LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.88486 3.88486 3.88486 Created orthogonal box = (0 0 0) to (4.75796 2.74701 130.09) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.34395 5.49402 6.72877 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 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -452.64224 -452.64224 3114.6964 817.42842 817.42842 7709.2324 -452.64224 0 100 -453.07051 -453.07051 -1623.9492 -1307.0211 -1307.0446 -2257.7818 -453.07051 0 200 -453.07943 -453.07943 -65.618847 -38.498538 -50.075185 -108.28282 -453.07943 0 300 -453.0803 -453.0803 -4.6619132 8.7560994 -12.016963 -10.724876 -453.0803 0 400 -453.08039 -453.08039 3.7030855 3.0866974 0.60794356 7.4146156 -453.08039 0 500 -453.08042 -453.08042 2.2991314 3.2077561 -0.58690526 4.2765435 -453.08042 0 600 -453.08042 -453.08042 -3.4112854 -4.0824304 -3.9638404 -2.1875852 -453.08042 0 700 -453.08042 -453.08042 -0.10522814 -1.6118786 0.68417812 0.61201603 -453.08042 0 800 -453.08043 -453.08043 0.052661982 -0.12115249 0.090230157 0.18890828 -453.08043 0 900 -453.08043 -453.08043 -0.9549145 -1.6258748 -0.76181094 -0.47705779 -453.08043 0 1000 -453.39535 -453.39535 107.25338 126.19638 63.893884 131.66987 -453.39535 0 1100 -453.41356 -453.41356 -866.44791 -1363.2112 -605.73551 -630.39702 -453.41356 0 1200 -453.42906 -453.42906 224.28489 121.54558 188.83518 362.47391 -453.42906 0 1300 -453.44082 -453.44082 -11.68899 54.958756 -6.5740612 -83.451665 -453.44082 0 1400 -453.44182 -453.44182 -141.31734 -131.24511 -4.8124541 -287.89446 -453.44182 0 1500 -453.44365 -453.44365 -5.9789064 -8.9651169 -1.7174202 -7.2541821 -453.44365 0 1600 -453.44806 -453.44806 -222.41075 -308.19537 -213.26792 -145.76897 -453.44806 0 1700 -453.44954 -453.44954 -33.211425 -56.356164 -8.3240584 -34.954051 -453.44954 0 1800 -453.44993 -453.44993 -12.462058 45.04545 -76.176629 -6.2549957 -453.44993 0 1900 -453.45501 -453.45501 9.8152301 29.179124 2.943448 -2.6768814 -453.45501 0 2000 -453.45814 -453.45814 -18.239651 49.834936 -71.836351 -32.71754 -453.45814 0 2100 -453.45942 -453.45942 32.803426 40.870438 10.403677 47.136162 -453.45942 0 2200 -453.46023 -453.46023 -105.84652 -170.79219 -34.045537 -112.70184 -453.46023 0 2300 -453.46058 -453.46058 -13.008297 -28.937461 16.088004 -26.175433 -453.46058 0 2400 -453.46092 -453.46092 5.1707214 4.960926 6.5521129 3.9991252 -453.46092 0 2500 -453.46104 -453.46104 181.02709 185.41427 259.3032 98.363791 -453.46104 0 2600 -453.46113 -453.46113 -10.462341 -7.2383859 -8.3664646 -15.782172 -453.46113 0 2700 -453.46117 -453.46117 7.5935188 7.9207624 9.8021161 5.0576778 -453.46117 0 2800 -453.46118 -453.46118 1.1826961 10.193402 -9.0800476 2.4347341 -453.46118 0 2900 -453.4613 -453.4613 6.8505706 16.207378 2.6432825 1.7010517 -453.4613 0 3000 -453.46131 -453.46131 -2.242821 -5.2056552 0.81487162 -2.3376793 -453.46131 0 3100 -453.46131 -453.46131 -0.16132037 -0.31750678 -0.32278836 0.15633405 -453.46131 0 3200 -453.46131 -453.46131 0.26617412 0.23007471 0.25288307 0.31556458 -453.46131 0 3300 -453.46131 -453.46131 -0.22631399 -0.2591182 -0.22600599 -0.19381778 -453.46131 0 3400 -453.46131 -453.46131 -0.071471791 -0.13493972 -0.0139389 -0.065536753 -453.46131 0 3500 -453.46131 -453.46131 0.10987744 0.094900979 0.094532398 0.14019895 -453.46131 0 3600 -453.46131 -453.46131 0.00022477543 0.0042062437 0.026629495 -0.030161412 -453.46131 0 3700 -453.46131 -453.46131 0.0056605315 0.0067164346 0.013773884 -0.0035087238 -453.46131 0 3800 -453.46131 -453.46131 -8.0559318e-05 0.00040803109 0.001607549 -0.0022572581 -453.46131 0 3900 -453.46131 -453.46131 0.00045896035 0.00012985768 0.0008487929 0.00039823045 -453.46131 0 3987 -453.46131 -453.46131 0.032884838 0.032551077 0.031780993 0.034322444 -453.46131 0 Loop time of 4.39642 on 1 procs for 3987 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 = -452.642243847 -453.461305687 -453.461305687 Force two-norm initial, final = 8.88596 6.05102e-05 Force max component initial, final = 8.18134 3.64095e-05 Final line search alpha, max atom move = 1 3.64095e-05 Iterations, force evaluations = 3987 7977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9988 | 2.9988 | 2.9988 | 0.0 | 68.21 Neigh | 0.80371 | 0.80371 | 0.80371 | 0.0 | 18.28 Comm | 0.20641 | 0.20641 | 0.20641 | 0.0 | 4.69 Output | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3867 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15523 ave 15523 max 15523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15523 Ave neighs/atom = 133.819 Neighbor list builds = 1552 Dangerous builds = 1027 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3987 -452.6838 -452.6838 2753.086 2506.3274 -577.98095 6330.9114 -452.6838 0 4000 -452.9716 -452.9716 3430.6099 4752.168 1540.2999 3999.3617 -452.9716 0 4100 -453.35152 -453.35152 -1300.8504 -1757.5439 -1558.2948 -586.71256 -453.35152 0 4200 -453.40188 -453.40188 587.38519 633.6672 394.35237 734.13601 -453.40188 0 4300 -453.4206 -453.4206 -141.18937 -235.11979 -188.77826 0.32994386 -453.4206 0 4400 -453.42519 -453.42519 -22.252354 5.0459808 -56.055315 -15.747727 -453.42519 0 4500 -453.43468 -453.43468 108.77185 73.222721 143.98304 109.10979 -453.43468 0 4600 -453.43674 -453.43674 -47.539112 -57.830763 -20.205755 -64.580818 -453.43674 0 4700 -453.44102 -453.44102 87.155296 194.86071 165.23646 -98.631276 -453.44102 0 4800 -453.44201 -453.44201 14.423323 27.960101 -3.8041833 19.114052 -453.44201 0 4900 -453.44272 -453.44272 -4.7561261 -5.0050626 -6.3188631 -2.9444525 -453.44272 0 5000 -453.44354 -453.44354 -31.481504 -26.611745 -26.960793 -40.871972 -453.44354 0 5100 -453.4437 -453.4437 54.141737 70.282828 63.278052 28.864332 -453.4437 0 5200 -453.44439 -453.44439 12.603995 41.623867 23.697675 -27.509558 -453.44439 0 5300 -453.44506 -453.44506 -7.1396858 -3.6975192 -3.1761152 -14.545423 -453.44506 0 5400 -453.44519 -453.44519 8.3825701 9.361483 9.6861936 6.1000337 -453.44519 0 5500 -453.44559 -453.44559 6.1195991 19.630772 17.734315 -19.00629 -453.44559 0 5600 -453.4458 -453.4458 -360.47069 -282.16037 -344.45773 -454.79396 -453.4458 0 5700 -453.44705 -453.44705 -3.0078882 4.2878449 0.0072431827 -13.318753 -453.44705 0 5800 -453.44716 -453.44716 -56.138897 -53.632927 -46.211664 -68.5721 -453.44716 0 5900 -453.44721 -453.44721 5.7626003 8.29119 8.5751277 0.42148316 -453.44721 0 6000 -453.44724 -453.44724 17.805736 29.812397 9.3736938 14.231118 -453.44724 0 6100 -453.44725 -453.44725 0.99095856 6.263287 7.2476884 -10.5381 -453.44725 0 6200 -453.44754 -453.44754 -3.7638297 -6.9977006 -6.2278002 1.9340116 -453.44754 0 6300 -453.44754 -453.44754 -0.068968083 -0.3121531 -0.36218537 0.46743422 -453.44754 0 6400 -453.44755 -453.44755 -0.67670932 -0.60454634 -0.33659994 -1.0889817 -453.44755 0 6500 -453.44755 -453.44755 -0.23068 0.74748598 -0.97703567 -0.46249032 -453.44755 0 6600 -453.44755 -453.44755 -0.33963071 -0.65312501 -0.032181771 -0.33358536 -453.44755 0 6700 -453.44755 -453.44755 -0.14247805 -0.34655058 0.025581167 -0.10646473 -453.44755 0 6800 -453.44755 -453.44755 -0.21524492 -0.20739981 -0.1979822 -0.24035275 -453.44755 0 6900 -453.44755 -453.44755 0.37304284 0.17805905 -1.5410501 2.4821195 -453.44755 0 7000 -453.44755 -453.44755 -0.25260317 -0.23136108 -0.17029733 -0.3561511 -453.44755 0 7100 -453.44755 -453.44755 -1.9875058 -2.4179604 -0.65563148 -2.8889254 -453.44755 0 7200 -453.44755 -453.44755 0.067701339 0.095100117 0.015024496 0.092979405 -453.44755 0 7300 -453.44755 -453.44755 -0.068057523 0.038800095 0.015683855 -0.25865652 -453.44755 0 7400 -453.44755 -453.44755 0.13817862 0.15415848 0.14236866 0.11800872 -453.44755 0 7500 -453.44755 -453.44755 -0.10928919 -0.18978135 0.034727801 -0.17281403 -453.44755 0 7600 -453.44755 -453.44755 0.039016176 -0.034956881 0.00092510489 0.15108031 -453.44755 0 7700 -453.44755 -453.44755 0.024066311 0.017129377 0.032411045 0.022658511 -453.44755 0 7800 -453.44755 -453.44755 0.0072424631 0.015198163 0.0014873293 0.0050418967 -453.44755 0 7900 -453.44755 -453.44755 -0.001417642 -0.023066314 0.0072851939 0.011528194 -453.44755 0 8000 -453.44755 -453.44755 0.0049696787 0.00039756242 0.0069291895 0.0075822843 -453.44755 0 8100 -453.44755 -453.44755 0.00073859336 -0.00094949391 0.0028889622 0.00027631179 -453.44755 0 8200 -453.44755 -453.44755 8.2058778e-05 0.00037141495 0.00041869796 -0.00054393658 -453.44755 0 8300 -453.44755 -453.44755 1.4957078e-06 -9.2095168e-06 -5.5671428e-06 1.9263783e-05 -453.44755 0 8400 -453.44755 -453.44755 0.00090085842 0.0010167807 0.00089527162 0.00079052294 -453.44755 0 8500 -453.44755 -453.44755 5.9201772e-08 4.3273935e-06 -3.2254942e-06 -9.242939e-07 -453.44755 0 8600 -453.44755 -453.44755 -1.9514155e-05 -1.68211e-05 -2.0379013e-05 -2.134235e-05 -453.44755 0 8700 -453.44755 -453.44755 3.7984446e-09 3.3946712e-08 -6.5771944e-08 4.3220566e-08 -453.44755 0 8751 -453.44755 -453.44755 2.3600078e-09 9.021593e-07 2.1453738e-06 -3.040453e-06 -453.44755 0 Loop time of 5.93068 on 1 procs for 4764 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 = -452.683795243 -453.447547677 -453.447547677 Force two-norm initial, final = 7.7671 4.10236e-09 Force max component initial, final = 6.71958 3.2266e-09 Final line search alpha, max atom move = 1 3.2266e-09 Iterations, force evaluations = 4764 9919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2231 | 4.2231 | 4.2231 | 0.0 | 71.21 Neigh | 0.96531 | 0.96531 | 0.96531 | 0.0 | 16.28 Comm | 0.22342 | 0.22342 | 0.22342 | 0.0 | 3.77 Output | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5179 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 1974 Dangerous builds = 1408 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8751 -453.44755 -453.44755 2.3600078e-09 9.021593e-07 2.1453738e-06 -3.040453e-06 -453.44755 0 8800 -453.44755 -453.44755 7.6163798e-07 7.9322216e-07 6.2406963e-07 8.6762217e-07 -453.44755 0 8900 -453.44755 -453.44755 6.787723e-10 -1.405988e-09 1.2575611e-09 2.1847438e-09 -453.44755 0 8911 -453.44755 -453.44755 3.0492082e-10 4.503834e-10 5.5779744e-10 -9.3418377e-11 -453.44755 0 Loop time of 0.214109 on 1 procs for 160 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.447547677 -453.447547677 -453.447547677 Force two-norm initial, final = 4.08995e-09 1.89053e-12 Force max component initial, final = 3.22718e-09 6.05571e-13 Final line search alpha, max atom move = 1 6.05571e-13 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18659 | 0.18659 | 0.18659 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016178 | 0.016178 | 0.016178 | 0.0 | 7.56 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.07 Other | | 0.01113 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8911 -453.43828 -453.43828 60.093676 -182.97116 253.67778 109.5744 -453.43828 0 9000 -453.43841 -453.43841 1.1115604 6.8262357 -1.7302837 -1.761271 -453.43841 0 9100 -453.43841 -453.43841 -0.21467569 -0.22542277 -0.3688152 -0.049789108 -453.43841 0 9200 -453.43841 -453.43841 0.36888179 0.37471375 0.34103069 0.39090094 -453.43841 0 9300 -453.43841 -453.43841 0.020026689 0.0023920572 0.026552358 0.031135652 -453.43841 0 9400 -453.43841 -453.43841 0.006604986 0.0032115729 0.010714317 0.0058890687 -453.43841 0 9418 -453.43841 -453.43841 0.010194419 0.0051965412 0.012218512 0.013168205 -453.43841 0 Loop time of 0.390416 on 1 procs for 507 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 = -453.438284466 -453.43840725 -453.43840725 Force two-norm initial, final = 0.353181 2.46378e-05 Force max component initial, final = 0.269257 1.39766e-05 Final line search alpha, max atom move = 1 1.39766e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29887 | 0.29887 | 0.29887 | 0.0 | 76.55 Neigh | 0.039252 | 0.039252 | 0.039252 | 0.0 | 10.05 Comm | 0.013475 | 0.013475 | 0.013475 | 0.0 | 3.45 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.12 Other | | 0.03828 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 74 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9418 -453.41405 -453.41405 165.95905 -89.55556 289.65552 297.77718 -453.41405 0 9500 -453.41455 -453.41455 11.592695 -25.109055 19.763011 40.124128 -453.41455 0 9600 -453.41455 -453.41455 -1.2277415 -0.99619274 -1.3661363 -1.3208956 -453.41455 0 9700 -453.41455 -453.41455 -0.33666747 0.013839261 -0.7579561 -0.26588559 -453.41455 0 9800 -453.41455 -453.41455 -0.061984953 -0.075262372 -0.080525649 -0.030166839 -453.41455 0 9900 -453.41455 -453.41455 -0.011621723 -0.007247754 -0.011212352 -0.016405063 -453.41455 0 9988 -453.41455 -453.41455 -0.010111617 -0.0027512511 -0.014034812 -0.013548789 -453.41455 0 Loop time of 0.863675 on 1 procs for 570 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 = -453.414048783 -453.414554808 -453.414554808 Force two-norm initial, final = 0.458566 2.82983e-05 Force max component initial, final = 0.316074 1.48959e-05 Final line search alpha, max atom move = 1 1.48959e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71073 | 0.71073 | 0.71073 | 0.0 | 82.29 Neigh | 0.065611 | 0.065611 | 0.065611 | 0.0 | 7.60 Comm | 0.015968 | 0.015968 | 0.015968 | 0.0 | 1.85 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.06 Other | | 0.07073 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 110 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 : 9988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9988 -453.38033 -453.38033 242.36898 -2.390913 300.14124 429.3566 -453.38033 0 10000 -453.38105 -453.38105 -30.411533 31.256372 28.797499 -151.28847 -453.38105 0 10100 -453.38126 -453.38126 50.538345 25.402705 55.114988 71.097343 -453.38126 0 10200 -453.38129 -453.38129 2.652365 2.9690877 2.9428487 2.0451588 -453.38129 0 10300 -453.38129 -453.38129 -0.039402535 -0.13617293 0.029047778 -0.011082454 -453.38129 0 10400 -453.38129 -453.38129 -0.0031665718 -0.0030497686 -0.0059833182 -0.00046662855 -453.38129 0 10500 -453.38129 -453.38129 -0.00047642157 -0.00041918755 -0.00034037581 -0.00066970134 -453.38129 0 10600 -453.38129 -453.38129 1.8740818e-06 3.0239352e-06 2.1272231e-06 4.7108714e-07 -453.38129 0 10700 -453.38129 -453.38129 -5.9487798e-09 -1.4476748e-08 -4.4477347e-09 1.0781431e-09 -453.38129 0 10800 -453.38129 -453.38129 1.1676233e-08 6.025198e-09 7.5689268e-10 2.8246608e-08 -453.38129 0 10900 -453.38129 -453.38129 -2.8068766e-09 1.8208768e-09 4.0340071e-10 -1.0644907e-08 -453.38129 0 10903 -453.38129 -453.38129 7.3708186e-09 6.4129422e-09 1.1247076e-08 4.4524377e-09 -453.38129 0 Loop time of 0.978929 on 1 procs for 915 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 = -453.380327795 -453.381290406 -453.381290406 Force two-norm initial, final = 0.568198 1.47772e-11 Force max component initial, final = 0.455773 1.19394e-11 Final line search alpha, max atom move = 1 1.19394e-11 Iterations, force evaluations = 915 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6768 | 0.6768 | 0.6768 | 0.0 | 69.14 Neigh | 0.17364 | 0.17364 | 0.17364 | 0.0 | 17.74 Comm | 0.030096 | 0.030096 | 0.030096 | 0.0 | 3.07 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.10 Other | | 0.09721 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 218 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10903 -453.34186 -453.34186 281.05736 64.976576 282.62669 495.5688 -453.34186 0 11000 -453.34304 -453.34304 0.47138036 -1.852301 -0.74942919 4.0158713 -453.34304 0 11100 -453.34307 -453.34307 -3.685894 -2.8832099 -10.883718 2.7092457 -453.34307 0 11200 -453.34308 -453.34308 0.0064114528 0.1060517 0.28100762 -0.36782496 -453.34308 0 11300 -453.34308 -453.34308 -0.19498409 0.012413291 -0.38410755 -0.213258 -453.34308 0 11400 -453.34308 -453.34308 0.0016388705 0.0023124543 0.0036842897 -0.0010801324 -453.34308 0 11500 -453.34308 -453.34308 -4.8540509e-07 -2.5721677e-05 4.6218963e-06 1.9643566e-05 -453.34308 0 11600 -453.34308 -453.34308 4.2843302e-07 6.7247802e-07 2.4652296e-06 -1.8524086e-06 -453.34308 0 11700 -453.34308 -453.34308 -8.1768757e-08 -4.5167368e-08 -1.7232025e-07 -2.7818649e-08 -453.34308 0 11793 -453.34308 -453.34308 -6.4682511e-08 -9.3084494e-08 -9.2092188e-08 -8.8708504e-09 -453.34308 0 Loop time of 0.805354 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.341855268 -453.3430795 -453.3430795 Force two-norm initial, final = 0.623623 1.49272e-10 Force max component initial, final = 0.526118 9.88472e-11 Final line search alpha, max atom move = 1 9.88472e-11 Iterations, force evaluations = 890 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60925 | 0.60925 | 0.60925 | 0.0 | 75.65 Neigh | 0.085673 | 0.085673 | 0.085673 | 0.0 | 10.64 Comm | 0.029555 | 0.029555 | 0.029555 | 0.0 | 3.67 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.12 Other | | 0.07975 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 188 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 : 11793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11793 -453.30194 -453.30194 292.41038 129.11482 242.68961 505.42671 -453.30194 0 11800 -453.30282 -453.30282 154.33627 122.5514 156.79404 183.66338 -453.30282 0 11900 -453.30315 -453.30315 14.018407 5.4747781 3.2641633 33.316279 -453.30315 0 12000 -453.30316 -453.30316 -0.79194096 -0.83659983 -0.50476512 -1.0344579 -453.30316 0 12100 -453.30316 -453.30316 0.11054368 0.075357582 0.019807351 0.23646609 -453.30316 0 12200 -453.30316 -453.30316 -0.0074119552 0.26840878 -0.25024215 -0.040402502 -453.30316 0 12300 -453.30316 -453.30316 0.0032274623 0.0038641444 0.0043212608 0.0014969816 -453.30316 0 12339 -453.30316 -453.30316 -4.1133349e-07 2.05805e-05 2.8581482e-05 -5.0395983e-05 -453.30316 0 Loop time of 0.485083 on 1 procs for 546 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 = -453.301936345 -453.303164964 -453.303164964 Force two-norm initial, final = 0.624725 9.79927e-08 Force max component initial, final = 0.536654 5.3505e-08 Final line search alpha, max atom move = 1 5.3505e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35149 | 0.35149 | 0.35149 | 0.0 | 72.46 Neigh | 0.069145 | 0.069145 | 0.069145 | 0.0 | 14.25 Comm | 0.018591 | 0.018591 | 0.018591 | 0.0 | 3.83 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.11 Other | | 0.04518 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 169 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12339 -453.26486 -453.26486 396.26492 434.19879 216.93907 537.65688 -453.26486 0 12400 -453.26622 -453.26622 21.791201 -8.1716999 -10.637031 84.182334 -453.26622 0 12500 -453.2663 -453.2663 -17.140581 -9.5020416 -16.544105 -25.375595 -453.2663 0 12600 -453.26631 -453.26631 0.35818414 0.37152734 0.11435576 0.58866931 -453.26631 0 12700 -453.26631 -453.26631 0.43239417 0.30650106 0.48485631 0.50582514 -453.26631 0 12800 -453.26631 -453.26631 -0.19940322 -0.22089663 -0.29480643 -0.082506599 -453.26631 0 12900 -453.26631 -453.26631 -0.020350064 -0.016574332 -0.016084209 -0.028391652 -453.26631 0 13000 -453.26631 -453.26631 -0.045467826 -0.047572911 -0.012280891 -0.076549676 -453.26631 0 13100 -453.26631 -453.26631 -0.024673134 -0.015091588 -0.035872767 -0.023055047 -453.26631 0 13200 -453.26631 -453.26631 -0.00012640436 0.00038519222 -0.00040580104 -0.00035860424 -453.26631 0 13300 -453.26631 -453.26631 -0.0001451405 -0.00014564516 -0.00014211661 -0.00014765972 -453.26631 0 13400 -453.26631 -453.26631 3.5036266e-06 2.6598774e-06 4.3429077e-06 3.5080946e-06 -453.26631 0 13500 -453.26631 -453.26631 8.7561728e-09 3.0864748e-09 1.1642769e-07 -9.3245646e-08 -453.26631 0 13527 -453.26631 -453.26631 2.5436281e-09 1.1797023e-08 1.8172818e-08 -2.2338957e-08 -453.26631 0 Loop time of 0.982515 on 1 procs for 1188 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 = -453.264862143 -453.266314465 -453.266314465 Force two-norm initial, final = 0.78135 5.15726e-11 Force max component initial, final = 0.570955 2.37231e-11 Final line search alpha, max atom move = 1 2.37231e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76927 | 0.76927 | 0.76927 | 0.0 | 78.30 Neigh | 0.081521 | 0.081521 | 0.081521 | 0.0 | 8.30 Comm | 0.034333 | 0.034333 | 0.034333 | 0.0 | 3.49 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.12 Other | | 0.09597 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 197 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 : 13527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13527 -453.24822 -453.24822 615.96796 1023.0426 215.03071 609.83055 -453.24822 0 13600 -453.25018 -453.25018 20.14775 35.535272 -12.486783 37.394761 -453.25018 0 13700 -453.25024 -453.25024 1.8140267 6.8868893 -0.49976788 -0.94504118 -453.25024 0 13800 -453.25024 -453.25024 -0.3978687 -1.1255674 0.061915077 -0.12995373 -453.25024 0 13900 -453.25024 -453.25024 -0.035672234 0.026796814 -0.054584015 -0.0792295 -453.25024 0 14000 -453.25024 -453.25024 0.072585382 0.14317632 0.077318759 -0.002738929 -453.25024 0 14100 -453.25024 -453.25024 0.037146918 0.04809626 0.010725735 0.05261876 -453.25024 0 14116 -453.25024 -453.25024 0.01967338 -0.00045435576 0.022042593 0.037431904 -453.25024 0 Loop time of 0.550798 on 1 procs for 589 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 = -453.248221691 -453.250243898 -453.250243898 Force two-norm initial, final = 1.29498 5.03246e-05 Force max component initial, final = 1.08662 3.97646e-05 Final line search alpha, max atom move = 1 3.97646e-05 Iterations, force evaluations = 589 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4068 | 0.4068 | 0.4068 | 0.0 | 73.86 Neigh | 0.071137 | 0.071137 | 0.071137 | 0.0 | 12.92 Comm | 0.02041 | 0.02041 | 0.02041 | 0.0 | 3.71 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.11 Other | | 0.05171 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 168 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14116 -453.23367 -453.23367 92.939071 -20.414636 50.094 249.13785 -453.23367 0 14200 -453.23385 -453.23385 -3.9292478 0.077590315 0.71745389 -12.582787 -453.23385 0 14300 -453.23385 -453.23385 3.0983173 6.331878 6.4014944 -3.4384203 -453.23385 0 14400 -453.23385 -453.23385 0.010795334 -0.025817803 0.17700876 -0.11880496 -453.23385 0 14500 -453.23385 -453.23385 -0.10934391 -0.17012748 -0.070502289 -0.087401953 -453.23385 0 14600 -453.23385 -453.23385 -0.048450059 -0.076368061 -0.017616861 -0.051365255 -453.23385 0 14700 -453.23385 -453.23385 -0.049801917 -0.10063482 -0.016178619 -0.032592308 -453.23385 0 14703 -453.23385 -453.23385 0.034745966 0.0882816 -0.0097429213 0.025699218 -453.23385 0 Loop time of 0.598454 on 1 procs for 587 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 = -453.233665653 -453.233854435 -453.233854435 Force two-norm initial, final = 0.273873 0.000115524 Force max component initial, final = 0.264692 9.38037e-05 Final line search alpha, max atom move = 1 9.38037e-05 Iterations, force evaluations = 587 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44707 | 0.44707 | 0.44707 | 0.0 | 74.70 Neigh | 0.075478 | 0.075478 | 0.075478 | 0.0 | 12.61 Comm | 0.021146 | 0.021146 | 0.021146 | 0.0 | 3.53 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.11 Other | | 0.05399 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 176 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14703 -453.21293 -453.21293 7.5498418 -40.139792 -39.457781 102.2471 -453.21293 0 14800 -453.21296 -453.21296 -0.70081355 -0.46623992 -0.24747591 -1.3887248 -453.21296 0 14900 -453.21296 -453.21296 -2.4480929 -3.1353647 -3.1054005 -1.1035134 -453.21296 0 15000 -453.21296 -453.21296 -0.60688909 -0.97135177 -0.38338734 -0.46592816 -453.21296 0 15100 -453.21296 -453.21296 0.048126696 0.12535445 0.19360395 -0.17457831 -453.21296 0 15118 -453.21296 -453.21296 -0.020741784 -0.021961621 0.020111586 -0.060375318 -453.21296 0 Loop time of 0.391792 on 1 procs for 415 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 = -453.212932208 -453.212963571 -453.212963571 Force two-norm initial, final = 0.124655 0.000108605 Force max component initial, final = 0.108635 6.41424e-05 Final line search alpha, max atom move = 1 6.41424e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29731 | 0.29731 | 0.29731 | 0.0 | 75.89 Neigh | 0.041457 | 0.041457 | 0.041457 | 0.0 | 10.58 Comm | 0.014356 | 0.014356 | 0.014356 | 0.0 | 3.66 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.13 Other | | 0.03809 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 98 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 : 15118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15118 -453.1848 -453.1848 117.44479 -322.54341 93.222866 581.65492 -453.1848 0 15200 -453.18538 -453.18538 -16.176492 -24.300679 -22.045668 -2.1831289 -453.18538 0 15300 -453.18542 -453.18542 1.3183903 2.5203179 2.5779514 -1.1430983 -453.18542 0 15400 -453.18542 -453.18542 0.6328592 0.92500706 1.0211274 -0.04755686 -453.18542 0 15500 -453.18542 -453.18542 -1.0399542 -1.8885246 -0.69721302 -0.53412486 -453.18542 0 15600 -453.18542 -453.18542 -0.35815485 -0.5548769 -0.26778581 -0.25180185 -453.18542 0 15700 -453.18542 -453.18542 -0.027723411 0.61375451 -0.26439965 -0.43252509 -453.18542 0 15797 -453.18542 -453.18542 -0.017282996 -0.03875122 -0.0092288794 -0.0038688894 -453.18542 0 Loop time of 0.686902 on 1 procs for 679 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 = -453.184798367 -453.185418527 -453.185418527 Force two-norm initial, final = 0.71684 4.39962e-05 Force max component initial, final = 0.617999 4.11862e-05 Final line search alpha, max atom move = 1 4.11862e-05 Iterations, force evaluations = 679 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51046 | 0.51046 | 0.51046 | 0.0 | 74.31 Neigh | 0.087316 | 0.087316 | 0.087316 | 0.0 | 12.71 Comm | 0.024721 | 0.024721 | 0.024721 | 0.0 | 3.60 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.11 Other | | 0.06352 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 196 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15797 -453.17348 -453.17348 -476.41371 -1036.2301 -199.25817 -193.75289 -453.17348 0 15800 -453.17383 -453.17383 152.99414 195.31452 125.42302 138.24489 -453.17383 0 15900 -453.17498 -453.17498 -3.7440558 -2.2124765 -2.4475619 -6.5721289 -453.17498 0 16000 -453.175 -453.175 -12.485954 -10.264382 -19.491356 -7.702125 -453.175 0 16100 -453.17501 -453.17501 5.3348718 3.0587497 3.9927737 8.9530919 -453.17501 0 16200 -453.17501 -453.17501 0.27035188 0.18517424 0.28076367 0.34511773 -453.17501 0 16300 -453.17501 -453.17501 -0.40773181 -0.30852357 -0.3699467 -0.54472515 -453.17501 0 16400 -453.17501 -453.17501 -0.012774963 -0.012800917 -0.0094931511 -0.01603082 -453.17501 0 16500 -453.17501 -453.17501 -0.0082095032 -0.057377048 -0.065931455 0.098679994 -453.17501 0 16600 -453.17501 -453.17501 0.031447473 0.031580413 0.024916346 0.037845661 -453.17501 0 16700 -453.17501 -453.17501 5.2522645e-05 7.0160037e-05 0.00052966522 -0.00044225732 -453.17501 0 16800 -453.17501 -453.17501 -2.7830758e-05 -2.3857594e-05 6.9193109e-05 -0.00012882779 -453.17501 0 16900 -453.17501 -453.17501 -2.5107895e-06 -2.8381546e-06 -4.0969476e-06 -5.9726631e-07 -453.17501 0 16987 -453.17501 -453.17501 -8.8756209e-09 -1.2633121e-08 1.0937357e-09 -1.5087477e-08 -453.17501 0 Loop time of 1.19524 on 1 procs for 1190 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 = -453.173480501 -453.175013544 -453.175013544 Force two-norm initial, final = 1.14684 3.80197e-11 Force max component initial, final = 1.10099 1.60256e-11 Final line search alpha, max atom move = 1 1.60256e-11 Iterations, force evaluations = 1190 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94313 | 0.94313 | 0.94313 | 0.0 | 78.91 Neigh | 0.099237 | 0.099237 | 0.099237 | 0.0 | 8.30 Comm | 0.045544 | 0.045544 | 0.045544 | 0.0 | 3.81 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.11 Other | | 0.1058 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 230 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16987 -453.17342 -453.17342 -336.75743 -274.24237 -309.52643 -426.50348 -453.17342 0 17000 -453.17419 -453.17419 -44.903835 -21.559792 -38.047166 -75.104548 -453.17419 0 17100 -453.17439 -453.17439 -2.0793661 0.88009806 -0.049771367 -7.0684251 -453.17439 0 17200 -453.1744 -453.1744 2.2189807 1.2211252 1.5458922 3.8899248 -453.1744 0 17300 -453.17441 -453.17441 0.2680602 1.703606 1.1059033 -2.0053287 -453.17441 0 17400 -453.17441 -453.17441 -2.0827982 -2.2575192 -2.2122496 -1.7786257 -453.17441 0 17500 -453.17441 -453.17441 -1.1641672 -0.92269382 -1.0117687 -1.558039 -453.17441 0 17600 -453.17441 -453.17441 -0.20270277 -0.1588154 -0.86840145 0.41910852 -453.17441 0 17700 -453.17441 -453.17441 0.036236453 0.27776649 -0.20258586 0.033528734 -453.17441 0 17800 -453.17441 -453.17441 -0.0048357012 -0.0034479764 -0.0049639452 -0.0060951819 -453.17441 0 17900 -453.17441 -453.17441 -3.0894605e-05 0.00011069789 -0.00016228797 -4.1093739e-05 -453.17441 0 18000 -453.17441 -453.17441 -9.9774771e-07 -2.4709662e-06 -4.2114583e-06 3.6891814e-06 -453.17441 0 18100 -453.17441 -453.17441 2.3843295e-08 -4.4058186e-07 1.3541065e-06 -8.4199474e-07 -453.17441 0 18103 -453.17441 -453.17441 1.9251694e-07 1.0853965e-06 8.1775003e-07 -1.3255957e-06 -453.17441 0 Loop time of 1.03761 on 1 procs for 1116 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 = -453.173420325 -453.174407099 -453.174407099 Force two-norm initial, final = 0.640948 2.03332e-09 Force max component initial, final = 0.45301 1.40789e-09 Final line search alpha, max atom move = 1 1.40789e-09 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79099 | 0.79099 | 0.79099 | 0.0 | 76.23 Neigh | 0.11027 | 0.11027 | 0.11027 | 0.0 | 10.63 Comm | 0.036659 | 0.036659 | 0.036659 | 0.0 | 3.53 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.03 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.11 Other | | 0.09824 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 238 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18103 -453.17231 -453.17231 -66.851626 -150.02129 -150.81425 100.28065 -453.17231 0 18200 -453.17263 -453.17263 -4.2147633 -3.1666119 -1.7893591 -7.6883191 -453.17263 0 18300 -453.17264 -453.17264 -6.3906405 -3.1917796 -6.5922349 -9.3879069 -453.17264 0 18400 -453.17265 -453.17265 -3.3917584 2.1036019 -6.4582013 -5.8206757 -453.17265 0 18500 -453.17265 -453.17265 -7.7709205 -8.6537442 -8.8730782 -5.7859392 -453.17265 0 18600 -453.17265 -453.17265 0.1523246 -0.30851522 -1.0472688 1.8127578 -453.17265 0 18700 -453.17266 -453.17266 1.401258 0.63622529 0.58179249 2.9857562 -453.17266 0 18800 -453.17266 -453.17266 -6.1501512 -5.3223336 -4.8314721 -8.2966479 -453.17266 0 18900 -453.17266 -453.17266 -6.6753655 -4.4560724 -9.2848713 -6.2851528 -453.17266 0 19000 -453.17267 -453.17267 -0.14397249 0.37821825 -0.26458691 -0.5455488 -453.17267 0 19100 -453.17267 -453.17267 -0.11171194 0.014123625 0.05339707 -0.4026565 -453.17267 0 19200 -453.17267 -453.17267 -8.3045563 -4.8883389 -0.57544337 -19.449887 -453.17267 0 19300 -453.17267 -453.17267 0.034257026 0.038097396 0.026970543 0.03770314 -453.17267 0 19400 -453.17267 -453.17267 0.050194854 0.051068819 0.017546496 0.081969248 -453.17267 0 19500 -453.17267 -453.17267 0.034055314 0.024585222 0.021440574 0.056140146 -453.17267 0 19600 -453.17267 -453.17267 0.00037955337 -0.00074502821 -0.00032066833 0.0022043567 -453.17267 0 19700 -453.17267 -453.17267 -1.1842485e-06 -3.132186e-05 3.31785e-05 -5.409386e-06 -453.17267 0 19800 -453.17267 -453.17267 -9.3179289e-07 -1.0538582e-06 -8.1103075e-07 -9.3048975e-07 -453.17267 0 19801 -453.17267 -453.17267 7.5244541e-08 2.0923792e-07 -8.4737462e-08 1.0123316e-07 -453.17267 0 Loop time of 1.60062 on 1 procs for 1698 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 = -453.17230852 -453.17267131 -453.17267131 Force two-norm initial, final = 0.261948 5.90848e-10 Force max component initial, final = 0.160163 2.22197e-10 Final line search alpha, max atom move = 1 2.22197e-10 Iterations, force evaluations = 1698 3414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2412 | 1.2412 | 1.2412 | 0.0 | 77.55 Neigh | 0.14851 | 0.14851 | 0.14851 | 0.0 | 9.28 Comm | 0.052703 | 0.052703 | 0.052703 | 0.0 | 3.29 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.02 Modify | 0.0017552 | 0.0017552 | 0.0017552 | 0.0 | 0.11 Other | | 0.156 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 352 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19801 -453.1688 -453.1688 -219.57111 -77.975614 -327.75178 -252.98594 -453.1688 0 19900 -453.17036 -453.17036 -27.904685 -29.718319 -30.236001 -23.759735 -453.17036 0 20000 -453.17042 -453.17042 -1.4044688 0.87239338 2.0207254 -7.1065251 -453.17042 0 20100 -453.17043 -453.17043 10.037849 4.8020037 4.3122106 20.999332 -453.17043 0 20200 -453.17043 -453.17043 -12.002188 -17.721747 -14.687807 -3.5970094 -453.17043 0 20300 -453.17043 -453.17043 1.0031096 0.59178733 -0.54957649 2.967118 -453.17043 0 20400 -453.17044 -453.17044 -2.6129976 1.7826985 -5.0540043 -4.5676871 -453.17044 0 20500 -453.17044 -453.17044 0.40183872 0.17373188 0.20875472 0.82302958 -453.17044 0 20600 -453.17044 -453.17044 5.405946 6.4459433 6.9068255 2.8650691 -453.17044 0 20700 -453.17044 -453.17044 0.062487962 0.052888645 0.14865511 -0.014079867 -453.17044 0 20800 -453.17044 -453.17044 -0.048900465 -0.075230977 0.076771968 -0.14824239 -453.17044 0 20841 -453.17044 -453.17044 0.0080035104 0.0020437999 0.0049263863 0.017040345 -453.17044 0 Loop time of 1.18729 on 1 procs for 1040 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 = -453.168797105 -453.170440454 -453.170440454 Force two-norm initial, final = 0.45693 2.87999e-05 Force max component initial, final = 0.34804 1.80997e-05 Final line search alpha, max atom move = 1 1.80997e-05 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83018 | 0.83018 | 0.83018 | 0.0 | 69.92 Neigh | 0.19417 | 0.19417 | 0.19417 | 0.0 | 16.35 Comm | 0.040387 | 0.040387 | 0.040387 | 0.0 | 3.40 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.011006 | 0.011006 | 0.011006 | 0.0 | 0.93 Other | | 0.1113 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 388 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20841 -453.16199 -453.16199 196.92814 223.43864 -238.81405 606.15985 -453.16199 0 20900 -453.16264 -453.16264 54.758947 44.25154 33.712538 86.312764 -453.16264 0 21000 -453.16272 -453.16272 6.8921803 10.49974 13.976379 -3.7995777 -453.16272 0 21100 -453.16273 -453.16273 -18.157374 -18.238519 -17.812214 -18.421389 -453.16273 0 21200 -453.16273 -453.16273 -45.707486 -56.608354 -63.696492 -16.817612 -453.16273 0 21300 -453.16299 -453.16299 5.6780285 20.318512 46.759534 -50.04396 -453.16299 0 21400 -453.16312 -453.16312 2.4553736 8.0540113 13.211572 -13.899463 -453.16312 0 21500 -453.16317 -453.16317 -6.8187039 -13.801818 -20.434107 13.779814 -453.16317 0 21600 -453.16318 -453.16318 5.5414585 3.9083668 2.1685787 10.54743 -453.16318 0 21700 -453.16318 -453.16318 1.9405273 2.1387397 0.80444349 2.8783986 -453.16318 0 21800 -453.16319 -453.16319 11.821837 12.502847 13.169865 9.792801 -453.16319 0 21900 -453.16319 -453.16319 8.4245857 9.3914079 10.839114 5.0432354 -453.16319 0 22000 -453.16319 -453.16319 -0.93696915 -1.0670699 -0.8685873 -0.8752502 -453.16319 0 22100 -453.16319 -453.16319 0.17744624 0.3834749 -1.8088249 1.9576887 -453.16319 0 22200 -453.16319 -453.16319 0.28485084 0.04106949 0.54152646 0.27195656 -453.16319 0 22300 -453.16319 -453.16319 0.016797875 0.01621501 0.021056985 0.01312163 -453.16319 0 22359 -453.16319 -453.16319 -0.033451345 -0.047610446 -0.036649339 -0.016094249 -453.16319 0 Loop time of 1.88232 on 1 procs for 1518 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 = -453.161985854 -453.163188464 -453.163188464 Force two-norm initial, final = 0.734925 6.62536e-05 Force max component initial, final = 0.643466 5.05508e-05 Final line search alpha, max atom move = 1 5.05508e-05 Iterations, force evaluations = 1518 3051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2906 | 1.2906 | 1.2906 | 0.0 | 68.56 Neigh | 0.36874 | 0.36874 | 0.36874 | 0.0 | 19.59 Comm | 0.076183 | 0.076183 | 0.076183 | 0.0 | 4.05 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.02 Modify | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.09 Other | | 0.1449 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 800 Dangerous builds = 640 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22359 -453.14916 -453.14916 -37.03562 85.534676 -229.9598 33.318261 -453.14916 0 22400 -453.15326 -453.15326 -142.04447 -373.58496 -271.95737 219.40894 -453.15326 0 22500 -453.15712 -453.15712 58.587048 119.13144 63.342985 -6.7132785 -453.15712 0 22600 -453.1578 -453.1578 11.958114 16.025139 22.587641 -2.7384367 -453.1578 0 22700 -453.159 -453.159 4.5082408 1.5746193 -0.4444429 12.394546 -453.159 0 22800 -453.15904 -453.15904 0.71303837 -1.3248399 -1.4536326 4.9175876 -453.15904 0 22900 -453.15905 -453.15905 4.8071133 5.3282039 5.5599311 3.533205 -453.15905 0 23000 -453.15905 -453.15905 -13.952056 -10.816893 -9.3350152 -21.704259 -453.15905 0 23100 -453.15906 -453.15906 0.6810855 0.53573717 -1.4763297 2.983849 -453.15906 0 23200 -453.15906 -453.15906 -2.7659472 -3.2290775 -3.4313851 -1.637379 -453.15906 0 23300 -453.15907 -453.15907 -0.03220496 0.035488224 -0.015777775 -0.11632533 -453.15907 0 23400 -453.15907 -453.15907 -0.079374469 -0.12112514 -0.074060206 -0.042938062 -453.15907 0 23500 -453.15907 -453.15907 0.0092511137 0.012881056 0.0049017633 0.0099705216 -453.15907 0 23600 -453.15907 -453.15907 0.0086303917 0.019530994 -0.00170217 0.0080623511 -453.15907 0 23700 -453.15907 -453.15907 0.0015274665 0.00075018301 0.0020759487 0.0017562679 -453.15907 0 23800 -453.15907 -453.15907 4.9813795e-05 9.3123284e-05 1.0191073e-05 4.6127027e-05 -453.15907 0 23836 -453.15907 -453.15907 3.5388415e-08 -1.0009529e-07 -3.0920438e-07 5.1546491e-07 -453.15907 0 Loop time of 2.13151 on 1 procs for 1477 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 = -453.14915872 -453.159065071 -453.159065071 Force two-norm initial, final = 0.266769 7.77831e-10 Force max component initial, final = 0.244152 5.47255e-10 Final line search alpha, max atom move = 1 5.47255e-10 Iterations, force evaluations = 1477 2971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3591 | 1.3591 | 1.3591 | 0.0 | 63.76 Neigh | 0.49051 | 0.49051 | 0.49051 | 0.0 | 23.01 Comm | 0.069631 | 0.069631 | 0.069631 | 0.0 | 3.27 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0015483 | 0.0015483 | 0.0015483 | 0.0 | 0.07 Other | | 0.2104 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 654 Dangerous builds = 507 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23836 -453.15426 -453.15426 -59.215866 145.26061 -184.34997 -138.55824 -453.15426 0 23900 -453.1562 -453.1562 23.992608 125.1058 -43.866449 -9.2615299 -453.1562 0 24000 -453.15683 -453.15683 4.6522609 -3.4299485 -2.5500417 19.936773 -453.15683 0 24100 -453.15703 -453.15703 -29.171168 4.9848278 -20.59713 -71.901203 -453.15703 0 24200 -453.15711 -453.15711 -11.010352 -15.381175 -18.119627 0.46974592 -453.15711 0 24300 -453.15713 -453.15713 0.82080968 1.815071 2.270752 -1.623394 -453.15713 0 24400 -453.15715 -453.15715 -2.24758 -1.7760125 -2.57801 -2.3887174 -453.15715 0 24500 -453.15715 -453.15715 0.1462704 0.046568035 0.3233948 0.068848359 -453.15715 0 24600 -453.15715 -453.15715 -0.050572932 -0.045098654 -0.030400544 -0.076219599 -453.15715 0 24700 -453.15715 -453.15715 -0.0083362515 -0.015907186 -0.0045830667 -0.0045185015 -453.15715 0 24800 -453.15715 -453.15715 -0.021811993 -0.038346749 -0.019517181 -0.0075720489 -453.15715 0 24869 -453.15715 -453.15715 0.013329856 0.015695821 0.01508845 0.0092052976 -453.15715 0 Loop time of 1.2226 on 1 procs for 1033 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 = -453.154263502 -453.157146185 -453.157146185 Force two-norm initial, final = 0.289948 3.12575e-05 Force max component initial, final = 0.195727 1.66529e-05 Final line search alpha, max atom move = 1 1.66529e-05 Iterations, force evaluations = 1033 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82439 | 0.82439 | 0.82439 | 0.0 | 67.43 Neigh | 0.26084 | 0.26084 | 0.26084 | 0.0 | 21.33 Comm | 0.044169 | 0.044169 | 0.044169 | 0.0 | 3.61 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.10 Other | | 0.09183 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 556 Dangerous builds = 443 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24869 -453.15136 -453.15136 174.43799 357.64215 -88.83839 254.51023 -453.15136 0 24900 -453.1556 -453.1556 18.073329 17.234691 175.60845 -138.62315 -453.1556 0 25000 -453.15762 -453.15762 -3.7838704 4.0230659 85.262879 -100.63756 -453.15762 0 25100 -453.15859 -453.15859 2.8610358 -25.645026 -6.365083 40.593216 -453.15859 0 25200 -453.15933 -453.15933 3.4865281 50.328177 -87.137529 47.268936 -453.15933 0 25300 -453.15948 -453.15948 7.3111511 10.060596 -21.2809 33.153757 -453.15948 0 25400 -453.1596 -453.1596 87.170615 53.456214 30.975139 177.08049 -453.1596 0 25500 -453.15975 -453.15975 -17.369147 -25.622239 -25.826493 -0.65870808 -453.15975 0 25600 -453.15995 -453.15995 -0.10021738 -9.9075046 -15.254989 24.861842 -453.15995 0 25700 -453.15997 -453.15997 53.906352 53.824051 54.48345 53.411556 -453.15997 0 25800 -453.16 -453.16 8.4689493 6.7193665 5.3084449 13.379036 -453.16 0 25900 -453.16001 -453.16001 -3.6851568 0.0022132535 -2.3224487 -8.7352349 -453.16001 0 26000 -453.16002 -453.16002 4.726151 2.8818602 1.3238423 9.9727504 -453.16002 0 26100 -453.16005 -453.16005 -3.6152589 -4.9798627 -4.0421799 -1.823734 -453.16005 0 26200 -453.16006 -453.16006 -8.50663 -3.9264422 -11.300426 -10.293022 -453.16006 0 26300 -453.16007 -453.16007 -10.740578 -11.174111 -7.2581328 -13.789489 -453.16007 0 26400 -453.16007 -453.16007 -0.0089913255 0.42629517 0.31235211 -0.76562126 -453.16007 0 26500 -453.16007 -453.16007 -0.080279401 0.19509706 -0.19088531 -0.24504995 -453.16007 0 26600 -453.16007 -453.16007 -0.0017160875 -0.00056394727 -0.0017826613 -0.0028016538 -453.16007 0 26700 -453.16007 -453.16007 -0.00014567627 -0.00034728321 -0.00071607075 0.00062632515 -453.16007 0 26800 -453.16007 -453.16007 -9.0946892e-08 5.2500287e-06 -2.8731142e-06 -2.6497552e-06 -453.16007 0 26900 -453.16007 -453.16007 2.3288983e-08 2.3759488e-08 4.51057e-08 1.0017603e-09 -453.16007 0 26976 -453.16007 -453.16007 5.0278337e-09 1.2225808e-08 1.0848237e-08 -7.9905445e-09 -453.16007 0 Loop time of 3.25252 on 1 procs for 2107 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 = -453.151355711 -453.160068003 -453.160068003 Force two-norm initial, final = 0.491113 2.94542e-11 Force max component initial, final = 0.379598 1.29751e-11 Final line search alpha, max atom move = 1 1.29751e-11 Iterations, force evaluations = 2107 4346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0184 | 2.0184 | 2.0184 | 0.0 | 62.06 Neigh | 0.80356 | 0.80356 | 0.80356 | 0.0 | 24.71 Comm | 0.15989 | 0.15989 | 0.15989 | 0.0 | 4.92 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.01 Modify | 0.002265 | 0.002265 | 0.002265 | 0.0 | 0.07 Other | | 0.268 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 1314 Dangerous builds = 1009 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26976 -453.144 -453.144 145.66839 298.3206 -11.33311 150.0177 -453.144 0 27000 -453.1448 -453.1448 -12.321097 -2.6013991 21.147805 -55.509695 -453.1448 0 27100 -453.14503 -453.14503 -9.8026115 -1.8816276 -7.7266795 -19.799527 -453.14503 0 27200 -453.14507 -453.14507 -2.4004293 1.7196932 0.60434527 -9.5253264 -453.14507 0 27300 -453.14508 -453.14508 -0.91309645 0.080799625 0.84475851 -3.6648475 -453.14508 0 27400 -453.1451 -453.1451 5.55273 7.5480003 8.6827846 0.42740503 -453.1451 0 27500 -453.14511 -453.14511 -5.0366273 -4.2615441 -3.856411 -6.9919267 -453.14511 0 27600 -453.14511 -453.14511 0.038404513 -0.18577046 -0.29929742 0.60028142 -453.14511 0 27700 -453.14511 -453.14511 2.2162233 6.2760423 -0.20747263 0.58010041 -453.14511 0 27800 -453.14511 -453.14511 0.98814002 1.0465477 1.0621617 0.85571072 -453.14511 0 27900 -453.14511 -453.14511 -1.7999516 -1.0191818 -1.9280121 -2.4526609 -453.14511 0 28000 -453.14511 -453.14511 -1.033423 -1.0400082 -0.52490345 -1.5353574 -453.14511 0 28100 -453.14512 -453.14512 -0.070493558 -0.10364905 -0.046952954 -0.06087867 -453.14512 0 28200 -453.14512 -453.14512 -0.040187822 -0.00076534702 -0.059394458 -0.060403661 -453.14512 0 28300 -453.14512 -453.14512 -0.043901544 -0.081422408 0.004617496 -0.054899719 -453.14512 0 28400 -453.14512 -453.14512 -0.0075803294 0.0066033859 -0.031955275 0.0026109012 -453.14512 0 28500 -453.14512 -453.14512 -0.0047454696 0.0082451427 0.00018838904 -0.022669941 -453.14512 0 28600 -453.14512 -453.14512 -0.0077562069 -0.0057492661 -0.0051564561 -0.012362899 -453.14512 0 28695 -453.14512 -453.14512 0.014236887 0.012831069 0.021538048 0.0083415436 -453.14512 0 Loop time of 1.85475 on 1 procs for 1719 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 = -453.144004918 -453.145115333 -453.145115333 Force two-norm initial, final = 0.373494 2.8226e-05 Force max component initial, final = 0.316685 2.28701e-05 Final line search alpha, max atom move = 1 2.28701e-05 Iterations, force evaluations = 1719 3472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3809 | 1.3809 | 1.3809 | 0.0 | 74.45 Neigh | 0.24457 | 0.24457 | 0.24457 | 0.0 | 13.19 Comm | 0.057577 | 0.057577 | 0.057577 | 0.0 | 3.10 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Modify | 0.0018423 | 0.0018423 | 0.0018423 | 0.0 | 0.10 Other | | 0.1696 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 406 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28695 -453.10768 -453.10768 393.59897 356.59459 136.47266 687.72967 -453.10768 0 28700 -453.10901 -453.10901 -1387.8305 -1553.1347 -1775.0834 -835.2734 -453.10901 0 28800 -453.11147 -453.11147 21.133661 24.397949 46.882379 -7.8793433 -453.11147 0 28900 -453.11154 -453.11154 12.642966 11.633529 12.055474 14.239896 -453.11154 0 29000 -453.11156 -453.11156 0.33479904 -4.9120706 -2.3691712 8.2856389 -453.11156 0 29100 -453.11157 -453.11157 -3.0707671 -1.5605839 -3.0059775 -4.6457399 -453.11157 0 29200 -453.11157 -453.11157 0.033466998 -0.38022761 -0.85762561 1.3382542 -453.11157 0 29300 -453.11157 -453.11157 -2.1317509 -2.5293558 -2.813668 -1.0522289 -453.11157 0 29400 -453.11157 -453.11157 0.028959784 0.0046431912 -0.0036344178 0.085870578 -453.11157 0 29500 -453.11157 -453.11157 -0.027812314 -0.070948795 -0.012089929 -0.00039821822 -453.11157 0 29600 -453.11158 -453.11158 0.10855992 -0.13723903 0.4016454 0.061273373 -453.11158 0 29633 -453.11158 -453.11158 -0.0042574168 -0.016357323 0.018025179 -0.014440107 -453.11158 0 Loop time of 1.03247 on 1 procs for 938 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 = -453.10768193 -453.111575043 -453.111575043 Force two-norm initial, final = 0.858362 3.4407e-05 Force max component initial, final = 0.730209 1.91448e-05 Final line search alpha, max atom move = 1 1.91448e-05 Iterations, force evaluations = 938 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68032 | 0.68032 | 0.68032 | 0.0 | 65.89 Neigh | 0.2194 | 0.2194 | 0.2194 | 0.0 | 21.25 Comm | 0.050202 | 0.050202 | 0.050202 | 0.0 | 4.86 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.09 Other | | 0.08138 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 459 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29633 -453.05322 -453.05322 382.02313 323.85208 131.59001 690.62732 -453.05322 0 29700 -453.05793 -453.05793 -118.44029 -125.88906 -128.01369 -101.41813 -453.05793 0 29800 -453.05825 -453.05825 -4.1369412 2.1131555 -1.4823362 -13.041643 -453.05825 0 29900 -453.05828 -453.05828 4.2827905 7.7888884 1.5704017 3.4890814 -453.05828 0 30000 -453.05829 -453.05829 -0.18693612 0.07443471 0.11498525 -0.75022832 -453.05829 0 30100 -453.05829 -453.05829 0.12086294 0.22846209 -0.1583305 0.29245723 -453.05829 0 30200 -453.05829 -453.05829 -0.40782585 -0.4102973 -0.54629143 -0.26688882 -453.05829 0 30300 -453.05829 -453.05829 0.0083328435 -0.028033505 0.017744536 0.035287499 -453.05829 0 30365 -453.05829 -453.05829 -0.0062261939 -0.00022165609 -0.0064017267 -0.012055199 -453.05829 0 Loop time of 0.798968 on 1 procs for 732 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 = -453.053221063 -453.058287665 -453.058287665 Force two-norm initial, final = 0.854044 1.68943e-05 Force max component initial, final = 0.733451 1.27988e-05 Final line search alpha, max atom move = 1 1.27988e-05 Iterations, force evaluations = 732 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57474 | 0.57474 | 0.57474 | 0.0 | 71.94 Neigh | 0.12788 | 0.12788 | 0.12788 | 0.0 | 16.01 Comm | 0.028771 | 0.028771 | 0.028771 | 0.0 | 3.60 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.11 Other | | 0.06656 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 280 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30365 -452.98546 -452.98546 131.46524 274.73202 -34.934162 154.59787 -452.98546 0 30400 -452.98759 -452.98759 -68.254127 -48.161947 -72.948008 -83.652427 -452.98759 0 30500 -452.98762 -452.98762 0.074630057 0.86259033 1.0611911 -1.6998913 -452.98762 0 30600 -452.98763 -452.98763 0.34623538 -0.013292 2.6643004 -1.6123022 -452.98763 0 30700 -452.98763 -452.98763 -0.090103338 0.048765146 0.29980862 -0.61888378 -452.98763 0 30800 -452.98763 -452.98763 -1.6304755 -1.549382 -1.231299 -2.1107454 -452.98763 0 30900 -452.98763 -452.98763 0.014673245 -0.35493064 0.42760597 -0.028655595 -452.98763 0 31000 -452.98763 -452.98763 -0.067023786 -0.063004863 -0.11455912 -0.023507371 -452.98763 0 31100 -452.98763 -452.98763 0.015346203 0.0046449032 -0.021953737 0.063347442 -452.98763 0 31194 -452.98763 -452.98763 -6.9849714e-06 -1.2500084e-05 -4.2009646e-05 3.3554816e-05 -452.98763 0 Loop time of 0.92478 on 1 procs for 829 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 = -452.985460311 -452.987627708 -452.987627708 Force two-norm initial, final = 0.399532 1.18331e-07 Force max component initial, final = 0.291872 4.4638e-08 Final line search alpha, max atom move = 1 4.4638e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75319 | 0.75319 | 0.75319 | 0.0 | 81.45 Neigh | 0.058084 | 0.058084 | 0.058084 | 0.0 | 6.28 Comm | 0.040768 | 0.040768 | 0.040768 | 0.0 | 4.41 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.10 Other | | 0.07166 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31194 -452.8999 -452.8999 522.69711 376.77487 280.03573 911.28071 -452.8999 0 31200 -452.90386 -452.90386 624.38212 399.58924 225.54493 1248.0122 -452.90386 0 31300 -452.90537 -452.90537 1.5278785 3.5731128 2.7527393 -1.7422165 -452.90537 0 31400 -452.9054 -452.9054 6.8876711 7.1109057 7.1534041 6.3987034 -452.9054 0 31500 -452.9054 -452.9054 2.2705179 -1.1561147 4.4141868 3.5534814 -452.9054 0 31600 -452.9054 -452.9054 -0.09407676 -0.62808067 0.42177376 -0.075923377 -452.9054 0 31700 -452.9054 -452.9054 -0.046283465 -0.037097527 -0.076109528 -0.02564334 -452.9054 0 31800 -452.9054 -452.9054 -0.098615722 -0.008420247 -0.078980557 -0.20844636 -452.9054 0 31900 -452.9054 -452.9054 0.0029066151 0.0028553813 0.0027549917 0.0031094723 -452.9054 0 31924 -452.9054 -452.9054 -3.2581778e-05 0.00029542478 0.00029440395 -0.00068757406 -452.9054 0 Loop time of 0.991379 on 1 procs for 730 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 = -452.899900012 -452.905404125 -452.905404125 Force two-norm initial, final = 1.12901 1.66008e-06 Force max component initial, final = 0.968218 7.30502e-07 Final line search alpha, max atom move = 1 7.30502e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75387 | 0.75387 | 0.75387 | 0.0 | 76.04 Neigh | 0.080887 | 0.080887 | 0.080887 | 0.0 | 8.16 Comm | 0.064754 | 0.064754 | 0.064754 | 0.0 | 6.53 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.08 Other | | 0.09088 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 196 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31924 -452.82427 -452.82427 909.6702 949.2837 596.69275 1183.0342 -452.82427 0 32000 -452.83272 -452.83272 0.52115815 -1.9255555 -7.9009977 11.390028 -452.83272 0 32100 -452.83285 -452.83285 -0.84261355 1.92971 3.4325084 -7.8900591 -452.83285 0 32200 -452.83285 -452.83285 3.5703605 2.6418497 3.4916348 4.577597 -452.83285 0 32300 -452.83285 -452.83285 -0.87151798 0.60565115 -1.4139403 -1.8062648 -452.83285 0 32400 -452.83285 -452.83285 -1.270454 -1.0024704 0.36331002 -3.1722018 -452.83285 0 32500 -452.83285 -452.83285 0.0026020116 -0.032995904 0.043295535 -0.0024935964 -452.83285 0 32600 -452.83285 -452.83285 -0.061952126 -0.024480228 -0.10204996 -0.059326188 -452.83285 0 32700 -452.83285 -452.83285 0.0028380778 -0.001123654 0.01102768 -0.0013897927 -452.83285 0 32726 -452.83285 -452.83285 0.0056739792 0.015628662 -0.0022712648 0.0036645401 -452.83285 0 Loop time of 1.07592 on 1 procs for 802 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 = -452.824265451 -452.832848672 -452.832848672 Force two-norm initial, final = 1.7712 1.78295e-05 Force max component initial, final = 1.25733 1.66153e-05 Final line search alpha, max atom move = 1 1.66153e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79046 | 0.79046 | 0.79046 | 0.0 | 73.47 Neigh | 0.1459 | 0.1459 | 0.1459 | 0.0 | 13.56 Comm | 0.04406 | 0.04406 | 0.04406 | 0.0 | 4.10 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.09 Other | | 0.09437 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 174 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32726 -452.75719 -452.75719 349.69057 62.956436 158.95313 827.16214 -452.75719 0 32800 -452.76103 -452.76103 -10.721378 -11.5554 3.5704316 -24.179165 -452.76103 0 32900 -452.76116 -452.76116 -11.696317 -1.5336695 6.6925072 -40.24779 -452.76116 0 33000 -452.76118 -452.76118 -0.58544922 -0.68505707 -0.15583595 -0.91545465 -452.76118 0 33100 -452.76118 -452.76118 0.36712861 -0.60974869 0.58217221 1.1289623 -452.76118 0 33200 -452.76118 -452.76118 -0.037084957 -0.0091338527 0.092339789 -0.19446081 -452.76118 0 33300 -452.76118 -452.76118 0.11012795 0.18955202 -0.028816997 0.16964883 -452.76118 0 33400 -452.76118 -452.76118 0.03122689 0.021610412 0.044126978 0.02794328 -452.76118 0 33500 -452.76118 -452.76118 -0.00064026063 0.0024642901 -0.0016634973 -0.0027215747 -452.76118 0 33600 -452.76118 -452.76118 -0.00072734245 0.0044624221 -0.0040110904 -0.002633359 -452.76118 0 33700 -452.76118 -452.76118 -6.7881161e-05 6.7709184e-05 -0.00027535252 3.9998501e-06 -452.76118 0 33708 -452.76118 -452.76118 -6.9431849e-05 0.00027427276 -1.0972501e-05 -0.00047159581 -452.76118 0 Loop time of 1.04028 on 1 procs for 982 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 = -452.757194686 -452.761176161 -452.761176161 Force two-norm initial, final = 0.932306 5.94746e-07 Force max component initial, final = 0.879495 5.01335e-07 Final line search alpha, max atom move = 1 5.01335e-07 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79626 | 0.79626 | 0.79626 | 0.0 | 76.54 Neigh | 0.10875 | 0.10875 | 0.10875 | 0.0 | 10.45 Comm | 0.035653 | 0.035653 | 0.035653 | 0.0 | 3.43 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.11 Other | | 0.09823 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 230 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33708 -452.68413 -452.68413 338.50406 67.07725 160.97123 787.46369 -452.68413 0 33800 -452.68756 -452.68756 -8.2263771 -4.3379094 -17.127828 -3.2133942 -452.68756 0 33900 -452.6876 -452.6876 9.9012395 8.143821 7.4304328 14.129465 -452.6876 0 34000 -452.68762 -452.68762 -2.3646916 -1.7967305 -3.2297054 -2.0676389 -452.68762 0 34100 -452.68763 -452.68763 0.56874453 0.44606134 2.9627319 -1.7025596 -452.68763 0 34200 -452.68763 -452.68763 0.05220058 0.10534126 0.033026125 0.018234356 -452.68763 0 34300 -452.68763 -452.68763 0.033052015 0.059207613 -0.013360211 0.053308642 -452.68763 0 34400 -452.68763 -452.68763 0.001678817 0.0042110489 0.0045722538 -0.0037468516 -452.68763 0 34500 -452.68763 -452.68763 -0.00023169363 -3.9409564e-05 -0.00063347065 -2.2200665e-05 -452.68763 0 34600 -452.68763 -452.68763 -2.3504456e-05 1.2337216e-05 -2.8965105e-05 -5.3885478e-05 -452.68763 0 34700 -452.68763 -452.68763 -5.4895781e-06 -5.2056876e-06 -5.2366356e-06 -6.0264113e-06 -452.68763 0 34800 -452.68763 -452.68763 6.9738458e-08 7.3564057e-08 7.6452971e-08 5.9198347e-08 -452.68763 0 34881 -452.68763 -452.68763 2.3689169e-08 1.1205823e-08 4.6903015e-10 5.9392654e-08 -452.68763 0 Loop time of 1.17815 on 1 procs for 1173 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 = -452.684129651 -452.687626564 -452.687626564 Force two-norm initial, final = 0.88936 6.61735e-11 Force max component initial, final = 0.837456 6.31528e-11 Final line search alpha, max atom move = 1 6.31528e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89239 | 0.89239 | 0.89239 | 0.0 | 75.74 Neigh | 0.13076 | 0.13076 | 0.13076 | 0.0 | 11.10 Comm | 0.041659 | 0.041659 | 0.041659 | 0.0 | 3.54 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.12 Other | | 0.1117 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 286 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34881 -452.6137 -452.6137 299.84041 46.483531 147.14371 705.894 -452.6137 0 34900 -452.61604 -452.61604 2.6614562 -26.050596 -3.8595059 37.89447 -452.61604 0 35000 -452.61643 -452.61643 -6.6118282 -4.7568928 -4.2240635 -10.854528 -452.61643 0 35100 -452.61643 -452.61643 8.7976218 8.7560576 11.302 6.3348079 -452.61643 0 35200 -452.61644 -452.61644 -2.4105939 -2.5594448 -1.9099463 -2.7623906 -452.61644 0 35300 -452.61644 -452.61644 -0.085426918 -0.32053233 -0.11319922 0.1774508 -452.61644 0 35400 -452.61644 -452.61644 0.38791701 0.011504672 0.83299253 0.31925383 -452.61644 0 35500 -452.61644 -452.61644 0.012237626 0.0085835396 0.0051318687 0.02299747 -452.61644 0 35600 -452.61644 -452.61644 -0.002873475 -0.0047565653 -0.010574265 0.0067104051 -452.61644 0 35700 -452.61644 -452.61644 -0.0001761936 -0.00025312951 -4.6389057e-06 -0.00027081239 -452.61644 0 35800 -452.61644 -452.61644 -0.00015896545 -6.7216154e-05 -0.00020969066 -0.00019998952 -452.61644 0 35900 -452.61644 -452.61644 -3.5535962e-06 -8.426525e-07 -2.2279722e-05 1.2461586e-05 -452.61644 0 36000 -452.61644 -452.61644 -5.5995044e-07 -1.1296202e-06 -1.5999227e-08 -5.342319e-07 -452.61644 0 36046 -452.61644 -452.61644 -7.4866966e-09 7.1837948e-09 9.3070916e-09 -3.8950976e-08 -452.61644 0 Loop time of 1.35099 on 1 procs for 1165 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 = -452.613698689 -452.616437724 -452.616437724 Force two-norm initial, final = 0.796215 4.96224e-11 Force max component initial, final = 0.750858 4.14262e-11 Final line search alpha, max atom move = 1 4.14262e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 76.30 Neigh | 0.14493 | 0.14493 | 0.14493 | 0.0 | 10.73 Comm | 0.040003 | 0.040003 | 0.040003 | 0.0 | 2.96 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.10 Other | | 0.1336 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 194 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36046 -452.54831 -452.54831 259.53669 29.406312 141.51419 607.68956 -452.54831 0 36100 -452.55017 -452.55017 16.525068 -9.8757775 -25.682305 85.133287 -452.55017 0 36200 -452.55029 -452.55029 -1.2423779 -2.0373069 -2.5564691 0.86664221 -452.55029 0 36300 -452.5503 -452.5503 -11.940644 -12.693696 -10.803872 -12.324364 -452.5503 0 36400 -452.5503 -452.5503 0.042432113 0.45575333 0.23950351 -0.5679605 -452.5503 0 36500 -452.5503 -452.5503 0.31922593 0.49253881 0.25346848 0.2116705 -452.5503 0 36563 -452.5503 -452.5503 0.038392524 0.03617671 0.03761504 0.041385821 -452.5503 0 Loop time of 0.569849 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.548308744 -452.550299058 -452.550299058 Force two-norm initial, final = 0.687649 7.51975e-05 Force max component initial, final = 0.646515 4.4025e-05 Final line search alpha, max atom move = 1 4.4025e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39737 | 0.39737 | 0.39737 | 0.0 | 69.73 Neigh | 0.098132 | 0.098132 | 0.098132 | 0.0 | 17.22 Comm | 0.021898 | 0.021898 | 0.021898 | 0.0 | 3.84 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.12 Other | | 0.05165 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 207 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36563 -452.48987 -452.48987 232.50022 24.681505 163.46898 509.35017 -452.48987 0 36600 -452.49118 -452.49118 -15.705824 -27.028719 18.128936 -38.217689 -452.49118 0 36700 -452.49126 -452.49126 -2.1370385 -0.87744703 0.76650294 -6.3001714 -452.49126 0 36800 -452.49126 -452.49126 2.052266 1.7880042 2.398566 1.9702278 -452.49126 0 36900 -452.49126 -452.49126 0.026337056 0.21200244 0.064093654 -0.19708492 -452.49126 0 37000 -452.49126 -452.49126 -0.061237004 -0.10805007 -0.088271448 0.01261051 -452.49126 0 37100 -452.49126 -452.49126 -0.021922988 -0.020825604 -0.018998975 -0.025944384 -452.49126 0 37200 -452.49126 -452.49126 -0.0053393839 -0.013536386 0.015104001 -0.017585767 -452.49126 0 37300 -452.49126 -452.49126 2.6088416e-05 -0.00078220394 0.001518032 -0.00065756278 -452.49126 0 37400 -452.49126 -452.49126 2.0065314e-06 -0.00047922588 0.00017334879 0.00031189668 -452.49126 0 37500 -452.49126 -452.49126 -1.5956793e-06 7.1854381e-05 -7.2904897e-06 -6.935093e-05 -452.49126 0 37600 -452.49126 -452.49126 -1.4170466e-07 -1.2632568e-06 -5.8904598e-07 1.4271888e-06 -452.49126 0 37700 -452.49126 -452.49126 -1.5618693e-08 -1.3613412e-08 -2.3273911e-08 -9.9687574e-09 -452.49126 0 37791 -452.49126 -452.49126 -1.0036017e-08 -2.749711e-08 -7.4273955e-09 4.8164539e-09 -452.49126 0 Loop time of 1.23479 on 1 procs for 1228 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 = -452.489871926 -452.491262127 -452.491262127 Force two-norm initial, final = 0.588398 3.16257e-11 Force max component initial, final = 0.541978 2.92664e-11 Final line search alpha, max atom move = 1 2.92664e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96197 | 0.96197 | 0.96197 | 0.0 | 77.91 Neigh | 0.098717 | 0.098717 | 0.098717 | 0.0 | 7.99 Comm | 0.052346 | 0.052346 | 0.052346 | 0.0 | 4.24 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.11 Other | | 0.1201 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15515 ave 15515 max 15515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15515 Ave neighs/atom = 133.75 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37791 -452.44048 -452.44048 248.4488 55.703486 254.28743 435.35549 -452.44048 0 37800 -452.44126 -452.44126 -25.550269 -6.8174467 2.0413705 -71.874731 -452.44126 0 37900 -452.44151 -452.44151 -3.8826764 1.381355 1.3098903 -14.339274 -452.44151 0 38000 -452.44153 -452.44153 -12.667491 -6.8983478 -4.8568906 -26.247235 -452.44153 0 38100 -452.44153 -452.44153 0.47999795 -0.25131226 0.98538755 0.70591857 -452.44153 0 38200 -452.44153 -452.44153 0.19280567 0.30884689 -0.089918687 0.35948881 -452.44153 0 38300 -452.44153 -452.44153 -0.0075305791 -0.014155731 -0.0087158514 0.00027984513 -452.44153 0 38400 -452.44153 -452.44153 -0.0025767743 -0.0014803311 -0.0022504137 -0.003999578 -452.44153 0 38474 -452.44153 -452.44153 -0.0072996443 -0.0049235186 -0.0083995327 -0.0085758816 -452.44153 0 Loop time of 0.722685 on 1 procs for 683 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 = -452.440479581 -452.441528268 -452.441528268 Force two-norm initial, final = 0.554162 1.6965e-05 Force max component initial, final = 0.463311 9.12667e-06 Final line search alpha, max atom move = 1 9.12667e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54598 | 0.54598 | 0.54598 | 0.0 | 75.55 Neigh | 0.078258 | 0.078258 | 0.078258 | 0.0 | 10.83 Comm | 0.026032 | 0.026032 | 0.026032 | 0.0 | 3.60 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.12 Other | | 0.07141 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 160 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38474 -452.40428 -452.40428 392.71684 225.45773 505.94701 446.74578 -452.40428 0 38500 -452.40543 -452.40543 -96.144133 -11.646841 -98.598387 -178.18717 -452.40543 0 38600 -452.40552 -452.40552 17.201982 6.2950751 42.897065 2.4138078 -452.40552 0 38700 -452.40553 -452.40553 4.1638066 13.019837 -5.3376951 4.8092777 -452.40553 0 38800 -452.40553 -452.40553 0.38613033 1.0895284 0.37084502 -0.3019824 -452.40553 0 38900 -452.40553 -452.40553 0.17876869 0.3012185 0.053059324 0.18202826 -452.40553 0 39000 -452.40553 -452.40553 -0.010040277 -0.016065892 -0.022158953 0.0081040147 -452.40553 0 39100 -452.40553 -452.40553 -0.0001033725 4.1777971e-05 -0.00029165198 -6.0243485e-05 -452.40553 0 39168 -452.40553 -452.40553 -0.0002346909 -0.00034555727 -0.00020016493 -0.0001583505 -452.40553 0 Loop time of 0.711102 on 1 procs for 694 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 = -452.40427938 -452.405531881 -452.405531881 Force two-norm initial, final = 0.768421 4.91087e-07 Force max component initial, final = 0.53852 3.67931e-07 Final line search alpha, max atom move = 1 3.67931e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53507 | 0.53507 | 0.53507 | 0.0 | 75.25 Neigh | 0.079655 | 0.079655 | 0.079655 | 0.0 | 11.20 Comm | 0.025726 | 0.025726 | 0.025726 | 0.0 | 3.62 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.11 Other | | 0.06969 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39168 -452.39119 -452.39119 531.00807 757.32805 380.81772 454.87845 -452.39119 0 39200 -452.39241 -452.39241 1.5829056 -4.2457016 -6.5015818 15.496 -452.39241 0 39300 -452.39251 -452.39251 23.421099 21.513185 20.031613 28.718497 -452.39251 0 39400 -452.39251 -452.39251 -8.4773449 -5.3998444 -6.1617005 -13.87049 -452.39251 0 39500 -452.39251 -452.39251 0.10419153 -1.2043539 -3.2127089 4.7296374 -452.39251 0 39600 -452.39251 -452.39251 0.056312964 0.031731043 0.2747982 -0.13759035 -452.39251 0 39700 -452.39251 -452.39251 -0.047711574 -0.011457308 -0.029202861 -0.10247455 -452.39251 0 39800 -452.39251 -452.39251 -0.020473518 -0.047425907 -0.01366294 -0.0003317066 -452.39251 0 39900 -452.39251 -452.39251 -0.0030716608 -0.005480953 0.0034291972 -0.0071632268 -452.39251 0 40000 -452.39251 -452.39251 -0.0056274428 -0.0020800853 -0.0094271818 -0.0053750613 -452.39251 0 40100 -452.39251 -452.39251 -6.5070415e-05 3.9391267e-05 -7.923186e-05 -0.00015537065 -452.39251 0 40200 -452.39251 -452.39251 -0.00016728978 -0.00014721585 -0.00018925291 -0.00016540057 -452.39251 0 40300 -452.39251 -452.39251 6.9599022e-08 -3.7455361e-06 3.8851954e-06 6.9137754e-08 -452.39251 0 40375 -452.39251 -452.39251 -7.0190777e-08 -2.7078163e-08 -1.4526116e-07 -3.8233004e-08 -452.39251 0 Loop time of 1.19179 on 1 procs for 1207 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.391192002 -452.392513728 -452.392513728 Force two-norm initial, final = 1.03261 1.70691e-10 Force max component initial, final = 0.806292 1.54719e-10 Final line search alpha, max atom move = 1 1.54719e-10 Iterations, force evaluations = 1207 2427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92714 | 0.92714 | 0.92714 | 0.0 | 77.79 Neigh | 0.099513 | 0.099513 | 0.099513 | 0.0 | 8.35 Comm | 0.042269 | 0.042269 | 0.042269 | 0.0 | 3.55 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.03 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.12 Other | | 0.1211 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 202 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40375 -452.39297 -452.39297 -84.224023 -59.987951 -146.94283 -45.741291 -452.39297 0 40400 -452.39299 -452.39299 -0.58346918 0.58313331 0.50062878 -2.8341696 -452.39299 0 40500 -452.39299 -452.39299 -0.01844327 -0.377319 0.25186781 0.070121381 -452.39299 0 40600 -452.39299 -452.39299 0.023210162 0.081853 -0.041110282 0.028887768 -452.39299 0 40700 -452.39299 -452.39299 0.0021127194 0.0022943487 0.0023592868 0.0016845227 -452.39299 0 40730 -452.39299 -452.39299 0.00038636912 0.00025142749 0.0004080159 0.00049966396 -452.39299 0 Loop time of 0.341026 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.392970327 -452.392987896 -452.392987896 Force two-norm initial, final = 0.1765 4.37832e-06 Force max component initial, final = 0.156489 1.02974e-06 Final line search alpha, max atom move = 1 1.02974e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27355 | 0.27355 | 0.27355 | 0.0 | 80.21 Neigh | 0.019695 | 0.019695 | 0.019695 | 0.0 | 5.78 Comm | 0.011712 | 0.011712 | 0.011712 | 0.0 | 3.43 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.13 Other | | 0.03554 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 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 : 40730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40730 -452.3987 -452.3987 -239.82075 -564.02373 76.929048 -232.36757 -452.3987 0 40800 -452.39916 -452.39916 3.243881 -2.466688 2.6941701 9.504161 -452.39916 0 40900 -452.39917 -452.39917 1.6976922 -6.06041 9.8717525 1.2817342 -452.39917 0 41000 -452.39917 -452.39917 -4.388208 -6.1778129 -3.4008106 -3.5860004 -452.39917 0 41100 -452.39917 -452.39917 0.37653953 0.35493215 0.36200945 0.41267697 -452.39917 0 41200 -452.39917 -452.39917 0.14166651 -0.061727434 0.16966407 0.31706288 -452.39917 0 41300 -452.39917 -452.39917 0.033914241 0.067649226 -0.0034975711 0.037591069 -452.39917 0 41400 -452.39917 -452.39917 0.01127923 0.0087204215 0.01517719 0.0099400791 -452.39917 0 41500 -452.39917 -452.39917 -0.0054929816 -0.0016601916 -0.0037661107 -0.011052642 -452.39917 0 41600 -452.39917 -452.39917 0.0022104773 0.0017254411 0.0010793033 0.0038266874 -452.39917 0 41700 -452.39917 -452.39917 -0.00084518956 0.00069898224 -0.00095683896 -0.0022777119 -452.39917 0 41800 -452.39917 -452.39917 -3.131117e-05 -3.2571034e-05 3.605831e-05 -9.7420785e-05 -452.39917 0 41900 -452.39917 -452.39917 1.4896706e-05 -0.00014405136 0.00013558414 5.3157339e-05 -452.39917 0 42000 -452.39917 -452.39917 2.1264286e-08 -2.1727607e-07 3.9153556e-07 -1.1046664e-07 -452.39917 0 42007 -452.39917 -452.39917 7.8597757e-08 -1.9096124e-06 1.6937017e-06 4.5170401e-07 -452.39917 0 Loop time of 1.20789 on 1 procs for 1277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.398699926 -452.399173073 -452.399173073 Force two-norm initial, final = 0.658209 3.4522e-09 Force max component initial, final = 0.600641 2.03417e-09 Final line search alpha, max atom move = 1 2.03417e-09 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9644 | 0.9644 | 0.9644 | 0.0 | 79.84 Neigh | 0.073259 | 0.073259 | 0.073259 | 0.0 | 6.07 Comm | 0.04155 | 0.04155 | 0.04155 | 0.0 | 3.44 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.03 Modify | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 0.12 Other | | 0.1269 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 158 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42007 -452.42759 -452.42759 -522.33189 -369.97292 -692.26867 -504.75409 -452.42759 0 42100 -452.42916 -452.42916 -10.808644 -8.6090061 -6.9241956 -16.89273 -452.42916 0 42200 -452.4292 -452.4292 1.363052 1.3993203 0.1967345 2.4931013 -452.4292 0 42300 -452.4292 -452.4292 1.5850637 1.1830326 1.450479 2.1216796 -452.4292 0 42400 -452.4292 -452.4292 -0.039341968 -0.087029356 -0.10257658 0.071580034 -452.4292 0 42500 -452.4292 -452.4292 -0.033881325 -0.39807248 0.28990938 0.006519124 -452.4292 0 42600 -452.4292 -452.4292 -0.0021293175 -0.0016336598 -0.0049936299 0.0002393371 -452.4292 0 42700 -452.4292 -452.4292 -0.00015031351 0.00039451953 -0.00077222783 -7.3232222e-05 -452.4292 0 42800 -452.4292 -452.4292 1.9187442e-06 -3.9205797e-06 7.5982259e-06 2.0785865e-06 -452.4292 0 42822 -452.4292 -452.4292 1.7832661e-07 3.173426e-07 4.4338187e-07 -2.2574463e-07 -452.4292 0 Loop time of 0.796139 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.427589536 -452.429201961 -452.429201961 Force two-norm initial, final = 1.00421 9.74887e-10 Force max component initial, final = 0.737108 4.72123e-10 Final line search alpha, max atom move = 1 4.72123e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61259 | 0.61259 | 0.61259 | 0.0 | 76.94 Neigh | 0.072371 | 0.072371 | 0.072371 | 0.0 | 9.09 Comm | 0.028517 | 0.028517 | 0.028517 | 0.0 | 3.58 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.12 Other | | 0.08157 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 154 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42822 -452.47439 -452.47439 -287.11333 -77.779307 -354.84573 -428.71496 -452.47439 0 42900 -452.47541 -452.47541 -48.830641 -13.95908 -92.750377 -39.782466 -452.47541 0 43000 -452.47544 -452.47544 -2.6850172 -6.4632628 0.92622073 -2.5180094 -452.47544 0 43100 -452.47544 -452.47544 -0.10112293 -0.33114136 -0.0095165077 0.037289061 -452.47544 0 43142 -452.47544 -452.47544 0.045610272 0.13229453 -0.010907769 0.015444059 -452.47544 0 Loop time of 0.349791 on 1 procs for 320 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 = -452.474394008 -452.475444029 -452.475444029 Force two-norm initial, final = 0.610477 0.000178073 Force max component initial, final = 0.456341 0.000140775 Final line search alpha, max atom move = 1 0.000140775 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23278 | 0.23278 | 0.23278 | 0.0 | 66.55 Neigh | 0.071593 | 0.071593 | 0.071593 | 0.0 | 20.47 Comm | 0.014203 | 0.014203 | 0.014203 | 0.0 | 4.06 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.10 Other | | 0.03078 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 156 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43142 -452.53052 -452.53052 -234.97415 -19.26835 -213.19139 -472.4627 -452.53052 0 43200 -452.53171 -452.53171 -5.1079222 -12.538877 -8.6359755 5.8510859 -452.53171 0 43300 -452.53175 -452.53175 2.3603104 3.8558701 3.6727412 -0.44768017 -452.53175 0 43400 -452.53176 -452.53176 -0.19955353 -0.55983861 -0.77157317 0.73275119 -452.53176 0 43500 -452.53176 -452.53176 0.58925569 0.60130796 0.62580928 0.54064981 -452.53176 0 43600 -452.53176 -452.53176 -0.028410349 0.062396666 0.022898743 -0.17052646 -452.53176 0 43700 -452.53176 -452.53176 0.05297991 -0.023821708 0.057220542 0.1255409 -452.53176 0 43800 -452.53176 -452.53176 0.036119262 0.064655904 0.0052676702 0.038434212 -452.53176 0 43900 -452.53176 -452.53176 2.2878009e-05 -0.00019126586 0.00024465185 1.524804e-05 -452.53176 0 44000 -452.53176 -452.53176 6.8553574e-05 -0.00023619813 0.00037044466 7.1414193e-05 -452.53176 0 44100 -452.53176 -452.53176 2.6464857e-06 1.8484162e-06 3.890515e-06 2.200526e-06 -452.53176 0 44200 -452.53176 -452.53176 3.4259843e-07 1.2315634e-06 -4.7913554e-07 2.7536743e-07 -452.53176 0 44300 -452.53176 -452.53176 7.9189028e-08 2.5580704e-08 1.2619008e-07 8.57963e-08 -452.53176 0 44311 -452.53176 -452.53176 -7.1206312e-09 -3.4879927e-09 -1.1331152e-08 -6.5427492e-09 -452.53176 0 Loop time of 1.17436 on 1 procs for 1169 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.530516569 -452.531764998 -452.531764998 Force two-norm initial, final = 0.568166 1.89517e-11 Force max component initial, final = 0.502821 1.20586e-11 Final line search alpha, max atom move = 1 1.20586e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89023 | 0.89023 | 0.89023 | 0.0 | 75.81 Neigh | 0.12218 | 0.12218 | 0.12218 | 0.0 | 10.40 Comm | 0.042588 | 0.042588 | 0.042588 | 0.0 | 3.63 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 0.12 Other | | 0.1177 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 247 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44311 -452.59393 -452.59393 -244.93185 -17.673413 -168.99236 -548.12978 -452.59393 0 44400 -452.59562 -452.59562 0.73200259 -3.5606061 -2.5690836 8.3256975 -452.59562 0 44500 -452.59566 -452.59566 2.3703334 3.1912621 3.3731239 0.54661418 -452.59566 0 44600 -452.59567 -452.59567 -0.3714692 -0.38490815 -0.3725133 -0.35698614 -452.59567 0 44700 -452.59567 -452.59567 -1.214305 -1.1158926 -0.72068105 -1.8063412 -452.59567 0 44800 -452.59567 -452.59567 0.42458515 0.10311493 0.65806452 0.51257599 -452.59567 0 44900 -452.59567 -452.59567 -0.0104035 0.040752587 -0.033242296 -0.038720791 -452.59567 0 45000 -452.59567 -452.59567 0.0004643434 0.00078753697 -0.00075993221 0.0013654254 -452.59567 0 45069 -452.59567 -452.59567 0.0010250754 0.00083613661 0.0010388966 0.001200193 -452.59567 0 Loop time of 0.78789 on 1 procs for 758 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 = -452.593932953 -452.595669611 -452.595669611 Force two-norm initial, final = 0.630929 1.96041e-06 Force max component initial, final = 0.583264 1.27725e-06 Final line search alpha, max atom move = 1 1.27725e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57888 | 0.57888 | 0.57888 | 0.0 | 73.47 Neigh | 0.10215 | 0.10215 | 0.10215 | 0.0 | 12.97 Comm | 0.029359 | 0.029359 | 0.029359 | 0.0 | 3.73 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.11 Other | | 0.07646 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 216 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45069 -452.66284 -452.66284 -175.943 32.798676 -163.98181 -396.64588 -452.66284 0 45100 -452.66435 -452.66435 -7.7578024 -7.1647833 0.11054644 -16.21917 -452.66435 0 45200 -452.66443 -452.66443 13.139893 17.309794 8.4446727 13.665212 -452.66443 0 45300 -452.66447 -452.66447 -5.776995 -12.000424 -4.0647392 -1.2658217 -452.66447 0 45400 -452.66448 -452.66448 -0.12968016 -0.09904054 -0.46169673 0.1716968 -452.66448 0 45500 -452.66448 -452.66448 0.0028667312 -0.31070133 0.30905245 0.010249074 -452.66448 0 45600 -452.66448 -452.66448 0.10568925 0.1796136 0.22514747 -0.087693329 -452.66448 0 45700 -452.66448 -452.66448 -0.017234766 -0.05340177 -0.031943841 0.033641314 -452.66448 0 45800 -452.66448 -452.66448 -0.0010159944 -0.00040255675 -0.0012657912 -0.0013796352 -452.66448 0 45900 -452.66448 -452.66448 6.1726045e-06 8.7178419e-06 4.0552771e-06 5.7446944e-06 -452.66448 0 45947 -452.66448 -452.66448 -9.2294576e-08 -9.7189755e-08 -9.1997944e-08 -8.7696029e-08 -452.66448 0 Loop time of 0.874902 on 1 procs for 878 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 = -452.662837561 -452.664476653 -452.664476653 Force two-norm initial, final = 0.488527 1.93567e-10 Force max component initial, final = 0.422005 1.03377e-10 Final line search alpha, max atom move = 1 1.03377e-10 Iterations, force evaluations = 878 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6554 | 0.6554 | 0.6554 | 0.0 | 74.91 Neigh | 0.099102 | 0.099102 | 0.099102 | 0.0 | 11.33 Comm | 0.032174 | 0.032174 | 0.032174 | 0.0 | 3.68 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.11 Other | | 0.08702 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 215 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45947 -452.73214 -452.73214 -607.76947 -255.67872 -170.01023 -1397.6195 -452.73214 0 46000 -452.74135 -452.74135 3.8337957 -14.592838 -9.0545739 35.148799 -452.74135 0 46100 -452.74301 -452.74301 -50.767604 -73.480201 -63.358113 -15.464497 -452.74301 0 46200 -452.74309 -452.74309 24.649736 28.372599 15.708379 29.868229 -452.74309 0 46300 -452.74311 -452.74311 -1.8099679 -2.2386871 -2.4698286 -0.7213881 -452.74311 0 46400 -452.74312 -452.74312 1.41484 -1.0311982 3.347335 1.9283832 -452.74312 0 46500 -452.74312 -452.74312 -0.039508992 0.39448102 0.4825211 -0.99552909 -452.74312 0 46600 -452.74312 -452.74312 -0.08910569 -0.10601477 -0.12304303 -0.038259269 -452.74312 0 46700 -452.74312 -452.74312 0.0026363601 0.035067653 0.060778983 -0.087937556 -452.74312 0 46800 -452.74312 -452.74312 0.075783615 0.12247603 0.0086483271 0.09622649 -452.74312 0 46900 -452.74312 -452.74312 0.1145141 -0.00047540958 0.15431975 0.18969794 -452.74312 0 47000 -452.74312 -452.74312 0.012253805 -0.0092102927 0.024548101 0.021423606 -452.74312 0 47100 -452.74312 -452.74312 -0.012893663 -0.0047005503 -0.015303995 -0.018676445 -452.74312 0 47200 -452.74312 -452.74312 -0.00040925618 -0.00040761569 -0.00026763367 -0.00055251918 -452.74312 0 47300 -452.74312 -452.74312 -0.00015791832 -0.00024340048 -0.00015565532 -7.4699148e-05 -452.74312 0 47400 -452.74312 -452.74312 3.3832555e-05 6.0237863e-05 2.9192591e-06 3.8340543e-05 -452.74312 0 47500 -452.74312 -452.74312 -3.0241849e-10 -6.8297581e-08 5.5355276e-08 1.203505e-08 -452.74312 0 47565 -452.74312 -452.74312 6.3526568e-09 8.4276745e-09 7.8795479e-09 2.7507481e-09 -452.74312 0 Loop time of 1.65484 on 1 procs for 1618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.732139535 -452.743121924 -452.743121924 Force two-norm initial, final = 1.54661 1.2896e-11 Force max component initial, final = 1.48684 8.95891e-12 Final line search alpha, max atom move = 1 8.95891e-12 Iterations, force evaluations = 1618 3245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2423 | 1.2423 | 1.2423 | 0.0 | 75.07 Neigh | 0.18314 | 0.18314 | 0.18314 | 0.0 | 11.07 Comm | 0.060959 | 0.060959 | 0.060959 | 0.0 | 3.68 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.02 Modify | 0.0019588 | 0.0019588 | 0.0019588 | 0.0 | 0.12 Other | | 0.1661 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 387 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47565 -452.83183 -452.83183 -449.55608 -102.53622 -172.40672 -1073.7253 -452.83183 0 47600 -452.83716 -452.83716 61.609206 87.923275 90.963901 5.9404414 -452.83716 0 47700 -452.83793 -452.83793 -29.626589 1.6405771 -67.754552 -22.765791 -452.83793 0 47800 -452.83799 -452.83799 -15.781112 -17.434055 -17.239495 -12.669787 -452.83799 0 47900 -452.83799 -452.83799 1.0631743 1.2737977 1.2689815 0.64674381 -452.83799 0 48000 -452.83799 -452.83799 -0.89236369 0.84019623 -5.524552 2.0072647 -452.83799 0 48100 -452.83799 -452.83799 -0.21530926 -0.27580789 -0.40177284 0.031652954 -452.83799 0 48200 -452.83799 -452.83799 -0.053395332 0.0095594223 0.017653236 -0.18739865 -452.83799 0 48300 -452.83799 -452.83799 0.2803834 0.35437654 0.29083725 0.1959364 -452.83799 0 48400 -452.83799 -452.83799 -0.01885281 -0.010655822 0.0086452997 -0.054547909 -452.83799 0 48500 -452.83799 -452.83799 -0.0033481298 -0.0026239469 -0.0031086722 -0.0043117704 -452.83799 0 48600 -452.83799 -452.83799 -6.7033919e-05 -7.6038322e-05 -3.4819357e-05 -9.0244079e-05 -452.83799 0 48700 -452.83799 -452.83799 -1.1646956e-07 1.3324751e-06 7.9332608e-08 -1.7612164e-06 -452.83799 0 48787 -452.83799 -452.83799 -7.7699354e-08 -1.3440159e-07 -6.1375929e-08 -3.7320542e-08 -452.83799 0 Loop time of 1.27387 on 1 procs for 1222 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 = -452.831832357 -452.837994271 -452.837994271 Force two-norm initial, final = 1.19165 1.64577e-10 Force max component initial, final = 1.14167 1.42824e-10 Final line search alpha, max atom move = 1 1.42824e-10 Iterations, force evaluations = 1222 2473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94101 | 0.94101 | 0.94101 | 0.0 | 73.87 Neigh | 0.15809 | 0.15809 | 0.15809 | 0.0 | 12.41 Comm | 0.04747 | 0.04747 | 0.04747 | 0.0 | 3.73 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 0.11 Other | | 0.1256 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 334 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48787 -452.92862 -452.92862 -636.74623 -487.65757 -395.70739 -1026.8737 -452.92862 0 48800 -452.93483 -452.93483 136.62652 197.61914 193.15051 19.109911 -452.93483 0 48900 -452.93624 -452.93624 -20.415546 -54.232833 -41.735607 34.721801 -452.93624 0 49000 -452.93632 -452.93632 1.2423272 1.6173939 1.7656164 0.34397128 -452.93632 0 49100 -452.93633 -452.93633 -2.0889642 -12.731444 0.99251456 5.4720368 -452.93633 0 49200 -452.93633 -452.93633 0.37588639 0.33526523 0.48958657 0.30280738 -452.93633 0 49300 -452.93633 -452.93633 0.19220011 0.1431835 0.056884466 0.37653237 -452.93633 0 49400 -452.93633 -452.93633 0.10072744 -0.020016644 0.073087635 0.24911132 -452.93633 0 49438 -452.93633 -452.93633 0.027547227 0.016874344 0.03219045 0.033576886 -452.93633 0 Loop time of 0.757902 on 1 procs for 651 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 = -452.928624582 -452.936332168 -452.936332168 Force two-norm initial, final = 1.31799 5.96114e-05 Force max component initial, final = 1.09154 3.5693e-05 Final line search alpha, max atom move = 1 3.5693e-05 Iterations, force evaluations = 651 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50363 | 0.50363 | 0.50363 | 0.0 | 66.45 Neigh | 0.15509 | 0.15509 | 0.15509 | 0.0 | 20.46 Comm | 0.030495 | 0.030495 | 0.030495 | 0.0 | 4.02 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.12 Other | | 0.06764 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 334 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49438 -453.04486 -453.04486 -536.57179 -380.86999 -352.37135 -876.47404 -453.04486 0 49500 -453.05109 -453.05109 112.22642 74.615763 116.17661 145.88689 -453.05109 0 49600 -453.05139 -453.05139 18.653183 28.677315 -7.3797113 34.661945 -453.05139 0 49700 -453.05144 -453.05144 -4.2705019 -4.9248554 -5.455888 -2.4307624 -453.05144 0 49800 -453.05146 -453.05146 4.3733967 -1.5593445 4.2588561 10.420678 -453.05146 0 49900 -453.05147 -453.05147 -0.82264115 -2.0217903 0.16750682 -0.61363995 -453.05147 0 50000 -453.05147 -453.05147 -0.76950277 -0.62560647 -1.1771128 -0.50578908 -453.05147 0 50100 -453.05147 -453.05147 0.00082870611 -0.01954005 -0.053936508 0.075962676 -453.05147 0 50200 -453.05147 -453.05147 0.0027104392 0.0028718328 0.010841148 -0.0055816632 -453.05147 0 50300 -453.05147 -453.05147 0.00063174851 -0.00064556442 0.00039415347 0.0021466565 -453.05147 0 50400 -453.05147 -453.05147 0.0013946457 0.00037740032 0.0015241671 0.0022823696 -453.05147 0 50500 -453.05147 -453.05147 -4.0806699e-06 2.1856064e-05 3.4891066e-05 -6.898914e-05 -453.05147 0 50600 -453.05147 -453.05147 -9.9365104e-06 -5.3371665e-06 -1.2663643e-05 -1.1808722e-05 -453.05147 0 50700 -453.05147 -453.05147 9.9196961e-09 -1.3210218e-07 1.4429016e-07 1.7571106e-08 -453.05147 0 50711 -453.05147 -453.05147 2.0268601e-07 4.1582696e-07 2.5434824e-07 -6.2117172e-08 -453.05147 0 Loop time of 1.2681 on 1 procs for 1273 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 = -453.044855646 -453.051466913 -453.051466913 Force two-norm initial, final = 1.12544 5.24039e-10 Force max component initial, final = 0.931269 4.41623e-10 Final line search alpha, max atom move = 1 4.41623e-10 Iterations, force evaluations = 1273 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92117 | 0.92117 | 0.92117 | 0.0 | 72.64 Neigh | 0.17146 | 0.17146 | 0.17146 | 0.0 | 13.52 Comm | 0.048766 | 0.048766 | 0.048766 | 0.0 | 3.85 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.12 Other | | 0.1249 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 356 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50711 -453.15808 -453.15808 -258.95713 -74.391649 -176.58809 -525.89163 -453.15808 0 50800 -453.16209 -453.16209 31.485051 9.9785537 16.917897 67.558701 -453.16209 0 50900 -453.16219 -453.16219 -0.073107425 4.9649595 -0.23222846 -4.9520534 -453.16219 0 51000 -453.16219 -453.16219 -0.47035599 -0.71822555 0.53413507 -1.2269775 -453.16219 0 51100 -453.16219 -453.16219 5.9710988 7.6591627 1.3580629 8.8960707 -453.16219 0 51200 -453.16219 -453.16219 0.11003904 1.2088928 -0.0020936689 -0.87668201 -453.16219 0 51300 -453.16219 -453.16219 -0.021063345 -0.010413635 -0.037848928 -0.014927473 -453.16219 0 51400 -453.16219 -453.16219 -0.012648117 -0.0034625385 -0.028974428 -0.0055073849 -453.16219 0 51500 -453.16219 -453.16219 -0.032362793 -0.040918435 -0.037594287 -0.018575658 -453.16219 0 51600 -453.16219 -453.16219 -0.0058727396 0.00037950407 0.0083638712 -0.026361594 -453.16219 0 51700 -453.16219 -453.16219 -0.0096365214 -0.015714112 -0.031726768 0.018531316 -453.16219 0 51800 -453.16219 -453.16219 -0.022319467 -0.053383452 -0.016376794 0.002801846 -453.16219 0 51876 -453.16219 -453.16219 -0.0016797838 -0.00075369317 0.00028662882 -0.004572287 -453.16219 0 Loop time of 1.16934 on 1 procs for 1165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.158084171 -453.162193532 -453.162193532 Force two-norm initial, final = 0.646755 5.1984e-06 Force max component initial, final = 0.55858 4.85748e-06 Final line search alpha, max atom move = 1 4.85748e-06 Iterations, force evaluations = 1165 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87221 | 0.87221 | 0.87221 | 0.0 | 74.59 Neigh | 0.13118 | 0.13118 | 0.13118 | 0.0 | 11.22 Comm | 0.043799 | 0.043799 | 0.043799 | 0.0 | 3.75 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.12 Other | | 0.1205 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 272 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51876 -453.25915 -453.25915 3.5275115 84.130837 -103.44995 29.901651 -453.25915 0 51900 -453.26101 -453.26101 -67.613064 -65.996308 -80.706259 -56.136624 -453.26101 0 52000 -453.26105 -453.26105 -2.5130236 2.004499 2.786104 -12.329674 -453.26105 0 52100 -453.26108 -453.26108 10.057944 16.865815 3.9165821 9.3914344 -453.26108 0 52200 -453.26109 -453.26109 -1.4900742 2.754178 3.467483 -10.691884 -453.26109 0 52300 -453.26109 -453.26109 -1.66382 -1.4017754 -1.3621164 -2.2275681 -453.26109 0 52400 -453.26109 -453.26109 -1.3095041 -2.1785364 -0.95339535 -0.79658062 -453.26109 0 52500 -453.26109 -453.26109 0.56907614 1.2431786 0.23970471 0.2243451 -453.26109 0 52600 -453.26109 -453.26109 -0.0036795317 -0.00019629614 -0.0088829181 -0.0019593807 -453.26109 0 52630 -453.26109 -453.26109 -0.0046435851 -0.0026568608 -0.0066121524 -0.0046617422 -453.26109 0 Loop time of 0.789001 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 = -453.259148232 -453.261091842 -453.261091842 Force two-norm initial, final = 0.246561 9.20722e-06 Force max component initial, final = 0.109858 7.02223e-06 Final line search alpha, max atom move = 1 7.02223e-06 Iterations, force evaluations = 754 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5584 | 0.5584 | 0.5584 | 0.0 | 70.77 Neigh | 0.12116 | 0.12116 | 0.12116 | 0.0 | 15.36 Comm | 0.031071 | 0.031071 | 0.031071 | 0.0 | 3.94 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.11 Other | | 0.0773 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15528 Ave neighs/atom = 133.862 Neighbor list builds = 260 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52630 -453.34133 -453.34133 -396.62057 -330.28092 -35.678604 -823.9022 -453.34133 0 52700 -453.34516 -453.34516 -20.208641 -47.131952 -4.0431293 -9.4508412 -453.34516 0 52800 -453.34533 -453.34533 12.980955 1.8846205 -6.5138907 43.572135 -453.34533 0 52900 -453.34534 -453.34534 10.929552 21.967325 -0.40561825 11.226949 -453.34534 0 53000 -453.34537 -453.34537 32.288452 41.314806 41.451375 14.099174 -453.34537 0 53100 -453.34539 -453.34539 -0.2627912 0.2611722 0.4038374 -1.4533832 -453.34539 0 53200 -453.34539 -453.34539 -2.5169254 -0.27448909 1.5107047 -8.7869918 -453.34539 0 53300 -453.34539 -453.34539 0.34081818 -0.11060126 -0.46347892 1.5965347 -453.34539 0 53400 -453.34539 -453.34539 -1.1488265 1.6634357 -3.8868261 -1.2230893 -453.34539 0 53500 -453.34539 -453.34539 -0.71727178 -0.96749704 -0.19826012 -0.98605818 -453.34539 0 53600 -453.34539 -453.34539 1.4033383 1.6811128 0.59658041 1.9323217 -453.34539 0 53700 -453.34539 -453.34539 -0.25919907 -0.26946342 -0.24343736 -0.26469643 -453.34539 0 53800 -453.34539 -453.34539 -0.00019577574 -0.0033605843 -0.0028184142 0.0055916713 -453.34539 0 53896 -453.34539 -453.34539 0.0001143816 0.0001010827 3.9740571e-05 0.00020232153 -453.34539 0 Loop time of 1.3743 on 1 procs for 1266 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.341328194 -453.345393228 -453.345393228 Force two-norm initial, final = 0.970395 5.12656e-07 Force max component initial, final = 0.8749 2.1489e-07 Final line search alpha, max atom move = 1 2.1489e-07 Iterations, force evaluations = 1266 2619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96146 | 0.96146 | 0.96146 | 0.0 | 69.96 Neigh | 0.22335 | 0.22335 | 0.22335 | 0.0 | 16.25 Comm | 0.054515 | 0.054515 | 0.054515 | 0.0 | 3.97 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.02 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.11 Other | | 0.1332 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15520 ave 15520 max 15520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15520 Ave neighs/atom = 133.793 Neighbor list builds = 480 Dangerous builds = 363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53896 -453.40151 -453.40151 -349.54866 -385.35446 42.729914 -706.02144 -453.40151 0 53900 -453.40178 -453.40178 -105.26867 101.5388 -19.733963 -397.61085 -453.40178 0 54000 -453.40399 -453.40399 -34.738095 -62.52946 -69.318248 27.633423 -453.40399 0 54100 -453.40402 -453.40402 1.0210235 -0.51021409 -0.85286354 4.4261483 -453.40402 0 54200 -453.40402 -453.40402 -7.3153275 -7.3687804 -7.4340758 -7.1431262 -453.40402 0 54300 -453.40403 -453.40403 7.5165046 12.841141 -2.0211503 11.729523 -453.40403 0 54400 -453.40403 -453.40403 0.80425499 0.66093448 1.1216448 0.63018568 -453.40403 0 54500 -453.40403 -453.40403 0.012794909 0.028920722 0.048764835 -0.039300831 -453.40403 0 54600 -453.40403 -453.40403 0.0018172388 0.013224532 -0.00026749948 -0.0075053159 -453.40403 0 54700 -453.40403 -453.40403 0.0018522285 0.0037434996 -0.0010878126 0.0029009985 -453.40403 0 54800 -453.40403 -453.40403 0.0037093828 0.0020135618 0.0056442482 0.0034703385 -453.40403 0 54900 -453.40403 -453.40403 0.00076133356 0.00034335836 0.00095449199 0.00098615033 -453.40403 0 55000 -453.40403 -453.40403 -1.0349951e-05 -1.0017433e-05 -9.6074492e-06 -1.1424972e-05 -453.40403 0 55100 -453.40403 -453.40403 -1.2599696e-08 2.0741523e-08 2.6687372e-09 -6.1209348e-08 -453.40403 0 55123 -453.40403 -453.40403 -3.5135492e-08 1.4555963e-08 -1.2370967e-07 3.7472345e-09 -453.40403 0 Loop time of 1.22038 on 1 procs for 1227 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 = -453.401512969 -453.404026116 -453.404026116 Force two-norm initial, final = 0.873239 1.34064e-10 Force max component initial, final = 0.749592 1.31284e-10 Final line search alpha, max atom move = 1 1.31284e-10 Iterations, force evaluations = 1227 2507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91654 | 0.91654 | 0.91654 | 0.0 | 75.10 Neigh | 0.12712 | 0.12712 | 0.12712 | 0.0 | 10.42 Comm | 0.046566 | 0.046566 | 0.046566 | 0.0 | 3.82 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 0.13 Other | | 0.1284 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 266 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55123 -453.43678 -453.43678 -184.69902 -322.50062 125.36805 -356.96448 -453.43678 0 55200 -453.43752 -453.43752 9.2839408 12.625762 13.68001 1.5460505 -453.43752 0 55300 -453.43754 -453.43754 -11.536683 -13.316216 -11.388321 -9.905513 -453.43754 0 55400 -453.43755 -453.43755 -3.9291774 -4.858259 -3.994346 -2.9349271 -453.43755 0 55500 -453.43755 -453.43755 -4.7762433 -3.8793272 -3.6391341 -6.8102685 -453.43755 0 55600 -453.43755 -453.43755 0.30416745 0.88665828 0.33496415 -0.30912007 -453.43755 0 55700 -453.43755 -453.43755 -0.15148239 -0.14498389 -0.1919094 -0.1175539 -453.43755 0 55800 -453.43755 -453.43755 -0.0027297215 -0.0062696305 -0.0043052776 0.0023857435 -453.43755 0 55871 -453.43755 -453.43755 -1.9746682e-07 -3.5079592e-05 1.5280892e-05 1.92063e-05 -453.43755 0 Loop time of 0.738792 on 1 procs for 748 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 = -453.436779134 -453.43755052 -453.43755052 Force two-norm initial, final = 0.537276 8.13983e-08 Force max component initial, final = 0.37893 3.72419e-08 Final line search alpha, max atom move = 1 3.72419e-08 Iterations, force evaluations = 748 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52755 | 0.52755 | 0.52755 | 0.0 | 71.41 Neigh | 0.10675 | 0.10675 | 0.10675 | 0.0 | 14.45 Comm | 0.02928 | 0.02928 | 0.02928 | 0.0 | 3.96 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.12 Other | | 0.07422 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 238 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55871 -453.4474 -453.4474 -59.01151 -264.42143 198.42376 -111.03686 -453.4474 0 55900 -453.44753 -453.44753 0.039226021 -4.1494027 -2.9368741 7.2039548 -453.44753 0 56000 -453.44754 -453.44754 1.5842974 -0.23466252 -0.41572178 5.4032766 -453.44754 0 56100 -453.44754 -453.44754 -1.8919852 -2.1753711 -2.4443116 -1.0562731 -453.44754 0 56135 -453.44754 -453.44754 0.026015097 0.015091796 0.064711544 -0.0017580491 -453.44754 0 Loop time of 0.261578 on 1 procs for 264 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.447401871 -453.44753693 -453.44753693 Force two-norm initial, final = 0.371574 0.000153089 Force max component initial, final = 0.280668 6.86674e-05 Final line search alpha, max atom move = 1 6.86674e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18696 | 0.18696 | 0.18696 | 0.0 | 71.47 Neigh | 0.037769 | 0.037769 | 0.037769 | 0.0 | 14.44 Comm | 0.010309 | 0.010309 | 0.010309 | 0.0 | 3.94 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.12 Other | | 0.02615 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56135 -453.44416 -453.44416 20.719951 9.0665896 14.672302 38.42096 -453.44416 0 56200 -453.44418 -453.44418 -4.0171281 -4.9364687 -3.0455411 -4.0693745 -453.44418 0 56300 -453.44418 -453.44418 0.38050225 0.30182499 0.0045744966 0.83510725 -453.44418 0 56400 -453.44418 -453.44418 -0.38908812 -0.73654497 0.15274488 -0.58346428 -453.44418 0 56500 -453.44418 -453.44418 -0.0071280344 0.011843523 0.015295982 -0.048523609 -453.44418 0 56600 -453.44418 -453.44418 0.012646554 0.014808753 0.0036805969 0.019450313 -453.44418 0 56700 -453.44418 -453.44418 0.0078931257 -0.00070525551 0.0090011824 0.01538345 -453.44418 0 56789 -453.44418 -453.44418 -0.014241695 0.038571366 -0.038947732 -0.042348719 -453.44418 0 Loop time of 0.565766 on 1 procs for 654 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 = -453.444164955 -453.444177814 -453.444177814 Force two-norm initial, final = 0.0466708 7.43879e-05 Force max component initial, final = 0.0407806 4.49491e-05 Final line search alpha, max atom move = 1 4.49491e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46924 | 0.46924 | 0.46924 | 0.0 | 82.94 Neigh | 0.010867 | 0.010867 | 0.010867 | 0.0 | 1.92 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 3.44 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.14 Other | | 0.06527 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56789 -453.43361 -453.43361 65.337597 -178.40888 253.24987 121.1718 -453.43361 0 56800 -453.43372 -453.43372 -5.1977228 -20.195479 6.9986705 -2.39636 -453.43372 0 56900 -453.43374 -453.43374 -0.76296951 -0.25172235 -0.14848404 -1.8887021 -453.43374 0 57000 -453.43375 -453.43375 0.2462428 0.23060305 0.22615985 0.28196549 -453.43375 0 57100 -453.43375 -453.43375 0.17026766 0.01872528 0.21896612 0.27311159 -453.43375 0 57200 -453.43375 -453.43375 -0.0054773429 0.06628248 -0.042813129 -0.03990138 -453.43375 0 57234 -453.43375 -453.43375 -0.008933174 -0.011490274 -0.020349151 0.0050399028 -453.43375 0 Loop time of 0.440313 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.433608113 -453.433745311 -453.433745311 Force two-norm initial, final = 0.354804 2.59483e-05 Force max component initial, final = 0.268806 2.1595e-05 Final line search alpha, max atom move = 1 2.1595e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33616 | 0.33616 | 0.33616 | 0.0 | 76.35 Neigh | 0.039301 | 0.039301 | 0.039301 | 0.0 | 8.93 Comm | 0.01638 | 0.01638 | 0.01638 | 0.0 | 3.72 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.13 Other | | 0.04781 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57234 -453.40835 -453.40835 169.48893 -85.682747 287.7224 306.42715 -453.40835 0 57300 -453.40887 -453.40887 -39.521312 -51.539477 -26.887269 -40.137191 -453.40887 0 57400 -453.40888 -453.40888 23.669024 28.042554 28.825581 14.138938 -453.40888 0 57500 -453.40889 -453.40889 0.088862305 -0.014963627 0.35671536 -0.075164815 -453.40889 0 57600 -453.40889 -453.40889 0.0061650694 0.022575887 0.028584606 -0.032665285 -453.40889 0 57700 -453.40889 -453.40889 -0.015816605 -0.018636952 -0.014636401 -0.014176461 -453.40889 0 57800 -453.40889 -453.40889 -0.016774246 -0.013255094 -0.012456724 -0.02461092 -453.40889 0 57818 -453.40889 -453.40889 -0.00043448321 -0.00078874525 -0.0004956102 -1.9094192e-05 -453.40889 0 Loop time of 0.565211 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.408354929 -453.408887693 -453.408887693 Force two-norm initial, final = 0.463211 1.46627e-06 Force max component initial, final = 0.325259 8.3747e-07 Final line search alpha, max atom move = 1 8.3747e-07 Iterations, force evaluations = 584 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4223 | 0.4223 | 0.4223 | 0.0 | 74.71 Neigh | 0.064572 | 0.064572 | 0.064572 | 0.0 | 11.42 Comm | 0.021039 | 0.021039 | 0.021039 | 0.0 | 3.72 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.12 Other | | 0.05651 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 142 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57818 -453.37392 -453.37392 243.89147 0.27090813 296.81781 434.58569 -453.37392 0 57900 -453.37486 -453.37486 30.790972 37.304198 12.714325 42.354392 -453.37486 0 58000 -453.3749 -453.3749 3.5556647 2.0370951 3.8241499 4.805749 -453.3749 0 58100 -453.3749 -453.3749 -1.5603909 -1.8411302 -0.46466339 -2.3753792 -453.3749 0 58200 -453.3749 -453.3749 -0.27345653 -0.44542865 0.13013123 -0.50507218 -453.3749 0 58300 -453.3749 -453.3749 0.13743587 0.12523192 0.16195221 0.12512348 -453.3749 0 58400 -453.3749 -453.3749 0.006545456 -0.0002288293 0.011102854 0.0087623429 -453.3749 0 58500 -453.3749 -453.3749 0.0084291721 -0.0082377832 0.014848091 0.018677208 -453.3749 0 58526 -453.3749 -453.3749 -0.0022082478 -0.00081923359 -0.00062091005 -0.0051845998 -453.3749 0 Loop time of 0.698593 on 1 procs for 708 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 = -453.373918337 -453.374902641 -453.374902641 Force two-norm initial, final = 0.570986 8.17844e-06 Force max component initial, final = 0.46133 5.50317e-06 Final line search alpha, max atom move = 1 5.50317e-06 Iterations, force evaluations = 708 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52014 | 0.52014 | 0.52014 | 0.0 | 74.46 Neigh | 0.081669 | 0.081669 | 0.081669 | 0.0 | 11.69 Comm | 0.025859 | 0.025859 | 0.025859 | 0.0 | 3.70 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.12 Other | | 0.06992 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 176 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58526 -453.33498 -453.33498 280.78078 66.52557 278.27277 497.54402 -453.33498 0 58600 -453.33615 -453.33615 -21.890683 -9.9278036 0.3900675 -56.134314 -453.33615 0 58700 -453.33621 -453.33621 -0.25537274 2.4035947 2.8522226 -6.0219355 -453.33621 0 58800 -453.33621 -453.33621 -1.3873983 -2.2695331 -0.76573641 -1.1269254 -453.33621 0 58900 -453.33621 -453.33621 -0.095919417 -0.52856808 -0.60421596 0.84502579 -453.33621 0 59000 -453.33621 -453.33621 -0.10091113 -0.045052131 -0.16590073 -0.091780541 -453.33621 0 59100 -453.33621 -453.33621 -0.036388706 -0.039384924 -0.057630536 -0.012150658 -453.33621 0 59200 -453.33621 -453.33621 -0.081745734 -0.1124752 -0.10377348 -0.028988523 -453.33621 0 59300 -453.33621 -453.33621 0.019668926 0.021996532 0.014498384 0.022511862 -453.33621 0 59400 -453.33621 -453.33621 0.011482646 0.024000955 0.0084704157 0.0019765667 -453.33621 0 59500 -453.33621 -453.33621 0.0022411998 -0.0012548434 0.0052276011 0.0027508417 -453.33621 0 59600 -453.33621 -453.33621 -1.2868483e-05 -0.00015002665 0.00071658434 -0.00060516315 -453.33621 0 59698 -453.33621 -453.33621 5.4945692e-08 -6.8577237e-07 -1.8507128e-06 2.7013222e-06 -453.33621 0 Loop time of 1.14533 on 1 procs for 1172 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.334980782 -453.336213097 -453.336213097 Force two-norm initial, final = 0.623466 3.5763e-09 Force max component initial, final = 0.528223 2.86761e-09 Final line search alpha, max atom move = 1 2.86761e-09 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87809 | 0.87809 | 0.87809 | 0.0 | 76.67 Neigh | 0.10702 | 0.10702 | 0.10702 | 0.0 | 9.34 Comm | 0.041399 | 0.041399 | 0.041399 | 0.0 | 3.61 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.12 Other | | 0.1172 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 230 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59698 -453.29487 -453.29487 276.29942 133.98427 225.95764 468.95636 -453.29487 0 59700 -453.29492 -453.29492 -95.977894 -51.041882 -55.799075 -181.09272 -453.29492 0 59800 -453.29606 -453.29606 0.22467191 -0.73840974 -0.85675674 2.2691822 -453.29606 0 59900 -453.29607 -453.29607 -0.055925827 -0.023120104 0.04009497 -0.18475235 -453.29607 0 60000 -453.29607 -453.29607 -0.0083614641 0.068785671 0.076865916 -0.17073598 -453.29607 0 60100 -453.29607 -453.29607 -0.050084499 -0.0047368073 -0.085289819 -0.06022687 -453.29607 0 60200 -453.29607 -453.29607 0.008253286 0.010457812 0.0093941497 0.0049078961 -453.29607 0 60300 -453.29607 -453.29607 0.031993254 0.016465674 0.040862136 0.038651951 -453.29607 0 60358 -453.29607 -453.29607 0.010783739 0.0058170903 0.0042054658 0.022328661 -453.29607 0 Loop time of 0.682816 on 1 procs for 660 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 = -453.294867107 -453.296071854 -453.296071854 Force two-norm initial, final = 0.584827 3.51951e-05 Force max component initial, final = 0.497938 2.37066e-05 Final line search alpha, max atom move = 1 2.37066e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50258 | 0.50258 | 0.50258 | 0.0 | 73.60 Neigh | 0.085559 | 0.085559 | 0.085559 | 0.0 | 12.53 Comm | 0.025567 | 0.025567 | 0.025567 | 0.0 | 3.74 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.12 Other | | 0.06817 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 174 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60358 -453.25788 -453.25788 563.20491 497.59557 327.0763 864.94287 -453.25788 0 60400 -453.25967 -453.25967 -43.720664 -30.429245 -51.555231 -49.177517 -453.25967 0 60500 -453.25975 -453.25975 -50.013743 -32.417138 -67.938719 -49.685371 -453.25975 0 60600 -453.25975 -453.25975 -0.81870959 0.72441248 1.974186 -5.1547273 -453.25975 0 60700 -453.25976 -453.25976 -3.3627485 -1.508465 -2.9661326 -5.6136479 -453.25976 0 60800 -453.25976 -453.25976 0.37669347 0.33175756 0.39390502 0.40441782 -453.25976 0 60900 -453.25976 -453.25976 -0.033329597 -0.024092419 -0.064793799 -0.011102574 -453.25976 0 61000 -453.25976 -453.25976 -0.00053108086 -0.0010063084 -5.9042321e-05 -0.00052789183 -453.25976 0 61100 -453.25976 -453.25976 -7.2330768e-05 -5.7128052e-05 -7.5463976e-05 -8.4400276e-05 -453.25976 0 61200 -453.25976 -453.25976 -8.5539305e-08 -4.9736672e-08 -7.5547147e-08 -1.313341e-07 -453.25976 0 61300 -453.25976 -453.25976 -5.6208769e-09 -1.5414231e-08 1.516716e-09 -2.9651153e-09 -453.25976 0 61350 -453.25976 -453.25976 -1.5640692e-08 -1.9274079e-08 -1.9085868e-08 -8.5621286e-09 -453.25976 0 Loop time of 0.985419 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.257876301 -453.259756167 -453.259756167 Force two-norm initial, final = 1.1289 3.07135e-11 Force max component initial, final = 0.918526 2.04667e-11 Final line search alpha, max atom move = 1 2.04667e-11 Iterations, force evaluations = 992 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77545 | 0.77545 | 0.77545 | 0.0 | 78.69 Neigh | 0.070403 | 0.070403 | 0.070403 | 0.0 | 7.14 Comm | 0.034655 | 0.034655 | 0.034655 | 0.0 | 3.52 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.12 Other | | 0.1035 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 146 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61350 -453.2412 -453.2412 690.14745 947.63486 287.19476 835.61273 -453.2412 0 61400 -453.24376 -453.24376 -85.125838 -113.12394 -100.06513 -42.188449 -453.24376 0 61500 -453.24389 -453.24389 -3.3355369 -33.199886 -23.355851 46.549127 -453.24389 0 61600 -453.2439 -453.2439 -0.44967614 -0.66071402 -3.1054291 2.4171147 -453.2439 0 61700 -453.2439 -453.2439 0.16431703 0.0078062508 0.066259241 0.41888561 -453.2439 0 61800 -453.2439 -453.2439 -0.008113136 0.1171386 0.029978641 -0.17145665 -453.2439 0 61900 -453.2439 -453.2439 0.009829143 0.005468717 0.033402629 -0.0093839166 -453.2439 0 62000 -453.2439 -453.2439 0.00014521123 0.0034306135 0.0068033221 -0.0097983019 -453.2439 0 62100 -453.2439 -453.2439 4.2844392e-05 -0.00060446853 0.00038505267 0.00034794903 -453.2439 0 62106 -453.2439 -453.2439 0.00012262426 0.0020953533 -0.0029274628 0.0011999823 -453.2439 0 Loop time of 0.834 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.241197183 -453.243902751 -453.243902751 Force two-norm initial, final = 1.38693 4.93153e-06 Force max component initial, final = 1.00655 3.11142e-06 Final line search alpha, max atom move = 1 3.11142e-06 Iterations, force evaluations = 756 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6044 | 0.6044 | 0.6044 | 0.0 | 72.47 Neigh | 0.11661 | 0.11661 | 0.11661 | 0.0 | 13.98 Comm | 0.031327 | 0.031327 | 0.031327 | 0.0 | 3.76 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.11 Other | | 0.08059 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 232 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62106 -453.22627 -453.22627 134.1613 -50.392802 87.642624 365.23407 -453.22627 0 62200 -453.22689 -453.22689 -34.640302 -13.295685 -34.113175 -56.512046 -453.22689 0 62300 -453.22692 -453.22692 -16.809013 -12.903135 -21.360244 -16.163659 -453.22692 0 62400 -453.22692 -453.22692 -1.3960008 0.60126704 0.26551956 -5.054789 -453.22692 0 62500 -453.22693 -453.22693 0.37800684 0.62822441 0.5975263 -0.091730209 -453.22693 0 62600 -453.22693 -453.22693 -2.3924131 -2.1546832 -3.2363278 -1.7862282 -453.22693 0 62700 -453.22693 -453.22693 -0.21268928 -0.21884753 -0.14233411 -0.27688621 -453.22693 0 62800 -453.22693 -453.22693 0.057295779 0.028633665 0.10313108 0.040122595 -453.22693 0 62851 -453.22693 -453.22693 0.00015702015 -0.00058887477 3.1019403e-05 0.0010289158 -453.22693 0 Loop time of 0.802877 on 1 procs for 745 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 = -453.226266669 -453.22692955 -453.22692955 Force two-norm initial, final = 0.406169 2.41973e-06 Force max component initial, final = 0.388047 1.09298e-06 Final line search alpha, max atom move = 1 1.09298e-06 Iterations, force evaluations = 745 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56822 | 0.56822 | 0.56822 | 0.0 | 70.77 Neigh | 0.12862 | 0.12862 | 0.12862 | 0.0 | 16.02 Comm | 0.03042 | 0.03042 | 0.03042 | 0.0 | 3.79 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.11 Other | | 0.07457 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 258 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62851 -453.20516 -453.20516 -30.731071 -43.639724 -66.64603 18.092542 -453.20516 0 62900 -453.2052 -453.2052 31.6031 29.735523 28.933295 36.140482 -453.2052 0 63000 -453.20521 -453.20521 -0.68331723 -3.7961092 -6.5494469 8.2956044 -453.20521 0 63100 -453.20521 -453.20521 -1.1233357 -0.072216631 0.6775648 -3.9753553 -453.20521 0 63200 -453.20522 -453.20522 -1.0668526 -1.269827 0.64543871 -2.5761695 -453.20522 0 63300 -453.20522 -453.20522 -0.022933392 -0.0090018477 -0.02337518 -0.036423149 -453.20522 0 63400 -453.20522 -453.20522 -0.014226338 -0.015494621 -0.01391825 -0.013266141 -453.20522 0 63472 -453.20522 -453.20522 0.00075316666 -0.0059585359 0.0045831142 0.0036349217 -453.20522 0 Loop time of 0.637874 on 1 procs for 621 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 = -453.205156529 -453.205215326 -453.205215326 Force two-norm initial, final = 0.0885466 1.02521e-05 Force max component initial, final = 0.070815 6.33107e-06 Final line search alpha, max atom move = 1 6.33107e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49128 | 0.49128 | 0.49128 | 0.0 | 77.02 Neigh | 0.05853 | 0.05853 | 0.05853 | 0.0 | 9.18 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 3.52 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.12 Other | | 0.06472 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 119 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63472 -453.17857 -453.17857 -240.36243 -335.30395 -178.02464 -207.7587 -453.17857 0 63500 -453.17906 -453.17906 -3.7668977 -6.949893 -8.4703774 4.1195773 -453.17906 0 63600 -453.17915 -453.17915 5.6328029 7.2176611 7.6567841 2.0239635 -453.17915 0 63700 -453.17916 -453.17916 2.8411914 9.0096504 6.1340354 -6.6201115 -453.17916 0 63800 -453.17917 -453.17917 -7.1850317 -9.3842893 -22.846246 10.67544 -453.17917 0 63900 -453.17918 -453.17918 0.59696338 0.49906448 0.36297565 0.92885002 -453.17918 0 64000 -453.17918 -453.17918 -1.0104363 -1.7595428 -1.1537098 -0.11805631 -453.17918 0 64100 -453.17918 -453.17918 0.11084691 0.11795602 0.34609683 -0.13151213 -453.17918 0 64200 -453.17918 -453.17918 -0.0090936672 -0.029965794 0.13547679 -0.132792 -453.17918 0 64300 -453.17918 -453.17918 -0.014851449 0.0056926897 -0.028660242 -0.021586795 -453.17918 0 64400 -453.17918 -453.17918 -0.017974582 -0.016128488 -0.018754669 -0.019040588 -453.17918 0 64500 -453.17918 -453.17918 8.6362555e-05 -0.0024861763 0.0013966676 0.0013485963 -453.17918 0 64600 -453.17918 -453.17918 9.7777563e-07 9.277912e-06 1.1360959e-05 -1.7705545e-05 -453.17918 0 64700 -453.17918 -453.17918 3.0247809e-08 1.7324534e-08 -4.6354457e-10 7.3882438e-08 -453.17918 0 64800 -453.17918 -453.17918 5.8387861e-08 -4.0173484e-08 1.1828389e-07 9.7053174e-08 -453.17918 0 64881 -453.17918 -453.17918 -3.8488314e-09 -6.1010017e-09 -1.1355562e-09 -4.3099364e-09 -453.17918 0 Loop time of 1.4308 on 1 procs for 1409 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.178570801 -453.17917816 -453.17917816 Force two-norm initial, final = 0.464879 8.38509e-12 Force max component initial, final = 0.356268 6.48246e-12 Final line search alpha, max atom move = 1 6.48246e-12 Iterations, force evaluations = 1409 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1055 | 1.1055 | 1.1055 | 0.0 | 77.26 Neigh | 0.12932 | 0.12932 | 0.12932 | 0.0 | 9.04 Comm | 0.050717 | 0.050717 | 0.050717 | 0.0 | 3.54 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.12 Other | | 0.1433 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 268 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64881 -453.17058 -453.17058 -376.3296 -964.67533 -140.79177 -23.521694 -453.17058 0 64900 -453.17172 -453.17172 76.965658 154.78489 43.266181 32.845907 -453.17172 0 65000 -453.17192 -453.17192 6.834599 5.1866447 -1.9732617 17.290414 -453.17192 0 65100 -453.17193 -453.17193 -10.006333 -5.6322996 -7.3689554 -17.017743 -453.17193 0 65200 -453.17194 -453.17194 5.3942308 -0.73859391 2.6478818 14.273404 -453.17194 0 65300 -453.17196 -453.17196 -2.1166989 -4.2072671 -4.477343 2.3345133 -453.17196 0 65400 -453.17196 -453.17196 -0.38622536 -0.43861886 -0.42043106 -0.29962615 -453.17196 0 65500 -453.17196 -453.17196 -0.049881503 -0.18500581 -0.27249952 0.30786082 -453.17196 0 65600 -453.17196 -453.17196 -0.16779157 -0.3463583 -0.21955404 0.062537622 -453.17196 0 65700 -453.17196 -453.17196 0.0002484242 -0.0012942449 -0.0011498265 0.0031893439 -453.17196 0 65800 -453.17196 -453.17196 0.00034075955 0.00054466672 -0.001323631 0.0018012429 -453.17196 0 65900 -453.17196 -453.17196 0.0021192104 0.0035354459 0.0026428158 0.00017936938 -453.17196 0 66000 -453.17196 -453.17196 -9.6207268e-05 -4.8700067e-05 -4.7946152e-05 -0.00019197559 -453.17196 0 66100 -453.17196 -453.17196 -7.5952656e-06 -1.2890064e-05 -4.592975e-06 -5.3027576e-06 -453.17196 0 66200 -453.17196 -453.17196 -1.1126747e-08 -1.2728823e-08 3.5025316e-09 -2.4153951e-08 -453.17196 0 66300 -453.17196 -453.17196 -1.2308697e-09 -7.1961337e-09 1.2265002e-09 2.2770244e-09 -453.17196 0 66336 -453.17196 -453.17196 1.4527611e-08 2.5883282e-08 2.4319637e-08 -6.6200865e-09 -453.17196 0 Loop time of 1.49044 on 1 procs for 1455 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 = -453.1705752 -453.171964595 -453.171964595 Force two-norm initial, final = 1.04318 3.86054e-11 Force max component initial, final = 1.02481 2.75097e-11 Final line search alpha, max atom move = 1 2.75097e-11 Iterations, force evaluations = 1455 2937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1071 | 1.1071 | 1.1071 | 0.0 | 74.28 Neigh | 0.18526 | 0.18526 | 0.18526 | 0.0 | 12.43 Comm | 0.053935 | 0.053935 | 0.053935 | 0.0 | 3.62 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.02 Modify | 0.0017459 | 0.0017459 | 0.0017459 | 0.0 | 0.12 Other | | 0.1421 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 386 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66336 -453.17111 -453.17111 -263.89013 -269.04426 -252.96446 -269.66167 -453.17111 0 66400 -453.17185 -453.17185 -28.388732 -20.232808 -19.600083 -45.333307 -453.17185 0 66500 -453.17187 -453.17187 2.0263196 2.6173584 1.9338148 1.5277857 -453.17187 0 66600 -453.17187 -453.17187 1.4319115 2.528303 1.2208733 0.54655828 -453.17187 0 66700 -453.17187 -453.17187 0.1021012 -0.1530688 -0.20324832 0.66262071 -453.17187 0 66800 -453.17187 -453.17187 -0.11283515 -0.088505469 -0.12089301 -0.12910696 -453.17187 0 66900 -453.17187 -453.17187 -4.576947e-05 -4.0874168e-05 3.0225839e-05 -0.00012666008 -453.17187 0 67000 -453.17187 -453.17187 -1.3070467e-05 -2.2682456e-05 -5.6353452e-06 -1.08936e-05 -453.17187 0 67100 -453.17187 -453.17187 -6.5490097e-07 -5.7596915e-07 -3.4252472e-07 -1.046209e-06 -453.17187 0 67200 -453.17187 -453.17187 6.8114246e-08 7.7930657e-08 5.3199639e-08 7.3212443e-08 -453.17187 0 67296 -453.17187 -453.17187 3.0241289e-09 5.4829563e-09 7.5238439e-09 -3.9344135e-09 -453.17187 0 Loop time of 0.930886 on 1 procs for 960 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.171114121 -453.171869275 -453.171869275 Force two-norm initial, final = 0.496 1.34234e-11 Force max component initial, final = 0.286411 7.99002e-12 Final line search alpha, max atom move = 1 7.99002e-12 Iterations, force evaluations = 960 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74825 | 0.74825 | 0.74825 | 0.0 | 80.38 Neigh | 0.053667 | 0.053667 | 0.053667 | 0.0 | 5.77 Comm | 0.031292 | 0.031292 | 0.031292 | 0.0 | 3.36 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.12 Other | | 0.09636 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 114 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 : 67296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67296 -453.17088 -453.17088 -149.24061 -147.24564 -219.26032 -81.21586 -453.17088 0 67300 -453.17102 -453.17102 -288.94882 -441.74274 -17.757022 -407.3467 -453.17102 0 67400 -453.1714 -453.1714 4.0163801 0.36652475 -0.18523552 11.867851 -453.1714 0 67500 -453.17147 -453.17147 -10.808438 -16.046039 -22.097474 5.7181982 -453.17147 0 67600 -453.17149 -453.17149 2.3144469 4.2566997 11.665676 -8.9790355 -453.17149 0 67700 -453.1715 -453.1715 -0.6565955 -0.56281184 -0.6991576 -0.70781706 -453.1715 0 67800 -453.1715 -453.1715 -0.63397484 -0.52273611 -0.92490887 -0.45427954 -453.1715 0 67900 -453.1715 -453.1715 -0.32218181 -0.10999028 -0.90430065 0.047745489 -453.1715 0 68000 -453.1715 -453.1715 0.88327505 0.88287702 0.91466581 0.85228231 -453.1715 0 68034 -453.1715 -453.1715 -0.11169982 -0.077681602 -0.098703564 -0.15871429 -453.1715 0 Loop time of 0.792148 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.170877152 -453.171497616 -453.171497616 Force two-norm initial, final = 0.306668 0.000261643 Force max component initial, final = 0.232847 0.000168559 Final line search alpha, max atom move = 1 0.000168559 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56748 | 0.56748 | 0.56748 | 0.0 | 71.64 Neigh | 0.11942 | 0.11942 | 0.11942 | 0.0 | 15.08 Comm | 0.029819 | 0.029819 | 0.029819 | 0.0 | 3.76 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.11 Other | | 0.07442 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 256 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68034 -453.16938 -453.16938 -68.528951 -73.364813 -202.51222 70.290186 -453.16938 0 68100 -453.17009 -453.17009 35.965271 59.06211 18.634928 30.198775 -453.17009 0 68200 -453.17024 -453.17024 -5.8056544 -13.063922 -11.756745 7.4037033 -453.17024 0 68300 -453.17028 -453.17028 -3.0920806 1.6796237 -2.0113393 -8.9445262 -453.17028 0 68400 -453.1703 -453.1703 -0.24131617 -2.8217134 -2.4421054 4.5398703 -453.1703 0 68500 -453.1703 -453.1703 3.4812483 10.985559 9.8744459 -10.41626 -453.1703 0 68600 -453.17031 -453.17031 -3.4217726 -2.2081444 -2.3845681 -5.6726052 -453.17031 0 68700 -453.17032 -453.17032 -4.1117539 -2.6480013 -2.8960088 -6.7912516 -453.17032 0 68800 -453.17034 -453.17034 0.84535886 1.6511783 1.864801 -0.97990274 -453.17034 0 68900 -453.17034 -453.17034 -0.3120985 0.74905857 0.23473969 -1.9200938 -453.17034 0 69000 -453.17034 -453.17034 0.57806431 0.58616517 0.70113723 0.44689053 -453.17034 0 69100 -453.17034 -453.17034 0.01240726 -0.15382749 0.29011431 -0.099065035 -453.17034 0 69200 -453.17034 -453.17034 -0.15088968 -0.08620203 -0.2866326 -0.079834411 -453.17034 0 69280 -453.17034 -453.17034 -0.026931153 -0.080195845 -0.010410144 0.0098125303 -453.17034 0 Loop time of 1.45477 on 1 procs for 1246 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.169384517 -453.170340099 -453.170340099 Force two-norm initial, final = 0.256633 8.74446e-05 Force max component initial, final = 0.215017 8.51245e-05 Final line search alpha, max atom move = 1 8.51245e-05 Iterations, force evaluations = 1246 2517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96998 | 0.96998 | 0.96998 | 0.0 | 66.68 Neigh | 0.29864 | 0.29864 | 0.29864 | 0.0 | 20.53 Comm | 0.058002 | 0.058002 | 0.058002 | 0.0 | 3.99 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.10 Other | | 0.1264 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 628 Dangerous builds = 484 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69280 -453.16309 -453.16309 106.0356 105.82207 -193.61747 405.90222 -453.16309 0 69300 -453.16337 -453.16337 29.626138 20.947552 20.270103 47.660759 -453.16337 0 69400 -453.1634 -453.1634 3.9928263 -3.45469 -3.2255805 18.658749 -453.1634 0 69500 -453.16341 -453.16341 -1.3802387 1.7589842 0.57541324 -6.4751136 -453.16341 0 69600 -453.16341 -453.16341 0.75060038 -3.7335307 -3.7046577 9.6899895 -453.16341 0 69700 -453.16341 -453.16341 -0.64086604 -0.42495217 -0.32359491 -1.1740511 -453.16341 0 69800 -453.16341 -453.16341 0.0021560127 -0.11083096 0.041145325 0.076153669 -453.16341 0 69900 -453.16341 -453.16341 -0.0045400823 -0.003334823 -0.0053108847 -0.0049745393 -453.16341 0 69904 -453.16341 -453.16341 -0.020942512 -0.0055126885 -0.033375483 -0.023939364 -453.16341 0 Loop time of 0.696643 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.163092747 -453.163413977 -453.163413977 Force two-norm initial, final = 0.494235 4.42449e-05 Force max component initial, final = 0.430906 3.54413e-05 Final line search alpha, max atom move = 1 3.54413e-05 Iterations, force evaluations = 624 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48867 | 0.48867 | 0.48867 | 0.0 | 70.15 Neigh | 0.1167 | 0.1167 | 0.1167 | 0.0 | 16.75 Comm | 0.026555 | 0.026555 | 0.026555 | 0.0 | 3.81 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.11 Other | | 0.06382 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 246 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69904 -453.15282 -453.15282 -77.876144 42.523556 -209.92572 -66.226263 -453.15282 0 70000 -453.15494 -453.15494 -18.55806 -27.953544 -26.4327 -1.2879349 -453.15494 0 70100 -453.15608 -453.15608 3.2749242 -19.604675 -10.517844 39.947292 -453.15608 0 70200 -453.15629 -453.15629 6.6477619 1.3199799 15.6978 2.9255058 -453.15629 0 70300 -453.15636 -453.15636 2.2414855 13.226301 9.9547739 -16.456618 -453.15636 0 70400 -453.15659 -453.15659 -20.962286 -27.023934 -25.844148 -10.018776 -453.15659 0 70500 -453.15661 -453.15661 9.6264002 18.377901 15.309495 -4.8081957 -453.15661 0 70600 -453.15663 -453.15663 1.6041456 0.1976598 0.58257692 4.0322 -453.15663 0 70700 -453.15665 -453.15665 -14.60682 -13.149816 -15.466156 -15.204489 -453.15665 0 70800 -453.15668 -453.15668 0.91640033 1.9265992 0.091549806 0.73105194 -453.15668 0 70900 -453.15668 -453.15668 -0.45733273 -0.14980568 -1.6683107 0.44611815 -453.15668 0 71000 -453.15668 -453.15668 0.037103625 -0.57722843 -0.45967452 1.1482138 -453.15668 0 71100 -453.15671 -453.15671 -51.940861 -61.779977 -60.357233 -33.685371 -453.15671 0 71200 -453.15691 -453.15691 13.924072 9.6123497 8.1913156 23.96855 -453.15691 0 71300 -453.15692 -453.15692 0.16284429 0.27056978 0.26981007 -0.051846986 -453.15692 0 71400 -453.15692 -453.15692 -0.22067769 -0.10007652 -0.29564702 -0.26630951 -453.15692 0 71500 -453.15692 -453.15692 0.0080068404 0.0052611437 0.006225578 0.0125338 -453.15692 0 71600 -453.15692 -453.15692 0.0007809022 -0.00071792505 0.00044252709 0.0026181046 -453.15692 0 71700 -453.15692 -453.15692 1.8059354e-07 -2.8522807e-08 -1.6578579e-06 2.2281614e-06 -453.15692 0 71710 -453.15692 -453.15692 6.2520224e-07 1.5433829e-05 1.0011154e-05 -2.3569376e-05 -453.15692 0 Loop time of 2.32041 on 1 procs for 1806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.152815538 -453.156916279 -453.156916279 Force two-norm initial, final = 0.246677 3.44772e-08 Force max component initial, final = 0.222859 2.50309e-08 Final line search alpha, max atom move = 1 2.50309e-08 Iterations, force evaluations = 1806 3698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 62.68 Neigh | 0.57432 | 0.57432 | 0.57432 | 0.0 | 24.75 Comm | 0.096291 | 0.096291 | 0.096291 | 0.0 | 4.15 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.02 Modify | 0.002219 | 0.002219 | 0.002219 | 0.0 | 0.10 Other | | 0.1927 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 1170 Dangerous builds = 945 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71710 -453.15883 -453.15883 -68.487944 196.48711 -226.28302 -175.66792 -453.15883 0 71800 -453.15966 -453.15966 -8.5908846 -7.5552726 -5.4906556 -12.726726 -453.15966 0 71900 -453.15967 -453.15967 3.7497775 5.6794835 5.3422477 0.22760132 -453.15967 0 72000 -453.15967 -453.15967 0.043596733 -1.1638399 -0.95453004 2.2491601 -453.15967 0 72100 -453.15967 -453.15967 1.7735434 2.0434118 1.5605809 1.7166374 -453.15967 0 72200 -453.15967 -453.15967 -0.15849925 -0.25637137 -0.19574369 -0.023382703 -453.15967 0 72300 -453.15967 -453.15967 0.011835695 0.14287662 0.11066237 -0.21803191 -453.15967 0 72400 -453.15967 -453.15967 -0.078773746 -0.0091552425 -0.13870421 -0.088461781 -453.15967 0 72500 -453.15967 -453.15967 -0.00060183142 -0.00046089089 -0.001177023 -0.00016758041 -453.15967 0 72600 -453.15967 -453.15967 -6.4383148e-05 -5.6999697e-05 -4.8767066e-05 -8.7382682e-05 -453.15967 0 72700 -453.15967 -453.15967 3.3789759e-08 1.8470246e-06 2.6363958e-06 -4.3820511e-06 -453.15967 0 72800 -453.15967 -453.15967 6.3418075e-09 1.0442357e-08 1.3302101e-08 -4.7190349e-09 -453.15967 0 72839 -453.15967 -453.15967 -4.7352463e-09 -1.1352615e-08 -6.2376197e-09 3.3844955e-09 -453.15967 0 Loop time of 1.10927 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 = -453.158833033 -453.159671309 -453.159671309 Force two-norm initial, final = 0.372395 1.55134e-11 Force max component initial, final = 0.240145 1.20454e-11 Final line search alpha, max atom move = 1 1.20454e-11 Iterations, force evaluations = 1129 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87115 | 0.87115 | 0.87115 | 0.0 | 78.53 Neigh | 0.085715 | 0.085715 | 0.085715 | 0.0 | 7.73 Comm | 0.038613 | 0.038613 | 0.038613 | 0.0 | 3.48 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.12 Other | | 0.1122 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 187 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72839 -453.15545 -453.15545 193.96293 445.4505 -159.33383 295.77213 -453.15545 0 72900 -453.16104 -453.16104 36.474333 -5.4148714 -0.90014337 115.73801 -453.16104 0 73000 -453.16182 -453.16182 -41.401346 -59.976836 -49.137001 -15.090201 -453.16182 0 73100 -453.16213 -453.16213 4.5016453 -1.5665156 -1.5585506 16.630002 -453.16213 0 73200 -453.16265 -453.16265 111.63764 112.38515 118.83536 103.69241 -453.16265 0 73300 -453.16269 -453.16269 -16.660235 -22.234262 -31.056826 3.310382 -453.16269 0 73400 -453.16272 -453.16272 -7.5691459 -10.919954 -11.088819 -0.69866495 -453.16272 0 73500 -453.16275 -453.16275 22.627282 67.316994 13.67738 -13.112528 -453.16275 0 73600 -453.16276 -453.16276 8.4262703 2.783522 2.1902096 20.305079 -453.16276 0 73700 -453.16277 -453.16277 -3.2615714 -4.0417839 -4.1207558 -1.6221747 -453.16277 0 73800 -453.16277 -453.16277 31.468412 34.705332 35.871684 23.828221 -453.16277 0 73900 -453.16278 -453.16278 0.71783826 1.0497876 0.83696714 0.26676 -453.16278 0 74000 -453.16278 -453.16278 0.029455214 0.033390882 0.029822638 0.025152121 -453.16278 0 74100 -453.16278 -453.16278 -0.0051625137 -0.0077190366 -0.0019738015 -0.005794703 -453.16278 0 74200 -453.16278 -453.16278 -0.003533468 0.0007076107 -0.0072918651 -0.0040161496 -453.16278 0 74300 -453.16278 -453.16278 0.00035831714 0.00067363838 0.00056022877 -0.00015891573 -453.16278 0 74400 -453.16278 -453.16278 4.0672286e-06 6.1609857e-06 2.9767861e-06 3.0639141e-06 -453.16278 0 74500 -453.16278 -453.16278 -1.247424e-08 -3.170584e-08 9.1075058e-08 -9.6791936e-08 -453.16278 0 74504 -453.16278 -453.16278 -2.4020326e-07 -1.5470915e-07 -2.3380889e-07 -3.3209173e-07 -453.16278 0 Loop time of 2.07471 on 1 procs for 1665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.15544538 -453.162775314 -453.162775314 Force two-norm initial, final = 0.604915 4.62909e-10 Force max component initial, final = 0.472727 3.52292e-10 Final line search alpha, max atom move = 1 3.52292e-10 Iterations, force evaluations = 1665 3383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3389 | 1.3389 | 1.3389 | 0.0 | 64.54 Neigh | 0.47286 | 0.47286 | 0.47286 | 0.0 | 22.79 Comm | 0.083651 | 0.083651 | 0.083651 | 0.0 | 4.03 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.02 Modify | 0.0020611 | 0.0020611 | 0.0020611 | 0.0 | 0.10 Other | | 0.1768 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 960 Dangerous builds = 759 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74504 -453.14702 -453.14702 20.969527 301.92866 -120.64642 -118.37366 -453.14702 0 74600 -453.14757 -453.14757 0.1462986 -0.77224543 -0.93841784 2.1495591 -453.14757 0 74700 -453.14758 -453.14758 11.970687 13.809517 13.972862 8.1296829 -453.14758 0 74800 -453.14758 -453.14758 -1.0976417 -0.66853865 -0.65052677 -1.9738597 -453.14758 0 74900 -453.14758 -453.14758 -1.0230676 -0.85321287 -1.173806 -1.0421841 -453.14758 0 75000 -453.14758 -453.14758 -0.051189662 -0.43870609 0.48902203 -0.20388493 -453.14758 0 75100 -453.14758 -453.14758 -0.42986502 -0.41645406 -0.39692772 -0.47621329 -453.14758 0 75200 -453.14758 -453.14758 0.32705896 0.38882354 0.57098914 0.021364193 -453.14758 0 75300 -453.14759 -453.14759 0.29447565 -0.22251462 -0.36232065 1.4682622 -453.14759 0 75400 -453.14759 -453.14759 0.26936547 0.19740767 0.24375732 0.36693141 -453.14759 0 75479 -453.14759 -453.14759 -0.025755748 -0.025372285 -0.029290423 -0.022604535 -453.14759 0 Loop time of 1.01559 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.147017193 -453.147585138 -453.147585138 Force two-norm initial, final = 0.381083 4.8035e-05 Force max component initial, final = 0.320531 3.11007e-05 Final line search alpha, max atom move = 1 3.11007e-05 Iterations, force evaluations = 975 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77277 | 0.77277 | 0.77277 | 0.0 | 76.09 Neigh | 0.10462 | 0.10462 | 0.10462 | 0.0 | 10.30 Comm | 0.036299 | 0.036299 | 0.036299 | 0.0 | 3.57 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.12 Other | | 0.1005 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 216 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75479 -453.10764 -453.10764 331.36501 359.75598 78.387469 555.95158 -453.10764 0 75500 -453.10994 -453.10994 325.98942 313.01325 299.60204 365.35296 -453.10994 0 75600 -453.11182 -453.11182 -26.360184 -19.624274 -23.856253 -35.600023 -453.11182 0 75700 -453.11186 -453.11186 -0.98437297 1.9198853 -14.74219 9.8691854 -453.11186 0 75800 -453.11193 -453.11193 10.341821 15.765411 13.72076 1.5392909 -453.11193 0 75900 -453.11194 -453.11194 2.9415667 2.5064782 2.6237776 3.6944444 -453.11194 0 76000 -453.11194 -453.11194 -5.0885614 -5.1177937 -5.1436914 -5.0041991 -453.11194 0 76100 -453.11194 -453.11194 -8.44646 -6.4984652 -15.795414 -3.0455009 -453.11194 0 76200 -453.11194 -453.11194 -4.6502618 -3.1614752 -8.0375824 -2.7517279 -453.11194 0 76300 -453.11194 -453.11194 0.76430886 2.0493651 -1.2898349 1.5333964 -453.11194 0 76400 -453.11194 -453.11194 -0.027010569 -0.049191949 0.020604165 -0.052443922 -453.11194 0 76455 -453.11194 -453.11194 0.01767298 0.048101148 -0.0088769863 0.013794779 -453.11194 0 Loop time of 1.12045 on 1 procs for 976 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 = -453.107643579 -453.11194275 -453.11194275 Force two-norm initial, final = 0.732928 5.50587e-05 Force max component initial, final = 0.59023 5.10957e-05 Final line search alpha, max atom move = 1 5.10957e-05 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7701 | 0.7701 | 0.7701 | 0.0 | 68.73 Neigh | 0.20522 | 0.20522 | 0.20522 | 0.0 | 18.32 Comm | 0.043311 | 0.043311 | 0.043311 | 0.0 | 3.87 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.11 Other | | 0.1004 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 414 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76455 -453.05326 -453.05326 366.02526 318.01941 122.88696 657.1694 -453.05326 0 76500 -453.05657 -453.05657 12.939745 -3.1221206 -1.1197876 43.061143 -453.05657 0 76600 -453.05683 -453.05683 18.019643 30.116999 18.425442 5.5164868 -453.05683 0 76700 -453.05685 -453.05685 0.91723412 2.0260951 1.9366465 -1.2110393 -453.05685 0 76800 -453.05686 -453.05686 -2.6752896 -0.12414318 -0.49357588 -7.4081498 -453.05686 0 76900 -453.05686 -453.05686 -8.4444399 -7.8417781 -10.33549 -7.1560514 -453.05686 0 77000 -453.05686 -453.05686 5.7022191 8.0399699 7.7149737 1.3517138 -453.05686 0 77100 -453.05686 -453.05686 -0.19965241 0.0056026377 -0.032724691 -0.57183518 -453.05686 0 77200 -453.05687 -453.05687 0.27685515 0.15754398 0.35948968 0.3135318 -453.05687 0 77300 -453.05687 -453.05687 -0.067170384 -0.027724414 -0.0721822 -0.10160454 -453.05687 0 77400 -453.05687 -453.05687 -0.018736491 -0.030259363 -0.011865979 -0.014084132 -453.05687 0 77423 -453.05687 -453.05687 0.0036989955 0.0049566819 -0.0010526566 0.0071929613 -453.05687 0 Loop time of 1.1087 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.053256735 -453.056865609 -453.056865609 Force two-norm initial, final = 0.818748 1.00748e-05 Force max component initial, final = 0.697925 7.63814e-06 Final line search alpha, max atom move = 1 7.63814e-06 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76328 | 0.76328 | 0.76328 | 0.0 | 68.84 Neigh | 0.20171 | 0.20171 | 0.20171 | 0.0 | 18.19 Comm | 0.042592 | 0.042592 | 0.042592 | 0.0 | 3.84 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.10 Other | | 0.09977 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 418 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77423 -452.98026 -452.98026 397.05713 287.44287 163.03761 740.69091 -452.98026 0 77500 -452.98558 -452.98558 60.838461 18.351261 -49.05342 213.21754 -452.98558 0 77600 -452.98574 -452.98574 14.240074 25.999591 25.721961 -9.0013299 -452.98574 0 77700 -452.98581 -452.98581 8.5744487 4.007743 3.9678742 17.747729 -452.98581 0 77800 -452.98583 -452.98583 -5.1601025 -6.2004492 -6.1393021 -3.1405562 -452.98583 0 77900 -452.98584 -452.98584 -12.224849 -5.305004 -5.8301486 -25.539395 -452.98584 0 78000 -452.98586 -452.98586 -0.78836113 0.64210374 0.27107921 -3.2782663 -452.98586 0 78100 -452.98587 -452.98587 0.31633929 0.20642395 0.065598605 0.67699531 -452.98587 0 78200 -452.98587 -452.98587 -0.76695668 -0.72205293 -0.35004041 -1.2287767 -452.98587 0 78300 -452.98587 -452.98587 0.030097214 -0.12507827 0.23715383 -0.021783916 -452.98587 0 78400 -452.98587 -452.98587 0.0037839145 -0.0082263227 0.016119745 0.0034583212 -452.98587 0 78500 -452.98587 -452.98587 -0.00048439535 -0.001854772 -0.020981977 0.021383563 -452.98587 0 78600 -452.98587 -452.98587 0.0031974499 0.0051459544 0.0023164272 0.0021299683 -452.98587 0 78692 -452.98587 -452.98587 0.0026774949 0.0063922054 0.0011868649 0.00045341443 -452.98587 0 Loop time of 1.481 on 1 procs for 1269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.980255798 -452.985865961 -452.985865961 Force two-norm initial, final = 0.900413 7.02539e-06 Force max component initial, final = 0.786792 6.79325e-06 Final line search alpha, max atom move = 1 6.79325e-06 Iterations, force evaluations = 1269 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.022 | 1.022 | 1.022 | 0.0 | 69.01 Neigh | 0.26635 | 0.26635 | 0.26635 | 0.0 | 17.98 Comm | 0.057178 | 0.057178 | 0.057178 | 0.0 | 3.86 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 0.10 Other | | 0.1337 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 533 Dangerous builds = 408 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78692 -452.90043 -452.90043 463.20805 429.844 244.8752 714.90494 -452.90043 0 78700 -452.9042 -452.9042 -56.208116 61.558594 -25.873674 -204.30927 -452.9042 0 78800 -452.90507 -452.90507 -24.613179 -22.525643 -31.400235 -19.913659 -452.90507 0 78900 -452.90511 -452.90511 -2.0602116 -0.64934209 -1.5327325 -3.9985601 -452.90511 0 79000 -452.90511 -452.90511 0.63718495 0.004065376 -1.5760334 3.4835228 -452.90511 0 79100 -452.90511 -452.90511 0.44894927 -0.57797016 0.86262402 1.062194 -452.90511 0 79200 -452.90511 -452.90511 -2.230681 -2.471857 -1.030763 -3.1894231 -452.90511 0 79300 -452.90511 -452.90511 -1.9356735 -1.3305168 -1.2561789 -3.2203248 -452.90511 0 79400 -452.90512 -452.90512 0.15080147 0.22104186 0.24346928 -0.012106731 -452.90512 0 79500 -452.90512 -452.90512 -0.009735852 -0.012041959 -0.0048219899 -0.012343607 -452.90512 0 79600 -452.90512 -452.90512 6.9940439e-06 -0.00013331009 9.7845673e-05 5.6446546e-05 -452.90512 0 79700 -452.90512 -452.90512 2.499924e-06 2.9414961e-06 1.5982016e-06 2.9600743e-06 -452.90512 0 79800 -452.90512 -452.90512 1.6676047e-07 -5.1439525e-07 2.4060552e-07 7.7407113e-07 -452.90512 0 79900 -452.90512 -452.90512 8.6157468e-09 1.7930244e-08 7.3547292e-09 5.6226681e-10 -452.90512 0 80000 -452.90512 -452.90512 -9.2279944e-10 -1.800763e-09 -2.5074226e-09 1.5397873e-09 -452.90512 0 80008 -452.90512 -452.90512 5.0343121e-09 5.2764864e-09 4.2502217e-09 5.5762281e-09 -452.90512 0 Loop time of 1.33486 on 1 procs for 1316 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 = -452.900433413 -452.905115098 -452.905115098 Force two-norm initial, final = 0.966744 9.6104e-12 Force max component initial, final = 0.759621 5.92532e-12 Final line search alpha, max atom move = 1 5.92532e-12 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0249 | 1.0249 | 1.0249 | 0.0 | 76.78 Neigh | 0.12868 | 0.12868 | 0.12868 | 0.0 | 9.64 Comm | 0.04758 | 0.04758 | 0.04758 | 0.0 | 3.56 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.12 Other | | 0.1318 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 262 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80008 -452.82403 -452.82403 703.46747 624.4125 431.12831 1054.8616 -452.82403 0 80100 -452.83089 -452.83089 4.5420059 3.7558494 -2.2430182 12.113186 -452.83089 0 80200 -452.83097 -452.83097 -0.70399609 -5.4779691 9.1343994 -5.7684185 -452.83097 0 80300 -452.83098 -452.83098 0.34872489 0.61681146 0.67365665 -0.24429344 -452.83098 0 80400 -452.83098 -452.83098 -0.80533129 -1.0377006 -0.82123419 -0.55705911 -452.83098 0 80500 -452.83098 -452.83098 1.0470403 -0.065540941 0.67446989 2.532192 -452.83098 0 80600 -452.83098 -452.83098 -0.18681039 -0.11237559 -0.074431523 -0.37362405 -452.83098 0 80700 -452.83098 -452.83098 0.00073402286 0.007410367 0.0015173302 -0.0067256286 -452.83098 0 80800 -452.83098 -452.83098 -0.0033412454 -0.0039424364 -0.0038566512 -0.0022246485 -452.83098 0 80900 -452.83098 -452.83098 -0.0001069273 -0.00037371305 0.00010435474 -5.1423598e-05 -452.83098 0 81000 -452.83098 -452.83098 -4.8151061e-06 -5.7724934e-06 -5.0698407e-08 -8.6221264e-06 -452.83098 0 81100 -452.83098 -452.83098 1.2653347e-08 -4.7728183e-07 7.0202374e-07 -1.8678187e-07 -452.83098 0 81200 -452.83098 -452.83098 3.9299477e-08 8.5098757e-08 1.3021141e-08 1.9778532e-08 -452.83098 0 81279 -452.83098 -452.83098 9.8348488e-09 1.6090771e-08 2.0857488e-08 -7.4437134e-09 -452.83098 0 Loop time of 1.26572 on 1 procs for 1271 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 = -452.824030334 -452.830980729 -452.830980729 Force two-norm initial, final = 1.41983 3.04124e-11 Force max component initial, final = 1.12115 2.21774e-11 Final line search alpha, max atom move = 1 2.21774e-11 Iterations, force evaluations = 1271 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96392 | 0.96392 | 0.96392 | 0.0 | 76.16 Neigh | 0.13249 | 0.13249 | 0.13249 | 0.0 | 10.47 Comm | 0.04466 | 0.04466 | 0.04466 | 0.0 | 3.53 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.04 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.12 Other | | 0.1227 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 284 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81279 -452.75611 -452.75611 344.93341 56.582268 156.87441 821.34356 -452.75611 0 81300 -452.75955 -452.75955 -214.55819 -101.83665 -234.21173 -307.6262 -452.75955 0 81400 -452.75998 -452.75998 48.538878 39.153148 13.002402 93.461082 -452.75998 0 81500 -452.76003 -452.76003 -1.0138838 -0.83048959 -0.43701575 -1.7741461 -452.76003 0 81600 -452.76003 -452.76003 1.7021437 1.7177927 1.8664355 1.5222029 -452.76003 0 81700 -452.76003 -452.76003 -0.33583856 -0.37682593 -0.43680579 -0.19388397 -452.76003 0 81800 -452.76003 -452.76003 -0.0087236648 -0.027986045 0.050303861 -0.04848881 -452.76003 0 81900 -452.76004 -452.76004 -0.078076484 -0.0028863034 -0.10745239 -0.12389076 -452.76004 0 81987 -452.76004 -452.76004 0.0015841379 0.0011579313 0.0006202599 0.0029742225 -452.76004 0 Loop time of 0.759619 on 1 procs for 708 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 = -452.756106284 -452.760035169 -452.760035169 Force two-norm initial, final = 0.925153 5.15062e-06 Force max component initial, final = 0.873313 3.16179e-06 Final line search alpha, max atom move = 1 3.16179e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54939 | 0.54939 | 0.54939 | 0.0 | 72.32 Neigh | 0.10984 | 0.10984 | 0.10984 | 0.0 | 14.46 Comm | 0.02834 | 0.02834 | 0.02834 | 0.0 | 3.73 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.11 Other | | 0.07107 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 218 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81987 -452.68313 -452.68313 337.38065 66.133698 162.2194 783.78886 -452.68313 0 82000 -452.68607 -452.68607 53.955475 23.026099 223.75724 -84.916913 -452.68607 0 82100 -452.68658 -452.68658 -13.197829 -5.6213321 -30.531585 -3.4405708 -452.68658 0 82200 -452.6866 -452.6866 2.6489922 0.91163901 3.100873 3.9344646 -452.6866 0 82300 -452.6866 -452.6866 -3.3055778 -2.571643 -5.8237272 -1.5213634 -452.6866 0 82400 -452.6866 -452.6866 -0.002754105 -0.46597716 1.120973 -0.66325811 -452.6866 0 82500 -452.6866 -452.6866 0.17204613 0.13345586 0.16179971 0.22088283 -452.6866 0 82600 -452.6866 -452.6866 0.029480903 0.031316903 0.018886045 0.038239763 -452.6866 0 82700 -452.6866 -452.6866 -2.1511478e-05 0.00024336997 0.00026857197 -0.00057647637 -452.6866 0 82800 -452.6866 -452.6866 -1.9825053e-07 -1.7606525e-06 7.7336724e-07 3.9253365e-07 -452.6866 0 82900 -452.6866 -452.6866 -2.9797759e-08 -3.1798924e-08 -3.6022263e-08 -2.157209e-08 -452.6866 0 82921 -452.6866 -452.6866 -8.4356787e-09 -5.336077e-09 -1.2514738e-08 -7.4562214e-09 -452.6866 0 Loop time of 0.917487 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.683133214 -452.686602108 -452.686602108 Force two-norm initial, final = 0.885599 1.72846e-11 Force max component initial, final = 0.83355 1.33119e-11 Final line search alpha, max atom move = 1 1.33119e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7159 | 0.7159 | 0.7159 | 0.0 | 78.03 Neigh | 0.076569 | 0.076569 | 0.076569 | 0.0 | 8.35 Comm | 0.031934 | 0.031934 | 0.031934 | 0.0 | 3.48 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.12 Other | | 0.09182 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82921 -452.61293 -452.61293 301.19011 47.036802 152.69421 703.83933 -452.61293 0 83000 -452.61556 -452.61556 -6.2177854 -2.0525152 -9.1780437 -7.4227973 -452.61556 0 83100 -452.61566 -452.61566 1.598237 0.89898069 -2.180685 6.0764152 -452.61566 0 83200 -452.61566 -452.61566 -0.32134894 -0.79584584 -0.63758484 0.46938386 -452.61566 0 83300 -452.61566 -452.61566 -0.10529984 -0.16890108 -0.1701335 0.02313507 -452.61566 0 83400 -452.61566 -452.61566 -0.044890851 -0.031451135 -0.052508755 -0.050712665 -452.61566 0 83406 -452.61566 -452.61566 -0.050914377 -0.01923609 -0.071585287 -0.061921752 -452.61566 0 Loop time of 0.536993 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.612934865 -452.615663016 -452.615663016 Force two-norm initial, final = 0.795227 0.000121554 Force max component initial, final = 0.748674 7.61583e-05 Final line search alpha, max atom move = 1 7.61583e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36752 | 0.36752 | 0.36752 | 0.0 | 68.44 Neigh | 0.10081 | 0.10081 | 0.10081 | 0.0 | 18.77 Comm | 0.020641 | 0.020641 | 0.020641 | 0.0 | 3.84 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.10 Other | | 0.0474 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 213 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83406 -452.54799 -452.54799 266.6307 33.122329 157.32506 609.4447 -452.54799 0 83500 -452.54999 -452.54999 15.792104 18.49371 31.083943 -2.2013417 -452.54999 0 83600 -452.55 -452.55 -2.5533177 -6.0662031 1.8761803 -3.4699303 -452.55 0 83700 -452.55 -452.55 -1.3189452 -2.0586296 -2.370538 0.47233218 -452.55 0 83800 -452.55 -452.55 -1.501502 -1.9128358 -3.5482588 0.95658876 -452.55 0 83900 -452.55 -452.55 0.50296565 -0.38916542 0.87750664 1.0205557 -452.55 0 84000 -452.55 -452.55 0.034143712 0.24276284 -0.057943606 -0.082388095 -452.55 0 84067 -452.55 -452.55 -0.021080813 -0.022221217 0.015124085 -0.056145307 -452.55 0 Loop time of 0.673807 on 1 procs for 661 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.547991329 -452.550000607 -452.550000607 Force two-norm initial, final = 0.693585 7.46596e-05 Force max component initial, final = 0.648384 5.97264e-05 Final line search alpha, max atom move = 1 5.97264e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51457 | 0.51457 | 0.51457 | 0.0 | 76.37 Neigh | 0.06759 | 0.06759 | 0.06759 | 0.0 | 10.03 Comm | 0.024092 | 0.024092 | 0.024092 | 0.0 | 3.58 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.12 Other | | 0.06661 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 143 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84067 -452.49044 -452.49044 251.84609 35.030128 201.49103 519.01712 -452.49044 0 84100 -452.49183 -452.49183 21.609512 69.719162 7.4276271 -12.318253 -452.49183 0 84200 -452.49189 -452.49189 -1.3434098 -0.48662321 -0.26444049 -3.2791656 -452.49189 0 84300 -452.4919 -452.4919 0.045983278 -0.012295214 0.038333345 0.1119117 -452.4919 0 84400 -452.4919 -452.4919 0.22762197 0.063243963 -0.076612809 0.69623476 -452.4919 0 84500 -452.4919 -452.4919 0.05131942 0.083100688 0.048493605 0.022363966 -452.4919 0 84600 -452.4919 -452.4919 0.051891486 -0.0074038618 0.065768154 0.097310165 -452.4919 0 84700 -452.4919 -452.4919 0.030582963 0.015122761 0.044681217 0.03194491 -452.4919 0 84800 -452.4919 -452.4919 -0.0084805003 -0.007058831 -0.0091046598 -0.0092780102 -452.4919 0 84900 -452.4919 -452.4919 3.0748364e-06 4.5396277e-05 -4.7546307e-05 1.1374539e-05 -452.4919 0 85000 -452.4919 -452.4919 1.0309809e-07 1.0066728e-07 9.9149873e-08 1.0947713e-07 -452.4919 0 85100 -452.4919 -452.4919 2.2388868e-08 3.1072217e-08 2.000375e-08 1.6090637e-08 -452.4919 0 85200 -452.4919 -452.4919 3.3534908e-09 1.1236848e-10 6.7112621e-09 3.2368419e-09 -452.4919 0 85209 -452.4919 -452.4919 1.298249e-09 -1.4449081e-09 5.2867317e-09 5.2923389e-11 -452.4919 0 Loop time of 1.11913 on 1 procs for 1142 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 = -452.490443985 -452.491901635 -452.491901635 Force two-norm initial, final = 0.612125 6.04509e-12 Force max component initial, final = 0.55227 5.62586e-12 Final line search alpha, max atom move = 1 5.62586e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88875 | 0.88875 | 0.88875 | 0.0 | 79.41 Neigh | 0.074409 | 0.074409 | 0.074409 | 0.0 | 6.65 Comm | 0.038264 | 0.038264 | 0.038264 | 0.0 | 3.42 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.12 Other | | 0.1161 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 152 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85209 -452.4429 -452.4429 292.90223 80.498257 337.33786 460.87059 -452.4429 0 85300 -452.44408 -452.44408 -5.5786276 -14.112857 -6.8734376 4.2504122 -452.44408 0 85400 -452.44411 -452.44411 1.0722652 0.20718652 1.3647751 1.6448339 -452.44411 0 85500 -452.44411 -452.44411 0.6227342 0.81061453 0.46478125 0.59280682 -452.44411 0 85600 -452.44411 -452.44411 -0.015812256 -0.073748766 0.02689285 -0.00058085294 -452.44411 0 85700 -452.44411 -452.44411 -0.0083755006 -0.011747338 -0.0063547093 -0.0070244542 -452.44411 0 85800 -452.44411 -452.44411 -0.00091862942 -0.00032561979 -0.0014084001 -0.0010218683 -452.44411 0 85900 -452.44411 -452.44411 -0.00015073597 -0.00012627781 -0.00021532983 -0.00011060029 -452.44411 0 86000 -452.44411 -452.44411 -4.2657205e-07 -4.5121453e-07 -7.3814622e-08 -7.5468701e-07 -452.44411 0 86095 -452.44411 -452.44411 -1.184085e-07 -1.8343093e-07 -6.7449299e-08 -1.0434526e-07 -452.44411 0 Loop time of 0.836125 on 1 procs for 886 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 = -452.442895918 -452.444110089 -452.444110089 Force two-norm initial, final = 0.628038 2.3617e-10 Force max component initial, final = 0.490475 1.95278e-10 Final line search alpha, max atom move = 1 1.95278e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66919 | 0.66919 | 0.66919 | 0.0 | 80.03 Neigh | 0.051237 | 0.051237 | 0.051237 | 0.0 | 6.13 Comm | 0.028382 | 0.028382 | 0.028382 | 0.0 | 3.39 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.12 Other | | 0.08611 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 110 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86095 -452.40853 -452.40853 264.46204 169.39493 267.80032 356.19088 -452.40853 0 86100 -452.40882 -452.40882 -716.32992 -913.93994 -705.85268 -529.19714 -452.40882 0 86200 -452.40933 -452.40933 1.7126057 -0.018419277 -0.56743205 5.7236684 -452.40933 0 86300 -452.40934 -452.40934 0.90208629 0.41071589 2.0029215 0.29262144 -452.40934 0 86400 -452.40934 -452.40934 -0.34491283 -0.26043639 -0.01612365 -0.75817847 -452.40934 0 86500 -452.40934 -452.40934 -0.11434215 -0.20036542 -0.2038435 0.061182471 -452.40934 0 86600 -452.40934 -452.40934 0.58924162 -0.043097592 0.43235872 1.3784637 -452.40934 0 86700 -452.40934 -452.40934 0.067627259 0.22135969 0.30079173 -0.31926965 -452.40934 0 86800 -452.40934 -452.40934 -0.0023499503 -0.0021773618 -0.0023022965 -0.0025701926 -452.40934 0 86853 -452.40934 -452.40934 -0.001355475 -0.0012986163 -0.0012500966 -0.001517712 -452.40934 0 Loop time of 0.741707 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.408534681 -452.409339624 -452.409339624 Force two-norm initial, final = 0.518531 2.73328e-06 Force max component initial, final = 0.379143 1.61567e-06 Final line search alpha, max atom move = 1 1.61567e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57654 | 0.57654 | 0.57654 | 0.0 | 77.73 Neigh | 0.062824 | 0.062824 | 0.062824 | 0.0 | 8.47 Comm | 0.026215 | 0.026215 | 0.026215 | 0.0 | 3.53 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.12 Other | | 0.07511 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 131 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86853 -452.3915 -452.3915 505.14767 768.60474 311.16344 435.67484 -452.3915 0 86900 -452.39269 -452.39269 18.960884 12.584132 12.448019 31.850501 -452.39269 0 87000 -452.39274 -452.39274 7.7612334 8.5179572 -17.557984 32.323727 -452.39274 0 87100 -452.39275 -452.39275 -8.7629476 -4.7273104 -4.3053922 -17.25614 -452.39275 0 87200 -452.39276 -452.39276 -0.092555625 -0.040350105 0.082871007 -0.32018778 -452.39276 0 87300 -452.39276 -452.39276 -0.05687796 -0.14270527 -0.0015241983 -0.026404409 -452.39276 0 87400 -452.39276 -452.39276 -0.072664921 -0.16123365 0.05823981 -0.11500092 -452.39276 0 87500 -452.39276 -452.39276 0.0079981011 -0.0096207294 0.05056705 -0.016952017 -452.39276 0 87600 -452.39276 -452.39276 0.02323331 0.02100368 0.023608257 0.025087994 -452.39276 0 87646 -452.39276 -452.39276 -0.002205383 3.9415946e-05 -0.0037906982 -0.0028648668 -452.39276 0 Loop time of 0.84605 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.39149552 -452.392755629 -452.392755629 Force two-norm initial, final = 1.00554 5.13724e-06 Force max component initial, final = 0.818272 4.03752e-06 Final line search alpha, max atom move = 1 4.03752e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62203 | 0.62203 | 0.62203 | 0.0 | 73.52 Neigh | 0.11091 | 0.11091 | 0.11091 | 0.0 | 13.11 Comm | 0.031072 | 0.031072 | 0.031072 | 0.0 | 3.67 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.11 Other | | 0.08096 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 Neighbor list builds = 233 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87646 -452.3933 -452.3933 65.260658 38.90632 103.82845 53.047207 -452.3933 0 87700 -452.39333 -452.39333 -1.5269932 3.1826598 -4.3597789 -3.4038606 -452.39333 0 87800 -452.39333 -452.39333 0.057931327 0.2515056 -1.3491603 1.2714486 -452.39333 0 87900 -452.39333 -452.39333 -0.011322394 0.054116051 0.037624222 -0.12570746 -452.39333 0 88000 -452.39333 -452.39333 -0.28559704 -0.38351683 -0.65560814 0.18233385 -452.39333 0 88100 -452.39333 -452.39333 -0.097495332 -0.041559478 -0.087955176 -0.16297134 -452.39333 0 88200 -452.39333 -452.39333 -0.037578216 0.036968417 -0.0039549986 -0.14574807 -452.39333 0 88300 -452.39333 -452.39333 -0.0069946631 0.0004194902 -0.0045647993 -0.01683868 -452.39333 0 88400 -452.39333 -452.39333 -6.6855599e-06 2.2047022e-06 -1.4720527e-06 -2.0789329e-05 -452.39333 0 88500 -452.39333 -452.39333 -6.0159653e-07 -4.6683955e-07 -4.2619399e-07 -9.1175604e-07 -452.39333 0 88600 -452.39333 -452.39333 -5.3699973e-09 -1.8010231e-08 1.1759397e-08 -9.8591576e-09 -452.39333 0 88640 -452.39333 -452.39333 4.4729578e-09 1.5199347e-08 1.9706461e-09 -3.7511199e-09 -452.39333 0 Loop time of 0.903992 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.393300867 -452.393328168 -452.393328168 Force two-norm initial, final = 0.132499 1.83616e-11 Force max component initial, final = 0.110568 1.61866e-11 Final line search alpha, max atom move = 1 1.61866e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76364 | 0.76364 | 0.76364 | 0.0 | 84.47 Neigh | 0.012154 | 0.012154 | 0.012154 | 0.0 | 1.34 Comm | 0.029039 | 0.029039 | 0.029039 | 0.0 | 3.21 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.13 Other | | 0.09783 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 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 : 88640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88640 -452.40285 -452.40285 -502.32861 -744.2145 -349.12677 -413.64457 -452.40285 0 88700 -452.40396 -452.40396 -8.0906701 -2.793356 -2.422398 -19.056256 -452.40396 0 88800 -452.404 -452.404 -3.9710749 -1.4814264 -4.965293 -5.4665054 -452.404 0 88900 -452.404 -452.404 0.28394974 -0.1189167 -0.16971422 1.1404802 -452.404 0 89000 -452.404 -452.404 -1.4463293 -3.0746462 -0.61343957 -0.65090198 -452.404 0 89100 -452.404 -452.404 -0.050198144 -0.054017684 -0.023608637 -0.072968111 -452.404 0 89200 -452.404 -452.404 0.2474304 0.23159418 0.29923482 0.2114622 -452.404 0 89241 -452.404 -452.404 -0.05058043 -0.0062007208 -0.10503832 -0.040502251 -452.404 0 Loop time of 0.614871 on 1 procs for 601 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 = -452.402854656 -452.403996297 -452.403996297 Force two-norm initial, final = 0.987323 0.000122064 Force max component initial, final = 0.792546 0.000111821 Final line search alpha, max atom move = 1 0.000111821 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46769 | 0.46769 | 0.46769 | 0.0 | 76.06 Neigh | 0.063274 | 0.063274 | 0.063274 | 0.0 | 10.29 Comm | 0.022069 | 0.022069 | 0.022069 | 0.0 | 3.59 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.12 Other | | 0.06096 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 125 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89241 -452.43406 -452.43406 -218.8446 -196.83175 -156.14534 -303.5567 -452.43406 0 89300 -452.4346 -452.4346 2.8520041 -3.9946694 4.7483076 7.802374 -452.4346 0 89400 -452.43462 -452.43462 -0.067323433 0.3211347 3.024981 -3.5480859 -452.43462 0 89500 -452.43462 -452.43462 -0.60674141 -0.021505257 -1.054108 -0.74461096 -452.43462 0 89600 -452.43462 -452.43462 -0.20782239 -0.30558462 -0.21117059 -0.10671195 -452.43462 0 89700 -452.43462 -452.43462 0.15524582 0.13536767 0.18783433 0.14253546 -452.43462 0 89800 -452.43462 -452.43462 0.045320389 -0.030934512 0.055270939 0.11162474 -452.43462 0 89900 -452.43462 -452.43462 0.043898518 -0.024938219 0.049659985 0.10697379 -452.43462 0 90000 -452.43462 -452.43462 -0.010573635 -0.0072934913 -0.0077398772 -0.016687538 -452.43462 0 90092 -452.43462 -452.43462 -9.0415695e-05 -0.0021620942 0.0016519891 0.000238858 -452.43462 0 Loop time of 0.840357 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.434060804 -452.434624721 -452.434624721 Force two-norm initial, final = 0.428616 3.16256e-06 Force max component initial, final = 0.323178 2.3016e-06 Final line search alpha, max atom move = 1 2.3016e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66432 | 0.66432 | 0.66432 | 0.0 | 79.05 Neigh | 0.058858 | 0.058858 | 0.058858 | 0.0 | 7.00 Comm | 0.029049 | 0.029049 | 0.029049 | 0.0 | 3.46 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.12 Other | | 0.08695 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 122 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90092 -452.47831 -452.47831 -334.19285 -101.2321 -441.1984 -460.14805 -452.47831 0 90100 -452.47923 -452.47923 39.499455 52.693338 62.113415 3.6916119 -452.47923 0 90200 -452.47954 -452.47954 -5.6609714 -13.575968 -14.33154 10.924593 -452.47954 0 90300 -452.47955 -452.47955 -4.0167045 -3.7912776 -1.2533712 -7.0054645 -452.47955 0 90400 -452.47955 -452.47955 -0.58085474 0.052873449 -0.82372964 -0.97170802 -452.47955 0 90500 -452.47955 -452.47955 0.076230962 0.078758885 0.10082984 0.049104162 -452.47955 0 90600 -452.47955 -452.47955 -0.020468813 -0.093573649 0.069460595 -0.037293384 -452.47955 0 90700 -452.47955 -452.47955 0.00031092047 0.00025683997 0.00050377165 0.0001721498 -452.47955 0 90800 -452.47955 -452.47955 6.2509374e-07 9.5461075e-06 3.3770503e-05 -4.1441329e-05 -452.47955 0 90881 -452.47955 -452.47955 1.430801e-07 2.4259072e-07 2.974125e-08 1.5690833e-07 -452.47955 0 Loop time of 0.824717 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.478307118 -452.47955286 -452.47955286 Force two-norm initial, final = 0.699563 3.17149e-10 Force max component initial, final = 0.489821 2.5814e-10 Final line search alpha, max atom move = 1 2.5814e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61533 | 0.61533 | 0.61533 | 0.0 | 74.61 Neigh | 0.098934 | 0.098934 | 0.098934 | 0.0 | 12.00 Comm | 0.029983 | 0.029983 | 0.029983 | 0.0 | 3.64 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.12 Other | | 0.07934 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 197 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90881 -452.53408 -452.53408 -258.16266 -31.046229 -254.33169 -489.11005 -452.53408 0 90900 -452.53513 -452.53513 -57.278809 -51.884957 -46.892178 -73.059293 -452.53513 0 91000 -452.53539 -452.53539 53.979242 68.3541 14.606567 78.977059 -452.53539 0 91100 -452.53543 -452.53543 -0.044677439 -0.77127809 -0.66050769 1.2977535 -452.53543 0 91200 -452.53543 -452.53543 -0.022742586 0.04639509 -0.0011620049 -0.11346084 -452.53543 0 91300 -452.53543 -452.53543 -0.16206443 -0.082033978 -0.41155741 0.0073980994 -452.53543 0 91400 -452.53543 -452.53543 -0.0021865195 -0.021357904 -0.05552061 0.070318956 -452.53543 0 91500 -452.53543 -452.53543 -0.00043134778 -0.00095915758 -0.0005407673 0.00020588153 -452.53543 0 91600 -452.53543 -452.53543 -0.00091131761 -0.00076695898 -0.00075380711 -0.0012131867 -452.53543 0 91649 -452.53543 -452.53543 1.9204185e-07 3.3627034e-07 -3.8022803e-07 6.2008323e-07 -452.53543 0 Loop time of 0.80324 on 1 procs for 768 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 = -452.534076724 -452.535427701 -452.535427701 Force two-norm initial, final = 0.603946 1.1534e-09 Force max component initial, final = 0.520545 6.59959e-10 Final line search alpha, max atom move = 1 6.59959e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59159 | 0.59159 | 0.59159 | 0.0 | 73.65 Neigh | 0.10379 | 0.10379 | 0.10379 | 0.0 | 12.92 Comm | 0.029465 | 0.029465 | 0.029465 | 0.0 | 3.67 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.12 Other | | 0.0773 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 223 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91649 -452.59745 -452.59745 -255.81374 -23.086582 -187.77421 -556.58043 -452.59745 0 91700 -452.59914 -452.59914 -167.85642 -137.07025 -143.09817 -223.40083 -452.59914 0 91800 -452.59924 -452.59924 -1.5179907 -0.30753241 -1.6138614 -2.6325783 -452.59924 0 91900 -452.59925 -452.59925 -0.15867923 -0.22271848 -0.17135986 -0.08195935 -452.59925 0 92000 -452.59925 -452.59925 -1.8109935 -1.097822 -2.1952947 -2.1398636 -452.59925 0 92100 -452.59925 -452.59925 -0.20779866 -0.4737282 -0.010199244 -0.13946854 -452.59925 0 92200 -452.59925 -452.59925 0.012627208 0.012177964 0.019367905 0.0063357546 -452.59925 0 92300 -452.59925 -452.59925 0.0043487094 0.005914808 0.0046564176 0.0024749025 -452.59925 0 92400 -452.59925 -452.59925 1.1629119e-05 9.9873231e-05 8.4255335e-05 -0.00014924121 -452.59925 0 92500 -452.59925 -452.59925 -8.0211045e-08 -1.4965024e-08 -1.0347355e-07 -1.2219456e-07 -452.59925 0 92600 -452.59925 -452.59925 2.2978751e-08 -4.5878332e-08 6.654929e-08 4.8265294e-08 -452.59925 0 92634 -452.59925 -452.59925 8.1006666e-09 1.548416e-08 -1.1655542e-09 9.983394e-09 -452.59925 0 Loop time of 1.01872 on 1 procs for 985 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 = -452.5974479 -452.599248229 -452.599248229 Force two-norm initial, final = 0.646001 2.22848e-11 Force max component initial, final = 0.592257 1.64714e-11 Final line search alpha, max atom move = 1 1.64714e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78433 | 0.78433 | 0.78433 | 0.0 | 76.99 Neigh | 0.093462 | 0.093462 | 0.093462 | 0.0 | 9.17 Comm | 0.036211 | 0.036211 | 0.036211 | 0.0 | 3.55 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.12 Other | | 0.1033 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 190 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92634 -452.66628 -452.66628 -141.7876 56.464918 -171.80404 -310.02369 -452.66628 0 92700 -452.66786 -452.66786 -35.248766 -58.109318 -11.526304 -36.110676 -452.66786 0 92800 -452.66789 -452.66789 2.5969552 2.3550019 8.9212074 -3.4853438 -452.66789 0 92900 -452.6679 -452.6679 12.292142 12.967278 8.6258083 15.28334 -452.6679 0 93000 -452.66791 -452.66791 1.1707417 -2.7673659 4.7159546 1.5636365 -452.66791 0 93100 -452.66792 -452.66792 -18.280469 -3.2519567 -30.962801 -20.626651 -452.66792 0 93200 -452.66793 -452.66793 1.8125102 1.9971821 1.6314279 1.8089204 -452.66793 0 93300 -452.66793 -452.66793 -3.1868668 -3.2265604 -5.1481193 -1.1859207 -452.66793 0 93400 -452.66793 -452.66793 -0.037802495 0.0081441347 0.071425356 -0.19297698 -452.66793 0 93500 -452.66793 -452.66793 0.37952423 0.1286578 0.92219833 0.087716576 -452.66793 0 93600 -452.66793 -452.66793 0.56983621 -0.10756534 1.4949809 0.32209307 -452.66793 0 93700 -452.66793 -452.66793 -0.31076246 -0.34340716 0.1139416 -0.70282184 -452.66793 0 93800 -452.66793 -452.66793 -0.0050995727 0.38468101 -0.19981638 -0.20016335 -452.66793 0 93900 -452.66793 -452.66793 -0.0064714248 -0.008255558 -0.010877163 -0.00028155344 -452.66793 0 94000 -452.66793 -452.66793 -0.0017235988 -0.0066785772 -0.0017228119 0.0032305929 -452.66793 0 94096 -452.66793 -452.66793 -2.2151296e-05 -1.0280128e-05 -0.00015227402 9.6100265e-05 -452.66793 0 Loop time of 1.49834 on 1 procs for 1462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.666280787 -452.667927544 -452.667927544 Force two-norm initial, final = 0.416806 1.94271e-07 Force max component initial, final = 0.329842 1.62008e-07 Final line search alpha, max atom move = 1 1.62008e-07 Iterations, force evaluations = 1462 2924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.143 | 1.143 | 1.143 | 0.0 | 76.28 Neigh | 0.14904 | 0.14904 | 0.14904 | 0.0 | 9.95 Comm | 0.053524 | 0.053524 | 0.053524 | 0.0 | 3.57 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.02 Modify | 0.0018597 | 0.0018597 | 0.0018597 | 0.0 | 0.12 Other | | 0.1506 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 298 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94096 -452.73642 -452.73642 -608.57845 -252.81528 -173.44686 -1399.4732 -452.73642 0 94100 -452.7372 -452.7372 -231.28374 60.742803 26.051469 -780.64549 -452.7372 0 94200 -452.74655 -452.74655 -18.213296 -52.597265 -31.875602 29.83298 -452.74655 0 94300 -452.74716 -452.74716 51.831621 63.123458 60.649643 31.721762 -452.74716 0 94400 -452.74721 -452.74721 0.30984745 -1.1160788 -1.1425184 3.1881395 -452.74721 0 94500 -452.74724 -452.74724 -1.0758084 -0.78980449 -0.44067899 -1.9969417 -452.74724 0 94600 -452.74724 -452.74724 -0.61640318 0.12273541 0.070437859 -2.0423828 -452.74724 0 94700 -452.74725 -452.74725 -0.08205306 -0.15163832 -0.29947788 0.20495702 -452.74725 0 94800 -452.74725 -452.74725 -0.071927659 0.1325459 -0.18645005 -0.16187883 -452.74725 0 94900 -452.74725 -452.74725 0.017114423 0.012372876 0.016295736 0.022674657 -452.74725 0 94970 -452.74725 -452.74725 0.0016648043 0.00077118072 0.0080833964 -0.0038601643 -452.74725 0 Loop time of 1.03201 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 = -452.736420227 -452.747245792 -452.747245792 Force two-norm initial, final = 1.5486 1.02879e-05 Force max component initial, final = 1.48877 8.59175e-06 Final line search alpha, max atom move = 1 8.59175e-06 Iterations, force evaluations = 874 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69033 | 0.69033 | 0.69033 | 0.0 | 66.89 Neigh | 0.20809 | 0.20809 | 0.20809 | 0.0 | 20.16 Comm | 0.040876 | 0.040876 | 0.040876 | 0.0 | 3.96 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.10 Other | | 0.09147 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 430 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94970 -452.83553 -452.83553 -426.3749 -70.10235 -160.23223 -1048.7901 -452.83553 0 95000 -452.84043 -452.84043 -37.493351 -108.02891 -112.82654 108.3754 -452.84043 0 95100 -452.84146 -452.84146 3.2903533 -3.5912104 -4.8759946 18.338265 -452.84146 0 95200 -452.84159 -452.84159 -2.1914816 -4.8910982 -5.8435422 4.1601956 -452.84159 0 95300 -452.84159 -452.84159 -1.7349415 -2.3763518 -1.383476 -1.4449968 -452.84159 0 95400 -452.84159 -452.84159 -1.523625 -2.396093 -1.6485465 -0.52623548 -452.84159 0 95500 -452.84159 -452.84159 -1.2768204 -0.66545292 -0.44696892 -2.7180393 -452.84159 0 95600 -452.84159 -452.84159 -0.28097996 -0.18059663 -1.0437996 0.38145636 -452.84159 0 95700 -452.84159 -452.84159 0.17471944 -0.011869033 0.34383881 0.19218856 -452.84159 0 95800 -452.84159 -452.84159 -0.00084316454 0.053416781 -0.015416098 -0.040530177 -452.84159 0 95900 -452.84159 -452.84159 0.00055272031 -0.00077819079 0.0020244272 0.00041192455 -452.84159 0 96000 -452.84159 -452.84159 6.2579359e-05 0.00010675322 -2.3618734e-06 8.3346735e-05 -452.84159 0 96100 -452.84159 -452.84159 1.1819855e-08 9.6097832e-08 -2.6645929e-08 -3.3992339e-08 -452.84159 0 96191 -452.84159 -452.84159 -1.5976825e-08 -2.2657145e-08 -2.5782949e-08 5.0961767e-10 -452.84159 0 Loop time of 1.26206 on 1 procs for 1221 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.835530295 -452.841592005 -452.841592005 Force two-norm initial, final = 1.16064 5.76138e-11 Force max component initial, final = 1.11514 2.74032e-11 Final line search alpha, max atom move = 1 2.74032e-11 Iterations, force evaluations = 1221 2477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94734 | 0.94734 | 0.94734 | 0.0 | 75.06 Neigh | 0.14494 | 0.14494 | 0.14494 | 0.0 | 11.48 Comm | 0.04556 | 0.04556 | 0.04556 | 0.0 | 3.61 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.11 Other | | 0.1226 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 304 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96191 -452.93508 -452.93508 -553.87424 -359.67197 -326.76379 -975.18696 -452.93508 0 96200 -452.94001 -452.94001 41.463631 104.12446 254.15877 -233.89234 -452.94001 0 96300 -452.94187 -452.94187 0.77397229 -4.2572613 -4.216974 10.796152 -452.94187 0 96400 -452.94208 -452.94208 -4.9908057 -1.846136 0.50895623 -13.635237 -452.94208 0 96500 -452.94208 -452.94208 0.33415746 0.20359504 -0.026977148 0.8258545 -452.94208 0 96600 -452.94208 -452.94208 -7.2131549 -4.2055613 -9.7223063 -7.7115971 -452.94208 0 96700 -452.94208 -452.94208 -0.0045115123 0.074898599 -0.061162893 -0.027270243 -452.94208 0 96800 -452.94208 -452.94208 -0.04304394 -0.18727124 0.065360654 -0.0072212329 -452.94208 0 96900 -452.94208 -452.94208 0.022304358 0.030627634 0.057822469 -0.021537028 -452.94208 0 97000 -452.94208 -452.94208 -0.00087055593 -0.00087198117 -0.0008755173 -0.00086416931 -452.94208 0 97100 -452.94208 -452.94208 -5.5482587e-07 -1.5229309e-06 5.4846428e-07 -6.9001102e-07 -452.94208 0 97200 -452.94208 -452.94208 9.7052712e-08 1.4121322e-07 2.8412358e-07 -1.3417866e-07 -452.94208 0 97300 -452.94208 -452.94208 -2.1331146e-08 -8.2609197e-08 1.0719322e-08 7.8964389e-09 -452.94208 0 97400 -452.94208 -452.94208 4.1328531e-08 5.0348768e-08 5.230977e-08 2.1327055e-08 -452.94208 0 97500 -452.94208 -452.94208 -5.0855136e-09 9.6784646e-09 -1.6914466e-09 -2.3243559e-08 -452.94208 0 97538 -452.94208 -452.94208 -2.0636189e-09 -4.4014124e-09 -2.9186995e-09 1.129255e-09 -452.94208 0 Loop time of 1.37068 on 1 procs for 1347 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 = -452.935084976 -452.942084355 -452.942084355 Force two-norm initial, final = 1.19662 6.2459e-12 Force max component initial, final = 1.03656 4.67631e-12 Final line search alpha, max atom move = 1 4.67631e-12 Iterations, force evaluations = 1347 2723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0304 | 1.0304 | 1.0304 | 0.0 | 75.18 Neigh | 0.15405 | 0.15405 | 0.15405 | 0.0 | 11.24 Comm | 0.0498 | 0.0498 | 0.0498 | 0.0 | 3.63 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.0016086 | 0.0016086 | 0.0016086 | 0.0 | 0.12 Other | | 0.1345 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 310 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97538 -453.04939 -453.04939 -549.76685 -407.43407 -369.78208 -872.0844 -453.04939 0 97600 -453.05581 -453.05581 -108.97478 -108.3158 -121.27834 -97.330198 -453.05581 0 97700 -453.05601 -453.05601 3.6985608 2.1016987 0.87783006 8.1161538 -453.05601 0 97800 -453.05604 -453.05604 -0.7994887 0.0087242842 -0.63244223 -1.7747482 -453.05604 0 97900 -453.05604 -453.05604 -0.32344442 -0.98146447 -0.91406454 0.92519576 -453.05604 0 98000 -453.05604 -453.05604 -0.049491989 -0.17885738 0.34367427 -0.31329286 -453.05604 0 98100 -453.05604 -453.05604 -0.032990964 -0.018001519 -0.14216152 0.061190149 -453.05604 0 98200 -453.05604 -453.05604 0.010047623 -0.0023262495 -0.0032832533 0.035752372 -453.05604 0 98300 -453.05604 -453.05604 -0.0039412519 -0.0043002485 -0.008109179 0.00058567181 -453.05604 0 98400 -453.05604 -453.05604 4.1318138e-05 4.125891e-05 3.988667e-05 4.2808835e-05 -453.05604 0 98469 -453.05604 -453.05604 -1.4872796e-08 1.5246149e-06 -2.0173104e-06 4.4807714e-07 -453.05604 0 Loop time of 0.953718 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.049390558 -453.056044646 -453.056044646 Force two-norm initial, final = 1.13861 2.9303e-09 Force max component initial, final = 0.92661 2.14267e-09 Final line search alpha, max atom move = 1 2.14267e-09 Iterations, force evaluations = 931 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71284 | 0.71284 | 0.71284 | 0.0 | 74.74 Neigh | 0.11068 | 0.11068 | 0.11068 | 0.0 | 11.61 Comm | 0.035016 | 0.035016 | 0.035016 | 0.0 | 3.67 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.12 Other | | 0.0939 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 232 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98469 -453.16186 -453.16186 -253.80221 -75.929006 -178.76429 -506.71334 -453.16186 0 98500 -453.1655 -453.1655 99.185495 119.59144 125.21578 52.749257 -453.1655 0 98600 -453.16583 -453.16583 -2.7450686 -4.4752008 3.3593415 -7.1193464 -453.16583 0 98700 -453.16585 -453.16585 10.626194 8.1118491 6.2196148 17.547117 -453.16585 0 98800 -453.16586 -453.16586 0.35757622 0.79735047 0.6990231 -0.4236449 -453.16586 0 98900 -453.16586 -453.16586 0.10273925 -0.38751087 -0.43280658 1.1285352 -453.16586 0 99000 -453.16586 -453.16586 -1.6097491 1.2819308 -3.4138441 -2.6973338 -453.16586 0 99100 -453.16586 -453.16586 0.039717915 0.037380796 0.10147637 -0.019703419 -453.16586 0 99200 -453.16586 -453.16586 -0.10353879 -0.1135418 -0.082408198 -0.11466637 -453.16586 0 99300 -453.16586 -453.16586 -0.011426933 -0.035029495 0.013723718 -0.012975024 -453.16586 0 99330 -453.16586 -453.16586 -0.020488922 -0.016634329 -0.021410967 -0.023421471 -453.16586 0 Loop time of 0.930283 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.161855651 -453.165861521 -453.165861521 Force two-norm initial, final = 0.629206 5.91961e-05 Force max component initial, final = 0.538208 2.48821e-05 Final line search alpha, max atom move = 1 2.48821e-05 Iterations, force evaluations = 861 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67215 | 0.67215 | 0.67215 | 0.0 | 72.25 Neigh | 0.13252 | 0.13252 | 0.13252 | 0.0 | 14.24 Comm | 0.035058 | 0.035058 | 0.035058 | 0.0 | 3.77 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.11 Other | | 0.08931 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 274 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99330 -453.26206 -453.26206 17.748219 92.898245 -100.88537 61.231786 -453.26206 0 99400 -453.26389 -453.26389 1.1246837 2.408041 2.5095116 -1.5435015 -453.26389 0 99500 -453.26391 -453.26391 2.6028992 1.6142339 1.5428339 4.6516299 -453.26391 0 99600 -453.26393 -453.26393 -3.0510785 -1.3376171 1.1016096 -8.9172281 -453.26393 0 99700 -453.26393 -453.26393 -0.072903616 0.025042649 0.086349095 -0.33010259 -453.26393 0 99800 -453.26393 -453.26393 0.17605804 -0.14613971 0.31651023 0.35780361 -453.26393 0 99900 -453.26393 -453.26393 -0.025767884 -0.034569432 -0.021073824 -0.021660396 -453.26393 0 100000 -453.26393 -453.26393 -0.0079502361 -0.0048061135 -0.019829504 0.00078490943 -453.26393 0 100100 -453.26393 -453.26393 -0.0031736732 -0.0039656489 0.0006035401 -0.0061589108 -453.26393 0 100200 -453.26393 -453.26393 -2.8316201e-05 -2.4848568e-05 -3.7601707e-05 -2.2498329e-05 -453.26393 0 100300 -453.26393 -453.26393 -5.3157061e-07 -1.1086044e-06 -2.6784586e-07 -2.1826159e-07 -453.26393 0 100400 -453.26393 -453.26393 3.9167419e-09 7.6685012e-10 -4.3348857e-11 1.1026724e-08 -453.26393 0 100437 -453.26393 -453.26393 9.2606034e-09 -6.268446e-09 2.0264578e-08 1.3785678e-08 -453.26393 0 Loop time of 1.09763 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 = -453.262061099 -453.263934131 -453.263934131 Force two-norm initial, final = 0.252572 2.84218e-11 Force max component initial, final = 0.107135 2.15219e-11 Final line search alpha, max atom move = 1 2.15219e-11 Iterations, force evaluations = 1107 2241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83607 | 0.83607 | 0.83607 | 0.0 | 76.17 Neigh | 0.11046 | 0.11046 | 0.11046 | 0.0 | 10.06 Comm | 0.039514 | 0.039514 | 0.039514 | 0.0 | 3.60 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.11 Other | | 0.1101 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 240 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100437 -453.34234 -453.34234 -419.41401 -352.28925 -33.137785 -872.815 -453.34234 0 100500 -453.34642 -453.34642 -20.521704 2.1682417 -12.93548 -50.797874 -453.34642 0 100600 -453.3466 -453.3466 0.90052708 -3.0954215 -5.8914158 11.688419 -453.3466 0 100700 -453.3467 -453.3467 34.971552 29.453085 25.232545 50.229026 -453.3467 0 100800 -453.34671 -453.34671 3.3596362 2.9660378 5.4072891 1.7055817 -453.34671 0 100900 -453.34671 -453.34671 4.1079744 5.7724561 6.2730198 0.2784473 -453.34671 0 101000 -453.34672 -453.34672 -17.589647 -26.029864 -20.280115 -6.4589628 -453.34672 0 101100 -453.34672 -453.34672 3.1128644 3.437067 3.5008392 2.400687 -453.34672 0 101200 -453.34673 -453.34673 0.050958605 0.044050354 -0.036574775 0.14540024 -453.34673 0 101300 -453.34673 -453.34673 0.0080365671 0.0040383457 0.0023318789 0.017739477 -453.34673 0 101400 -453.34673 -453.34673 0.0019800478 0.00081766712 0.00082927947 0.0042931969 -453.34673 0 101467 -453.34673 -453.34673 -0.0022695242 -0.0024724018 -0.0012304844 -0.0031056863 -453.34673 0 Loop time of 1.2305 on 1 procs for 1030 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.34233575 -453.346725144 -453.346725144 Force two-norm initial, final = 1.02619 6.75608e-06 Force max component initial, final = 0.926852 3.29873e-06 Final line search alpha, max atom move = 1 3.29873e-06 Iterations, force evaluations = 1030 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83745 | 0.83745 | 0.83745 | 0.0 | 68.06 Neigh | 0.22923 | 0.22923 | 0.22923 | 0.0 | 18.63 Comm | 0.048809 | 0.048809 | 0.048809 | 0.0 | 3.97 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.11 Other | | 0.1134 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15520 ave 15520 max 15520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15520 Ave neighs/atom = 133.793 Neighbor list builds = 465 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101467 -453.40142 -453.40142 -332.48191 -374.04774 45.83049 -669.22848 -453.40142 0 101500 -453.40344 -453.40344 -60.668014 -54.118002 -65.149037 -62.737004 -453.40344 0 101600 -453.40367 -453.40367 21.70427 28.089042 43.836972 -6.8132047 -453.40367 0 101700 -453.40372 -453.40372 -0.2634023 5.8100626 1.4778333 -8.0781028 -453.40372 0 101800 -453.40373 -453.40373 3.6623651 4.8355081 5.2311622 0.9204251 -453.40373 0 101900 -453.40373 -453.40373 -0.074637317 0.056870168 0.16643198 -0.4472141 -453.40373 0 102000 -453.40373 -453.40373 0.41568926 2.2750336 -0.58642494 -0.44154085 -453.40373 0 102100 -453.40373 -453.40373 -0.051695645 0.025457986 -0.18783199 0.0072870713 -453.40373 0 102200 -453.40373 -453.40373 -0.0093833627 0.0089895205 0.0069474685 -0.044087077 -453.40373 0 102300 -453.40373 -453.40373 -7.6259399e-05 -0.00019895887 -0.00035422845 0.00032440912 -453.40373 0 102322 -453.40373 -453.40373 -1.3011985e-06 3.1729101e-05 1.3930045e-05 -4.9562742e-05 -453.40373 0 Loop time of 0.928123 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.4014233 -453.403726888 -453.403726888 Force two-norm initial, final = 0.833068 6.52149e-08 Force max component initial, final = 0.710525 5.26312e-08 Final line search alpha, max atom move = 1 5.26312e-08 Iterations, force evaluations = 855 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64404 | 0.64404 | 0.64404 | 0.0 | 69.39 Neigh | 0.16026 | 0.16026 | 0.16026 | 0.0 | 17.27 Comm | 0.036368 | 0.036368 | 0.036368 | 0.0 | 3.92 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.11 Other | | 0.0863 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 340 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102322 -453.43492 -453.43492 -177.9667 -318.86283 127.4289 -342.46616 -453.43492 0 102400 -453.4356 -453.4356 1.5356355 -5.7405752 -7.2889355 17.636417 -453.4356 0 102500 -453.43563 -453.43563 -8.2853692 -12.715135 -13.552582 1.4116093 -453.43563 0 102600 -453.43563 -453.43563 0.10972717 -0.087938477 0.29891878 0.11820121 -453.43563 0 102700 -453.43563 -453.43563 0.0024516968 -0.0080316803 0.026979677 -0.011592907 -453.43563 0 102800 -453.43563 -453.43563 0.0045856805 0.037215981 -0.033228419 0.0097694795 -453.43563 0 102900 -453.43563 -453.43563 0.0010919837 0.00099372221 0.00097851231 0.0013037165 -453.43563 0 103000 -453.43563 -453.43563 0.00015482939 0.00012459043 0.00013437316 0.00020552457 -453.43563 0 103100 -453.43563 -453.43563 1.6693216e-06 2.2154262e-06 1.5480893e-06 1.2444493e-06 -453.43563 0 103200 -453.43563 -453.43563 -8.7426025e-08 -1.0924362e-07 -6.2456675e-08 -9.0577778e-08 -453.43563 0 103300 -453.43563 -453.43563 -6.5627085e-09 -7.1867612e-09 1.2179532e-08 -2.4680897e-08 -453.43563 0 103316 -453.43563 -453.43563 1.1519308e-08 1.1763777e-08 1.8396604e-08 4.3975441e-09 -453.43563 0 Loop time of 0.979078 on 1 procs for 994 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 = -453.434918031 -453.435631996 -453.435631996 Force two-norm initial, final = 0.523814 2.48408e-11 Force max component initial, final = 0.363541 1.95217e-11 Final line search alpha, max atom move = 1 1.95217e-11 Iterations, force evaluations = 994 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75528 | 0.75528 | 0.75528 | 0.0 | 77.14 Neigh | 0.085941 | 0.085941 | 0.085941 | 0.0 | 8.78 Comm | 0.035291 | 0.035291 | 0.035291 | 0.0 | 3.60 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.13 Other | | 0.1011 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 176 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103316 -453.444 -453.444 -52.754357 -260.03208 199.33377 -97.564756 -453.444 0 103400 -453.44412 -453.44412 -13.405727 -13.52058 -13.460577 -13.236024 -453.44412 0 103500 -453.44412 -453.44412 0.66628414 0.79706421 0.77032897 0.43145923 -453.44412 0 103600 -453.44412 -453.44412 -0.3300914 -0.38079061 -0.32045641 -0.28902719 -453.44412 0 103700 -453.44412 -453.44412 -0.058796297 -0.069435448 -0.025573487 -0.081379957 -453.44412 0 103800 -453.44412 -453.44412 -0.0034893048 -0.0017946323 -0.0016825969 -0.0069906852 -453.44412 0 103900 -453.44412 -453.44412 -0.0086212154 -0.01170072 0.0085269155 -0.022689841 -453.44412 0 104000 -453.44412 -453.44412 -0.0098750239 -0.007073284 -0.010127264 -0.012424524 -453.44412 0 104100 -453.44412 -453.44412 -2.6906871e-05 -3.1738437e-05 1.7517901e-05 -6.6500075e-05 -453.44412 0 104200 -453.44412 -453.44412 -7.4180915e-06 -9.9014312e-06 -2.5571012e-06 -9.7957421e-06 -453.44412 0 104300 -453.44412 -453.44412 9.8807007e-08 1.8332489e-07 -3.1238916e-08 1.4433504e-07 -453.44412 0 104335 -453.44412 -453.44412 -2.4959431e-08 -2.9185102e-08 -1.1519774e-08 -3.4173417e-08 -453.44412 0 Loop time of 0.89429 on 1 procs for 1019 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 = -453.444003319 -453.444122885 -453.444122885 Force two-norm initial, final = 0.364011 7.17277e-11 Force max component initial, final = 0.276011 3.62742e-11 Final line search alpha, max atom move = 1 3.62742e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72859 | 0.72859 | 0.72859 | 0.0 | 81.47 Neigh | 0.037596 | 0.037596 | 0.037596 | 0.0 | 4.20 Comm | 0.030734 | 0.030734 | 0.030734 | 0.0 | 3.44 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.13 Other | | 0.09602 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104335 -453.43398 -453.43398 61.913275 27.157535 43.215848 115.36644 -453.43398 0 104400 -453.43405 -453.43405 0.65432698 -0.21941185 -0.54977817 2.732171 -453.43405 0 104500 -453.43405 -453.43405 -4.5276906 -2.256366 -8.4611926 -2.8655133 -453.43405 0 104600 -453.43405 -453.43405 -0.55296299 -0.43605593 -0.59999255 -0.62284047 -453.43405 0 104700 -453.43405 -453.43405 -0.012691755 -0.11774308 -0.03601175 0.11567956 -453.43405 0 104800 -453.43405 -453.43405 0.21075258 0.62896507 -0.31936789 0.32266057 -453.43405 0 104900 -453.43405 -453.43405 0.019746122 0.042391451 0.0022307422 0.014616172 -453.43405 0 105000 -453.43405 -453.43405 0.041463169 0.059374393 0.010161717 0.054853398 -453.43405 0 105100 -453.43405 -453.43405 6.9071201e-06 2.8469083e-05 3.5218675e-05 -4.2966398e-05 -453.43405 0 105200 -453.43405 -453.43405 -3.0570254e-08 5.4781201e-07 -5.5849075e-07 -8.1032027e-08 -453.43405 0 105278 -453.43405 -453.43405 -6.7689817e-09 -4.2927651e-09 -2.0014974e-08 4.0007942e-09 -453.43405 0 Loop time of 0.807784 on 1 procs for 943 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 = -453.433975036 -453.434052458 -453.434052458 Force two-norm initial, final = 0.138028 2.8167e-11 Force max component initial, final = 0.122453 2.12451e-11 Final line search alpha, max atom move = 1 2.12451e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65745 | 0.65745 | 0.65745 | 0.0 | 81.39 Neigh | 0.038102 | 0.038102 | 0.038102 | 0.0 | 4.72 Comm | 0.027337 | 0.027337 | 0.027337 | 0.0 | 3.38 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.13 Other | | 0.08371 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 84 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 : 105278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105278 -453.42075 -453.42075 73.361929 -170.968 248.98337 142.07042 -453.42075 0 105300 -453.4209 -453.4209 -26.830528 -41.738429 -23.716934 -15.036221 -453.4209 0 105400 -453.42091 -453.42091 -0.074288457 0.27505909 1.1805576 -1.678482 -453.42091 0 105500 -453.42091 -453.42091 0.22528226 0.38889544 0.19215345 0.094797883 -453.42091 0 105600 -453.42091 -453.42091 0.26535788 0.18561776 0.25314518 0.35731071 -453.42091 0 105700 -453.42091 -453.42091 0.0018792193 -0.010781007 0.021955342 -0.0055366772 -453.42091 0 105800 -453.42091 -453.42091 0.049943993 0.092392866 -0.029457192 0.086896305 -453.42091 0 105866 -453.42091 -453.42091 0.025765005 0.041279691 -0.010798693 0.046814017 -453.42091 0 Loop time of 0.519861 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.420747514 -453.420913715 -453.420913715 Force two-norm initial, final = 0.356685 8.23988e-05 Force max component initial, final = 0.264285 4.96891e-05 Final line search alpha, max atom move = 1 4.96891e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41474 | 0.41474 | 0.41474 | 0.0 | 79.78 Neigh | 0.03205 | 0.03205 | 0.03205 | 0.0 | 6.17 Comm | 0.018157 | 0.018157 | 0.018157 | 0.0 | 3.49 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.12 Other | | 0.05416 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105866 -453.39327 -453.39327 174.03398 -80.118722 280.54149 321.67916 -453.39327 0 105900 -453.3938 -453.3938 11.180324 14.138931 16.283668 3.1183715 -453.3938 0 106000 -453.39385 -453.39385 -4.4243159 -4.4096272 -4.2598638 -4.6034568 -453.39385 0 106100 -453.39385 -453.39385 7.7470974 7.1507893 1.2779798 14.812523 -453.39385 0 106200 -453.39385 -453.39385 -0.4311942 -0.19211806 -0.37585708 -0.72560745 -453.39385 0 106300 -453.39385 -453.39385 -0.19781113 -0.24186166 -0.11479105 -0.23678069 -453.39385 0 106400 -453.39385 -453.39385 -0.1578124 -0.31017098 0.048170113 -0.21143634 -453.39385 0 106480 -453.39385 -453.39385 -0.046455911 -0.031497096 -0.063540264 -0.044330374 -453.39385 0 Loop time of 0.557815 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 = -453.393267161 -453.393849785 -453.393849785 Force two-norm initial, final = 0.469576 0.000114499 Force max component initial, final = 0.34146 6.74433e-05 Final line search alpha, max atom move = 1 6.74433e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42338 | 0.42338 | 0.42338 | 0.0 | 75.90 Neigh | 0.059009 | 0.059009 | 0.059009 | 0.0 | 10.58 Comm | 0.020969 | 0.020969 | 0.020969 | 0.0 | 3.76 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.12 Other | | 0.05365 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 140 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106480 -453.35719 -453.35719 250.76183 4.0419843 291.50648 456.73702 -453.35719 0 106500 -453.35799 -453.35799 2.5149953 -8.9321182 -7.2426094 23.719713 -453.35799 0 106600 -453.35817 -453.35817 1.8251622 5.0244688 3.2775809 -2.8265631 -453.35817 0 106700 -453.35817 -453.35817 2.6956027 10.25077 -4.1301947 1.9662332 -453.35817 0 106800 -453.35817 -453.35817 0.030963638 -0.025411844 0.07530746 0.042995299 -453.35817 0 106900 -453.35817 -453.35817 -0.028722148 -0.0018478252 -0.10491008 0.02059146 -453.35817 0 107000 -453.35817 -453.35817 -0.0016340234 -0.0054398005 0.0084767194 -0.0079389889 -453.35817 0 107100 -453.35817 -453.35817 -7.4943372e-05 -0.0002126567 3.8044088e-05 -5.0217505e-05 -453.35817 0 107200 -453.35817 -453.35817 2.5635111e-06 3.0888096e-05 3.5032781e-05 -5.8230344e-05 -453.35817 0 107300 -453.35817 -453.35817 -9.6418223e-08 -4.0096862e-08 -3.8180632e-08 -2.1097718e-07 -453.35817 0 107374 -453.35817 -453.35817 -2.1713862e-08 -2.8558501e-08 -2.441135e-08 -1.2171733e-08 -453.35817 0 Loop time of 0.811916 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.357186364 -453.358174755 -453.358174755 Force two-norm initial, final = 0.587944 5.01629e-11 Force max component initial, final = 0.484862 3.03256e-11 Final line search alpha, max atom move = 1 3.03256e-11 Iterations, force evaluations = 894 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62915 | 0.62915 | 0.62915 | 0.0 | 77.49 Neigh | 0.074109 | 0.074109 | 0.074109 | 0.0 | 9.13 Comm | 0.028544 | 0.028544 | 0.028544 | 0.0 | 3.52 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.12 Other | | 0.079 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 162 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107374 -453.31625 -453.31625 383.95614 82.755188 342.06863 727.04461 -453.31625 0 107400 -453.31809 -453.31809 83.039662 -10.496708 -7.4499382 267.06563 -453.31809 0 107500 -453.31826 -453.31826 -2.6841026 -8.0287498 -6.9993815 6.9758234 -453.31826 0 107600 -453.31829 -453.31829 -0.02083031 -0.10756362 -0.095211337 0.14028403 -453.31829 0 107700 -453.31829 -453.31829 -0.51532648 -0.8653235 -0.42842312 -0.25223282 -453.31829 0 107800 -453.31829 -453.31829 0.18125675 0.026178705 0.30927154 0.20832 -453.31829 0 107900 -453.31829 -453.31829 0.009776404 -0.012544633 -0.0056745829 0.047548428 -453.31829 0 108000 -453.31829 -453.31829 0.0068247291 0.0082807719 0.00725892 0.0049344954 -453.31829 0 108100 -453.31829 -453.31829 1.5293411e-06 1.252884e-05 1.2030571e-05 -1.9971387e-05 -453.31829 0 108171 -453.31829 -453.31829 8.2567135e-08 -1.1959668e-07 6.2207954e-07 -2.5478146e-07 -453.31829 0 Loop time of 0.77485 on 1 procs for 797 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 = -453.31624667 -453.318289797 -453.318289797 Force two-norm initial, final = 0.871753 7.3437e-10 Force max component initial, final = 0.771903 6.60551e-10 Final line search alpha, max atom move = 1 6.60551e-10 Iterations, force evaluations = 797 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57549 | 0.57549 | 0.57549 | 0.0 | 74.27 Neigh | 0.097275 | 0.097275 | 0.097275 | 0.0 | 12.55 Comm | 0.02836 | 0.02836 | 0.02836 | 0.0 | 3.66 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.12 Other | | 0.07267 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 220 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108171 -453.2752 -453.2752 317.92115 154.22071 244.94236 554.60039 -453.2752 0 108200 -453.27676 -453.27676 -36.095724 -38.083197 -43.637061 -26.566914 -453.27676 0 108300 -453.27706 -453.27706 6.0303151 0.021077547 0.78211521 17.287753 -453.27706 0 108400 -453.27711 -453.27711 0.18039563 1.2467646 2.3561667 -3.0617443 -453.27711 0 108500 -453.27711 -453.27711 -0.30253026 0.34365446 0.30540439 -1.5566496 -453.27711 0 108600 -453.27711 -453.27711 3.2242359 3.4973817 3.1489072 3.0264188 -453.27711 0 108700 -453.27711 -453.27711 1.9217639 0.98475638 1.4061703 3.3743651 -453.27711 0 108800 -453.27711 -453.27711 -4.3184505 -6.808897 -4.6484789 -1.4979757 -453.27711 0 108872 -453.27711 -453.27711 -0.012309417 -0.028888906 -0.031274386 0.023235043 -453.27711 0 Loop time of 0.758657 on 1 procs for 701 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 = -453.275197678 -453.277111513 -453.277111513 Force two-norm initial, final = 0.678038 6.37464e-05 Force max component initial, final = 0.588902 3.32176e-05 Final line search alpha, max atom move = 1 3.32176e-05 Iterations, force evaluations = 701 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53542 | 0.53542 | 0.53542 | 0.0 | 70.57 Neigh | 0.12883 | 0.12883 | 0.12883 | 0.0 | 16.98 Comm | 0.028406 | 0.028406 | 0.028406 | 0.0 | 3.74 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.11 Other | | 0.06504 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 290 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108872 -453.23995 -453.23995 389.90037 597.65993 168.50687 403.5343 -453.23995 0 108900 -453.24124 -453.24124 43.024659 37.722455 -44.924 136.27552 -453.24124 0 109000 -453.24146 -453.24146 2.721157 -0.097735655 -1.2160531 9.4772597 -453.24146 0 109100 -453.24149 -453.24149 7.2728674 7.5931945 2.7242853 11.501122 -453.24149 0 109200 -453.24151 -453.24151 -0.53084377 -0.29315114 -1.1763414 -0.1230388 -453.24151 0 109300 -453.24151 -453.24151 0.38670786 1.7100008 0.75756462 -1.3074418 -453.24151 0 109400 -453.24152 -453.24152 -4.285362 -4.679164 -3.9664533 -4.2104688 -453.24152 0 109500 -453.24152 -453.24152 0.0073894288 -0.00073763956 -0.024611612 0.047517538 -453.24152 0 109600 -453.24152 -453.24152 -0.051060477 -0.053669416 -0.057179943 -0.042332073 -453.24152 0 109700 -453.24152 -453.24152 -0.0092322002 -0.0046362264 -0.012049647 -0.011010727 -453.24152 0 109800 -453.24152 -453.24152 -0.0053694249 -0.0032631236 -0.0075703526 -0.0052747986 -453.24152 0 109900 -453.24152 -453.24152 -0.00021694966 -0.0002503478 -0.0001260149 -0.00027448629 -453.24152 0 110000 -453.24152 -453.24152 -1.003946e-08 -4.4180392e-07 -1.5430018e-07 5.6598572e-07 -453.24152 0 110068 -453.24152 -453.24152 8.0644513e-09 2.7521436e-07 -3.5453423e-07 1.0351323e-07 -453.24152 0 Loop time of 1.24512 on 1 procs for 1196 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.239949177 -453.24151594 -453.24151594 Force two-norm initial, final = 0.797925 4.9417e-10 Force max component initial, final = 0.634745 3.76748e-10 Final line search alpha, max atom move = 1 3.76748e-10 Iterations, force evaluations = 1196 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91718 | 0.91718 | 0.91718 | 0.0 | 73.66 Neigh | 0.1577 | 0.1577 | 0.1577 | 0.0 | 12.67 Comm | 0.046586 | 0.046586 | 0.046586 | 0.0 | 3.74 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0013976 | 0.0013976 | 0.0013976 | 0.0 | 0.11 Other | | 0.122 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 324 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110068 -453.22308 -453.22308 314.33687 677.21497 63.260334 202.53531 -453.22308 0 110100 -453.22413 -453.22413 -6.8650699 -25.101022 -20.518491 25.024304 -453.22413 0 110200 -453.22419 -453.22419 7.4820782 15.063323 8.8911152 -1.5082036 -453.22419 0 110300 -453.2242 -453.2242 -5.0912185 -4.3941037 -3.9923413 -6.8872104 -453.2242 0 110400 -453.22421 -453.22421 2.2814521 2.4681477 0.29728674 4.0789219 -453.22421 0 110500 -453.22422 -453.22422 0.93119766 -1.9076222 -1.4972311 6.1984463 -453.22422 0 110600 -453.22423 -453.22423 -1.1804632 -1.864499 -2.0396251 0.36273457 -453.22423 0 110700 -453.22423 -453.22423 -0.21834247 -1.470466 0.09215508 0.72328346 -453.22423 0 110800 -453.22423 -453.22423 2.1286817 6.1721735 3.0580511 -2.8441797 -453.22423 0 110900 -453.22423 -453.22423 0.52107329 0.40013092 0.64679955 0.51628941 -453.22423 0 111000 -453.22423 -453.22423 -0.11488529 -0.038950191 -0.099066774 -0.20663889 -453.22423 0 111100 -453.22423 -453.22423 0.017394291 0.042938466 0.01728051 -0.0080361021 -453.22423 0 111200 -453.22423 -453.22423 -3.3848394e-05 -0.00027890031 0.00033047427 -0.00015311914 -453.22423 0 111300 -453.22423 -453.22423 2.3889048e-07 -1.3509367e-06 1.6380409e-06 4.2956729e-07 -453.22423 0 111348 -453.22423 -453.22423 -1.5065712e-08 4.9568798e-08 4.9657353e-08 -1.4442329e-07 -453.22423 0 Loop time of 1.48533 on 1 procs for 1280 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 = -453.223077404 -453.224228757 -453.224228757 Force two-norm initial, final = 0.761928 3.40982e-10 Force max component initial, final = 0.719431 1.53458e-10 Final line search alpha, max atom move = 1 1.53458e-10 Iterations, force evaluations = 1280 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1314 | 1.1314 | 1.1314 | 0.0 | 76.17 Neigh | 0.16988 | 0.16988 | 0.16988 | 0.0 | 11.44 Comm | 0.055729 | 0.055729 | 0.055729 | 0.0 | 3.75 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.11 Other | | 0.1265 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 327 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111348 -453.20811 -453.20811 -38.591692 -141.28597 -18.813879 44.32477 -453.20811 0 111400 -453.20816 -453.20816 7.2704485 4.1710578 7.4750918 10.165196 -453.20816 0 111500 -453.20816 -453.20816 2.162186 1.2524985 0.91598788 4.3180718 -453.20816 0 111600 -453.20816 -453.20816 -0.79772931 -0.79940993 -0.79790469 -0.79587331 -453.20816 0 111700 -453.20817 -453.20817 -0.30433263 -0.57783587 -0.63095936 0.29579734 -453.20817 0 111800 -453.20817 -453.20817 -0.075306071 -0.26562396 -0.091641976 0.13134773 -453.20817 0 111900 -453.20817 -453.20817 -0.073386566 -0.083792065 -0.11645931 -0.019908322 -453.20817 0 112000 -453.20817 -453.20817 -0.1132601 -0.088437962 -0.15088605 -0.10045631 -453.20817 0 112100 -453.20817 -453.20817 -0.0054258122 -0.026617149 0.031446622 -0.02110691 -453.20817 0 112200 -453.20817 -453.20817 -0.0005992815 -0.00057428185 -0.00039907415 -0.0008244885 -453.20817 0 112300 -453.20817 -453.20817 -3.7575322e-06 -1.8787395e-05 4.5510565e-06 2.9637418e-06 -453.20817 0 112400 -453.20817 -453.20817 -3.3742116e-06 -4.846547e-06 -1.0887866e-06 -4.1873013e-06 -453.20817 0 112500 -453.20817 -453.20817 -1.6924874e-09 -1.2474786e-08 4.5133504e-08 -3.773618e-08 -453.20817 0 112568 -453.20817 -453.20817 -6.0294669e-08 -7.5166996e-08 -6.1975885e-08 -4.3741128e-08 -453.20817 0 Loop time of 1.3813 on 1 procs for 1220 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 = -453.208110191 -453.208166285 -453.208166285 Force two-norm initial, final = 0.160203 1.13543e-10 Force max component initial, final = 0.150118 7.98689e-11 Final line search alpha, max atom move = 1 7.98689e-11 Iterations, force evaluations = 1220 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0992 | 1.0992 | 1.0992 | 0.0 | 79.58 Neigh | 0.082558 | 0.082558 | 0.082558 | 0.0 | 5.98 Comm | 0.058108 | 0.058108 | 0.058108 | 0.0 | 4.21 Output | 0.010333 | 0.010333 | 0.010333 | 0.0 | 0.75 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.10 Other | | 0.1298 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 138 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112568 -453.18735 -453.18735 105.64495 5.4342275 25.318025 286.1826 -453.18735 0 112600 -453.18787 -453.18787 35.594559 25.470971 37.645727 43.666978 -453.18787 0 112700 -453.18797 -453.18797 -1.8989447 -4.9319113 0.27362801 -1.0385509 -453.18797 0 112800 -453.18799 -453.18799 4.2139883 1.2354792 2.2360191 9.1704668 -453.18799 0 112900 -453.18799 -453.18799 23.144516 24.109478 23.003813 22.320256 -453.18799 0 113000 -453.188 -453.188 21.813176 29.658697 26.542518 9.2383118 -453.188 0 113100 -453.18801 -453.18801 2.0149103 4.1343996 2.8456626 -0.93533135 -453.18801 0 113200 -453.18801 -453.18801 1.3609428 -0.47157627 0.22026096 4.3341436 -453.18801 0 113300 -453.18801 -453.18801 -1.0311172 1.4186531 0.76249643 -5.2745011 -453.18801 0 113400 -453.18801 -453.18801 -0.15531973 0.23384612 0.10698182 -0.80678713 -453.18801 0 113500 -453.18801 -453.18801 -1.5192365 -0.086769781 -0.60016224 -3.8707775 -453.18801 0 113600 -453.18801 -453.18801 0.013876248 0.072984277 0.0041611076 -0.035516641 -453.18801 0 113700 -453.18801 -453.18801 -0.0098119461 -0.0096908689 -0.0069187489 -0.012826221 -453.18801 0 113800 -453.18801 -453.18801 -7.5598371e-05 -5.9002761e-05 -0.00011424663 -5.3545722e-05 -453.18801 0 113840 -453.18801 -453.18801 -1.8154663e-07 2.5989718e-06 -4.162284e-07 -2.7273832e-06 -453.18801 0 Loop time of 1.2928 on 1 procs for 1272 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.187349518 -453.188014344 -453.188014344 Force two-norm initial, final = 0.310539 4.2336e-09 Force max component initial, final = 0.30406 2.89749e-09 Final line search alpha, max atom move = 1 2.89749e-09 Iterations, force evaluations = 1272 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90746 | 0.90746 | 0.90746 | 0.0 | 70.19 Neigh | 0.21419 | 0.21419 | 0.21419 | 0.0 | 16.57 Comm | 0.04674 | 0.04674 | 0.04674 | 0.0 | 3.62 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.10 Other | | 0.1229 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 477 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113840 -453.16424 -453.16424 -187.41022 -307.05419 -135.68574 -119.49072 -453.16424 0 113900 -453.16456 -453.16456 9.4267018 21.779749 -4.0147176 10.515074 -453.16456 0 114000 -453.16458 -453.16458 1.1457079 1.2846121 1.5924271 0.56008437 -453.16458 0 114100 -453.16459 -453.16459 -1.9815303 1.788932 4.784216 -12.517739 -453.16459 0 114200 -453.16459 -453.16459 0.13682608 0.36785261 0.33861771 -0.29599208 -453.16459 0 114300 -453.16459 -453.16459 0.30563216 0.73965679 0.28587794 -0.10863825 -453.16459 0 114400 -453.16459 -453.16459 0.031513008 -0.082134496 0.13502807 0.041645455 -453.16459 0 114500 -453.16459 -453.16459 -0.016123746 -0.11205412 -0.040476343 0.10415923 -453.16459 0 114600 -453.16459 -453.16459 0.0068778342 -0.021321831 0.011457056 0.030498278 -453.16459 0 114700 -453.16459 -453.16459 0.0037011255 -0.004601952 0.0052503367 0.010454992 -453.16459 0 114800 -453.16459 -453.16459 0.0026303341 0.0010705352 0.0029998487 0.0038206184 -453.16459 0 114829 -453.16459 -453.16459 -0.0034321305 -0.0012212551 -0.0068754909 -0.0021996454 -453.16459 0 Loop time of 1.51432 on 1 procs for 989 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 = -453.164239627 -453.164587832 -453.164587832 Force two-norm initial, final = 0.383914 7.91339e-06 Force max component initial, final = 0.32625 7.30402e-06 Final line search alpha, max atom move = 1 7.30402e-06 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2652 | 1.2652 | 1.2652 | 0.0 | 83.55 Neigh | 0.099961 | 0.099961 | 0.099961 | 0.0 | 6.60 Comm | 0.047473 | 0.047473 | 0.047473 | 0.0 | 3.13 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.07 Other | | 0.1004 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114829 -453.15586 -453.15586 -643.12296 -1066.3306 -321.13756 -541.90071 -453.15586 0 114900 -453.15833 -453.15833 -27.887876 -34.229475 -35.493808 -13.940346 -453.15833 0 115000 -453.15857 -453.15857 0.92826781 7.9849944 10.15059 -15.350781 -453.15857 0 115100 -453.1586 -453.1586 6.6235786 10.99539 13.48765 -4.6123052 -453.1586 0 115200 -453.15861 -453.15861 -0.21093999 -0.46978501 -1.40718 1.244145 -453.15861 0 115300 -453.15861 -453.15861 -0.010522252 0.39464637 -0.27058879 -0.15562434 -453.15861 0 115400 -453.15861 -453.15861 -0.020060579 -0.0014702876 0.019849928 -0.078561378 -453.15861 0 115500 -453.15861 -453.15861 -0.05793083 -0.064427551 -0.06125936 -0.048105579 -453.15861 0 115600 -453.15861 -453.15861 0.013324118 -0.020539449 0.027195198 0.033316606 -453.15861 0 115700 -453.15861 -453.15861 0.00031362344 0.00040234905 0.00076522789 -0.00022670661 -453.15861 0 115800 -453.15861 -453.15861 0.00083366296 0.0016275392 -0.00023157849 0.0011050282 -453.15861 0 115802 -453.15861 -453.15861 7.244212e-05 0.00015275052 0.00011059772 -4.602188e-05 -453.15861 0 Loop time of 1.07313 on 1 procs for 973 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.155859745 -453.158613079 -453.158613079 Force two-norm initial, final = 1.32529 4.21004e-07 Force max component initial, final = 1.13287 1.62311e-07 Final line search alpha, max atom move = 1 1.62311e-07 Iterations, force evaluations = 973 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78127 | 0.78127 | 0.78127 | 0.0 | 72.80 Neigh | 0.15595 | 0.15595 | 0.15595 | 0.0 | 14.53 Comm | 0.039141 | 0.039141 | 0.039141 | 0.0 | 3.65 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.11 Other | | 0.09534 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 324 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115802 -453.1612 -453.1612 -265.73481 -266.34472 -253.40106 -277.45864 -453.1612 0 115900 -453.16192 -453.16192 4.9347843 3.422716 5.2465591 6.1350778 -453.16192 0 116000 -453.16193 -453.16193 7.6769532 12.23826 15.128646 -4.336046 -453.16193 0 116100 -453.16194 -453.16194 0.12569142 0.59707498 -0.027870881 -0.19212982 -453.16194 0 116200 -453.16194 -453.16194 -1.0210254 -1.1180204 -1.4472403 -0.49781559 -453.16194 0 116300 -453.16194 -453.16194 3.5032282 8.0180172 -1.8480695 4.339737 -453.16194 0 116400 -453.16194 -453.16194 -0.075598072 -0.055525997 -0.088591693 -0.082676527 -453.16194 0 116500 -453.16194 -453.16194 -0.0028584375 -0.0093419033 0.0049607649 -0.004194174 -453.16194 0 116600 -453.16194 -453.16194 -1.2553825e-05 -1.4595429e-05 -1.51964e-05 -7.8696462e-06 -453.16194 0 116700 -453.16194 -453.16194 -2.4915223e-08 -7.191465e-08 -4.6511385e-08 4.3680366e-08 -453.16194 0 116800 -453.16194 -453.16194 4.5617909e-08 8.7969569e-08 4.5130125e-08 3.7540344e-09 -453.16194 0 116885 -453.16194 -453.16194 1.1163341e-08 1.0760615e-08 1.5430082e-08 7.2993258e-09 -453.16194 0 Loop time of 1.50763 on 1 procs for 1083 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 = -453.161199541 -453.161940969 -453.161940969 Force two-norm initial, final = 0.500203 2.33852e-11 Force max component initial, final = 0.294657 1.6384e-11 Final line search alpha, max atom move = 1 1.6384e-11 Iterations, force evaluations = 1083 2191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.147 | 1.147 | 1.147 | 0.0 | 76.08 Neigh | 0.16583 | 0.16583 | 0.16583 | 0.0 | 11.00 Comm | 0.053679 | 0.053679 | 0.053679 | 0.0 | 3.56 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.08 Other | | 0.1396 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 212 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116885 -453.16489 -453.16489 -227.69193 -139.01023 -283.91299 -260.15258 -453.16489 0 116900 -453.16541 -453.16541 29.327308 13.384989 -3.4766356 78.07357 -453.16541 0 117000 -453.16545 -453.16545 2.4842912 -0.98310243 -2.3017232 10.737699 -453.16545 0 117100 -453.16546 -453.16546 -1.1667064 -1.2040419 -0.9922005 -1.3038768 -453.16546 0 117200 -453.16546 -453.16546 -0.72332244 -0.88554765 -0.46176416 -0.82265552 -453.16546 0 117300 -453.16546 -453.16546 0.24989103 0.2442557 0.20665561 0.29876179 -453.16546 0 117400 -453.16546 -453.16546 -0.00053734367 0.0010832836 0.00017424391 -0.0028695586 -453.16546 0 117500 -453.16546 -453.16546 -9.9343575e-06 0.00021506701 -0.00020192897 -4.2941119e-05 -453.16546 0 117597 -453.16546 -453.16546 1.1072176e-05 1.1066593e-05 1.0722754e-05 1.142718e-05 -453.16546 0 Loop time of 0.694955 on 1 procs for 712 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 = -453.164885623 -453.165458887 -453.165458887 Force two-norm initial, final = 0.446963 2.05148e-08 Force max component initial, final = 0.301467 1.21327e-08 Final line search alpha, max atom move = 1 1.21327e-08 Iterations, force evaluations = 712 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54195 | 0.54195 | 0.54195 | 0.0 | 77.98 Neigh | 0.063499 | 0.063499 | 0.063499 | 0.0 | 9.14 Comm | 0.023478 | 0.023478 | 0.023478 | 0.0 | 3.38 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.11 Other | | 0.06511 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 148 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117597 -453.16572 -453.16572 7.781195 -32.542702 -169.90948 225.79576 -453.16572 0 117600 -453.16576 -453.16576 76.117097 53.000013 40.556583 134.7947 -453.16576 0 117700 -453.16604 -453.16604 0.77041694 1.6866813 1.119464 -0.49489442 -453.16604 0 117800 -453.16604 -453.16604 -4.8704939 -6.2781301 -6.4239248 -1.9094269 -453.16604 0 117900 -453.16604 -453.16604 0.30967134 -0.53003308 -0.52474953 1.9837966 -453.16604 0 118000 -453.16604 -453.16604 0.15677157 0.21328649 0.0068475088 0.2501807 -453.16604 0 118100 -453.16604 -453.16604 0.1477517 0.34394661 0.16417956 -0.064871068 -453.16604 0 118186 -453.16604 -453.16604 -0.022654135 -0.031414381 -0.05109304 0.014545015 -453.16604 0 Loop time of 0.582545 on 1 procs for 589 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 = -453.165720309 -453.166041822 -453.166041822 Force two-norm initial, final = 0.31115 7.98704e-05 Force max component initial, final = 0.239734 5.42555e-05 Final line search alpha, max atom move = 1 5.42555e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4291 | 0.4291 | 0.4291 | 0.0 | 73.66 Neigh | 0.082711 | 0.082711 | 0.082711 | 0.0 | 14.20 Comm | 0.020712 | 0.020712 | 0.020712 | 0.0 | 3.56 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.10 Other | | 0.04931 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 192 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118186 -453.1618 -453.1618 -80.979663 -3.590087 -229.20772 -10.141183 -453.1618 0 118200 -453.16205 -453.16205 -61.7764 -69.110391 -72.847198 -43.371611 -453.16205 0 118300 -453.16228 -453.16228 -9.2520468 -10.127529 -10.662136 -6.9664755 -453.16228 0 118400 -453.16231 -453.16231 -10.170849 -13.661442 -9.5015218 -7.3495848 -453.16231 0 118500 -453.16232 -453.16232 4.5812654 5.4001451 5.7832326 2.5604186 -453.16232 0 118600 -453.16232 -453.16232 -1.7875703 -1.0459662 -0.28191874 -4.034826 -453.16232 0 118700 -453.16233 -453.16233 -1.3560647 -1.4206411 -2.0483159 -0.59923724 -453.16233 0 118800 -453.16233 -453.16233 0.44885281 0.001043787 1.1921025 0.15341218 -453.16233 0 118900 -453.16233 -453.16233 0.34071489 0.43217808 0.27532661 0.31463998 -453.16233 0 119000 -453.16233 -453.16233 0.080061669 0.077881597 0.095360626 0.066942783 -453.16233 0 119100 -453.16233 -453.16233 -0.025723602 -0.022511505 -0.030041664 -0.024617636 -453.16233 0 119103 -453.16233 -453.16233 0.030224223 0.020627161 0.04191716 0.028128348 -453.16233 0 Loop time of 1.01988 on 1 procs for 917 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 = -453.161797868 -453.162334854 -453.162334854 Force two-norm initial, final = 0.253624 5.81645e-05 Force max component initial, final = 0.243355 4.4504e-05 Final line search alpha, max atom move = 1 4.4504e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6937 | 0.6937 | 0.6937 | 0.0 | 68.02 Neigh | 0.19827 | 0.19827 | 0.19827 | 0.0 | 19.44 Comm | 0.039802 | 0.039802 | 0.039802 | 0.0 | 3.90 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.10 Other | | 0.0869 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 430 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119103 -453.15755 -453.15755 261.62786 284.53972 -149.00358 649.34743 -453.15755 0 119200 -453.15922 -453.15922 111.95533 -61.310746 47.622485 349.55425 -453.15922 0 119300 -453.15966 -453.15966 24.821012 11.268249 24.019935 39.174852 -453.15966 0 119400 -453.15975 -453.15975 21.396339 30.521367 30.580134 3.0875166 -453.15975 0 119500 -453.15976 -453.15976 -4.4674068 -10.576864 -10.592292 7.7669353 -453.15976 0 119600 -453.15977 -453.15977 16.689719 21.799573 21.833619 6.4359657 -453.15977 0 119700 -453.1598 -453.1598 1.1963886 1.9245057 1.9227324 -0.25807224 -453.1598 0 119800 -453.15981 -453.15981 1.134592 0.71994316 0.76397742 1.9198553 -453.15981 0 119900 -453.15981 -453.15981 -3.1417206 -2.9864957 -6.5682245 0.12955852 -453.15981 0 120000 -453.15981 -453.15981 1.5306173 8.1043808 1.7864064 -5.2989352 -453.15981 0 120100 -453.15981 -453.15981 0.016689593 0.022199804 0.010733529 0.017135447 -453.15981 0 120200 -453.15981 -453.15981 -0.00014092023 -0.0044032359 0.00050776495 0.0034727103 -453.15981 0 120221 -453.15981 -453.15981 -2.2772161e-05 -6.8962248e-05 4.7977977e-05 -4.7332214e-05 -453.15981 0 Loop time of 1.29624 on 1 procs for 1118 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 = -453.15754534 -453.159812244 -453.159812244 Force two-norm initial, final = 0.772955 1.42582e-07 Force max component initial, final = 0.689358 7.3218e-08 Final line search alpha, max atom move = 1 7.3218e-08 Iterations, force evaluations = 1118 2259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79436 | 0.79436 | 0.79436 | 0.0 | 61.28 Neigh | 0.3302 | 0.3302 | 0.3302 | 0.0 | 25.47 Comm | 0.061918 | 0.061918 | 0.061918 | 0.0 | 4.78 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.09 Other | | 0.1084 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 757 Dangerous builds = 603 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120221 -453.16071 -453.16071 -161.64808 93.700728 -203.74713 -374.89783 -453.16071 0 120300 -453.16192 -453.16192 132.24115 99.456445 104.24526 193.02174 -453.16192 0 120400 -453.16209 -453.16209 56.974633 28.137097 76.993153 65.793648 -453.16209 0 120500 -453.16219 -453.16219 -13.692974 -7.4623932 -8.2402786 -25.37625 -453.16219 0 120600 -453.16233 -453.16233 -25.576921 -10.014942 -20.060866 -46.654957 -453.16233 0 120700 -453.16239 -453.16239 11.767228 11.503974 16.089871 7.7078381 -453.16239 0 120800 -453.16239 -453.16239 1.9463927 2.3106667 2.2067496 1.321762 -453.16239 0 120900 -453.16239 -453.16239 -1.0782714 2.7589698 2.2369346 -8.2307185 -453.16239 0 121000 -453.1624 -453.1624 0.65079691 0.99992502 0.9477454 0.0047202995 -453.1624 0 121100 -453.1624 -453.1624 0.37414722 0.59415782 0.7623847 -0.23410086 -453.1624 0 121200 -453.1624 -453.1624 0.26652994 0.11914048 0.49403108 0.18641825 -453.1624 0 121244 -453.1624 -453.1624 0.075294783 0.12672823 -0.012398856 0.11155497 -453.1624 0 Loop time of 1.12319 on 1 procs for 1023 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 = -453.160706727 -453.162397185 -453.162397185 Force two-norm initial, final = 0.467142 0.00018503 Force max component initial, final = 0.398083 0.000134502 Final line search alpha, max atom move = 1 0.000134502 Iterations, force evaluations = 1023 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72547 | 0.72547 | 0.72547 | 0.0 | 64.59 Neigh | 0.26449 | 0.26449 | 0.26449 | 0.0 | 23.55 Comm | 0.045083 | 0.045083 | 0.045083 | 0.0 | 4.01 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.09 Other | | 0.0869 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 629 Dangerous builds = 497 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121244 -453.16501 -453.16501 68.767987 343.14025 -155.82919 18.992896 -453.16501 0 121300 -453.16638 -453.16638 10.234872 16.420247 16.426128 -2.1417575 -453.16638 0 121400 -453.16661 -453.16661 33.771978 30.877043 39.607306 30.831584 -453.16661 0 121500 -453.16663 -453.16663 3.0702674 6.6076243 6.8540888 -4.2509109 -453.16663 0 121600 -453.16668 -453.16668 16.202673 16.293791 19.669763 12.644465 -453.16668 0 121700 -453.16669 -453.16669 8.2597779 30.053749 40.42632 -45.700735 -453.16669 0 121800 -453.1667 -453.1667 -18.253838 -30.945492 -9.0805816 -14.735439 -453.1667 0 121900 -453.1667 -453.1667 -0.01673816 -0.015347824 -0.13113329 0.096266637 -453.1667 0 122000 -453.1667 -453.1667 -0.0019032148 -0.0046431641 -0.012448786 0.011382305 -453.1667 0 122100 -453.1667 -453.1667 0.010550054 0.010123471 0.007768974 0.013757718 -453.1667 0 122200 -453.1667 -453.1667 0.039903678 0.053712111 0.035678693 0.030320229 -453.1667 0 122300 -453.1667 -453.1667 -0.0084411888 -0.008166588 -0.0081589514 -0.0089980271 -453.1667 0 122400 -453.1667 -453.1667 -6.8977071e-06 4.8884749e-05 -5.5598718e-05 -1.3979152e-05 -453.1667 0 122500 -453.1667 -453.1667 -2.2782512e-06 -1.9443222e-05 -1.5624602e-05 2.8233071e-05 -453.1667 0 122600 -453.1667 -453.1667 -7.7110998e-09 -3.4639936e-08 6.375027e-08 -5.2243633e-08 -453.1667 0 122700 -453.1667 -453.1667 -2.8574688e-08 -2.3911229e-07 1.0361321e-08 1.4302691e-07 -453.1667 0 122800 -453.1667 -453.1667 9.5343321e-10 1.2146495e-09 4.2003562e-09 -2.5547061e-09 -453.1667 0 Loop time of 1.40851 on 1 procs for 1556 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 = -453.165010947 -453.166698772 -453.166698772 Force two-norm initial, final = 0.412814 9.22993e-12 Force max component initial, final = 0.364288 4.46075e-12 Final line search alpha, max atom move = 1 4.46075e-12 Iterations, force evaluations = 1556 3176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0254 | 1.0254 | 1.0254 | 0.0 | 72.80 Neigh | 0.21166 | 0.21166 | 0.21166 | 0.0 | 15.03 Comm | 0.050877 | 0.050877 | 0.050877 | 0.0 | 3.61 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Modify | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.10 Other | | 0.1188 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 490 Dangerous builds = 387 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122800 -453.15253 -453.15253 -57.935533 239.72075 -125.05499 -288.47236 -453.15253 0 122900 -453.15297 -453.15297 2.5027125 0.96373695 1.0485238 5.4958767 -453.15297 0 123000 -453.15298 -453.15298 -6.6180922 -2.4642054 -2.9592812 -14.43079 -453.15298 0 123100 -453.15299 -453.15299 -0.52174767 -0.83908204 -0.83198175 0.1058208 -453.15299 0 123200 -453.15299 -453.15299 -0.41120691 -0.54126576 -0.26562463 -0.42673032 -453.15299 0 123300 -453.15299 -453.15299 -0.029858209 -0.034605402 -0.0174406 -0.037528625 -453.15299 0 123400 -453.15299 -453.15299 -0.0015532284 -0.0010741875 -0.0018942905 -0.0016912072 -453.15299 0 123500 -453.15299 -453.15299 -0.00015040364 -0.00016897534 -0.00011486214 -0.00016737344 -453.15299 0 123600 -453.15299 -453.15299 2.4237084e-07 -2.0689665e-07 2.760517e-07 6.5795746e-07 -453.15299 0 123700 -453.15299 -453.15299 -4.0854307e-09 6.0553396e-09 -3.6051857e-09 -1.4706446e-08 -453.15299 0 123753 -453.15299 -453.15299 -6.8539098e-09 1.6328069e-08 -2.7343248e-09 -3.4155474e-08 -453.15299 0 Loop time of 1.02681 on 1 procs for 953 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 = -453.152526356 -453.152985928 -453.152985928 Force two-norm initial, final = 0.429534 4.41541e-11 Force max component initial, final = 0.306284 3.62703e-11 Final line search alpha, max atom move = 1 3.62703e-11 Iterations, force evaluations = 953 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8114 | 0.8114 | 0.8114 | 0.0 | 79.02 Neigh | 0.082891 | 0.082891 | 0.082891 | 0.0 | 8.07 Comm | 0.042737 | 0.042737 | 0.042737 | 0.0 | 4.16 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.11 Other | | 0.08846 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 177 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123753 -453.11465 -453.11465 162.52666 340.25239 -46.281829 193.60941 -453.11465 0 123800 -453.11602 -453.11602 -82.104603 -62.248387 -76.153508 -107.91191 -453.11602 0 123900 -453.11608 -453.11608 19.778451 20.611831 20.77965 17.943872 -453.11608 0 124000 -453.11608 -453.11608 -2.898118 -2.9487782 -3.9694083 -1.7761673 -453.11608 0 124100 -453.11608 -453.11608 -8.8628376 -3.335072 -6.951147 -16.302294 -453.11608 0 124200 -453.11608 -453.11608 0.39040296 0.15348077 0.3102397 0.7074884 -453.11608 0 124300 -453.11608 -453.11608 -0.29305324 0.39349852 -0.85391499 -0.41874325 -453.11608 0 124400 -453.11609 -453.11609 3.9748705 -1.8732188 4.4420015 9.3558289 -453.11609 0 124500 -453.11609 -453.11609 -0.27254303 -0.2798523 -0.36238514 -0.17539167 -453.11609 0 124600 -453.11609 -453.11609 -3.3460663 -4.3804066 -2.6464676 -3.0113247 -453.11609 0 124700 -453.11609 -453.11609 -0.24134491 -0.28706778 -0.17324454 -0.26372241 -453.11609 0 124800 -453.11609 -453.11609 -0.0034094569 -0.0024605845 -0.0064194903 -0.001348296 -453.11609 0 124900 -453.11609 -453.11609 0.0019239766 0.0075626359 0.0010101658 -0.0028008718 -453.11609 0 125000 -453.11609 -453.11609 0.0007342308 0.00044890388 0.00093394471 0.00081984382 -453.11609 0 125100 -453.11609 -453.11609 0.00059860888 -0.0010692392 0.00090359727 0.0019614686 -453.11609 0 125200 -453.11609 -453.11609 -9.1470643e-05 -2.5015952e-05 -0.0012098731 0.00096047709 -453.11609 0 125300 -453.11609 -453.11609 -4.5269923e-06 -1.1982211e-05 3.8094794e-06 -5.4082452e-06 -453.11609 0 125400 -453.11609 -453.11609 1.3522352e-08 5.4625678e-07 1.7979979e-09 -5.0748772e-07 -453.11609 0 125500 -453.11609 -453.11609 2.2996425e-09 1.1407697e-08 -9.4121083e-09 4.9033383e-09 -453.11609 0 125509 -453.11609 -453.11609 -2.3874783e-09 -2.3249342e-10 -5.1322115e-09 -1.79773e-09 -453.11609 0 Loop time of 1.57345 on 1 procs for 1756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.114654783 -453.116086991 -453.116086991 Force two-norm initial, final = 0.448979 1.4655e-11 Force max component initial, final = 0.361257 5.45037e-12 Final line search alpha, max atom move = 1 5.45037e-12 Iterations, force evaluations = 1756 3526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.268 | 1.268 | 1.268 | 0.0 | 80.59 Neigh | 0.096339 | 0.096339 | 0.096339 | 0.0 | 6.12 Comm | 0.052677 | 0.052677 | 0.052677 | 0.0 | 3.35 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.02 Modify | 0.0019116 | 0.0019116 | 0.0019116 | 0.0 | 0.12 Other | | 0.1542 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 218 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125509 -453.05403 -453.05403 384.82416 318.2121 132.99568 703.26471 -453.05403 0 125600 -453.05768 -453.05768 -149.04605 -155.23098 -163.88724 -128.01993 -453.05768 0 125700 -453.0578 -453.0578 -3.3313359 2.394972 3.5941856 -15.983165 -453.0578 0 125800 -453.05783 -453.05783 -3.6998743 -3.9367926 -4.0687971 -3.0940333 -453.05783 0 125900 -453.05783 -453.05783 -0.66558681 -2.2672593 -4.072215 4.3427138 -453.05783 0 126000 -453.05783 -453.05783 -0.0060152632 0.28106588 0.054345264 -0.35345694 -453.05783 0 126100 -453.05783 -453.05783 0.22010595 0.68928403 -0.12979729 0.10083112 -453.05783 0 126200 -453.05783 -453.05783 0.0059818821 0.015351913 -0.0095186903 0.012112423 -453.05783 0 126300 -453.05783 -453.05783 5.9989988e-06 -0.0027908749 -0.00344816 0.006257032 -453.05783 0 126400 -453.05783 -453.05783 0.0040086438 0.0050034815 -0.00068232262 0.0077047724 -453.05783 0 126500 -453.05783 -453.05783 0.0009693557 0.0007077769 0.00058774753 0.0016125427 -453.05783 0 126600 -453.05783 -453.05783 0.00067827197 0.0010594166 0.00039420219 0.00058119717 -453.05783 0 126700 -453.05783 -453.05783 -7.0054376e-07 -3.5428271e-05 5.3474503e-07 3.2791894e-05 -453.05783 0 126800 -453.05783 -453.05783 -1.9354788e-07 1.4815401e-07 -7.2820105e-07 -5.9659368e-10 -453.05783 0 126882 -453.05783 -453.05783 -3.4747391e-08 -6.8135629e-08 4.8224688e-08 -8.4331231e-08 -453.05783 0 Loop time of 1.23361 on 1 procs for 1373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.054026557 -453.057833779 -453.057833779 Force two-norm initial, final = 0.864087 1.39194e-10 Force max component initial, final = 0.746758 8.95297e-11 Final line search alpha, max atom move = 1 8.95297e-11 Iterations, force evaluations = 1373 2746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94683 | 0.94683 | 0.94683 | 0.0 | 76.75 Neigh | 0.1284 | 0.1284 | 0.1284 | 0.0 | 10.41 Comm | 0.043061 | 0.043061 | 0.043061 | 0.0 | 3.49 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.11 Other | | 0.1137 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 285 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126882 -452.97877 -452.97877 499.82464 307.22478 244.41823 947.83089 -452.97877 0 126900 -452.98423 -452.98423 -166.01645 -188.34343 -171.89761 -137.8083 -452.98423 0 127000 -452.98545 -452.98545 9.1399929 -6.1714985 17.719416 15.872061 -452.98545 0 127100 -452.98559 -452.98559 17.92518 15.318063 39.035537 -0.57806095 -452.98559 0 127200 -452.98566 -452.98566 -1.6872754 -1.1079821 -1.2780953 -2.6757487 -452.98566 0 127300 -452.98566 -452.98566 0.043854779 0.26789247 0.45708341 -0.59341154 -452.98566 0 127400 -452.98566 -452.98566 0.4663438 0.27251981 0.59164381 0.53486779 -452.98566 0 127500 -452.98566 -452.98566 0.34655202 0.70861734 0.069866863 0.26117186 -452.98566 0 127600 -452.98566 -452.98566 -0.00074249332 0.00025370229 -0.0010931508 -0.0013880315 -452.98566 0 127700 -452.98566 -452.98566 -0.018691399 -0.015487402 -0.0021662308 -0.038420564 -452.98566 0 127702 -452.98566 -452.98566 -0.0062559423 -0.015144364 0.0044586931 -0.0080821557 -452.98566 0 Loop time of 0.78423 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.97877177 -452.985659643 -452.985659643 Force two-norm initial, final = 1.12513 2.01228e-05 Force max component initial, final = 1.00671 1.60957e-05 Final line search alpha, max atom move = 1 1.60957e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55951 | 0.55951 | 0.55951 | 0.0 | 71.35 Neigh | 0.12749 | 0.12749 | 0.12749 | 0.0 | 16.26 Comm | 0.029253 | 0.029253 | 0.029253 | 0.0 | 3.73 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.11 Other | | 0.06696 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 313 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127702 -452.90177 -452.90177 624.69067 557.04906 378.95388 938.06909 -452.90177 0 127800 -452.90958 -452.90958 12.984123 -5.9420007 16.895838 27.998533 -452.90958 0 127900 -452.90967 -452.90967 22.729789 30.380098 36.289566 1.5197021 -452.90967 0 128000 -452.90969 -452.90969 1.8844313 -0.74846391 -0.35267644 6.7544344 -452.90969 0 128100 -452.9097 -452.9097 -1.8160002 -8.322207 -4.675987 7.5501935 -452.9097 0 128200 -452.90971 -452.90971 3.062614 0.11106256 2.0778469 6.9989325 -452.90971 0 128300 -452.90971 -452.90971 0.9997586 1.1020809 1.2298038 0.66739112 -452.90971 0 128400 -452.90972 -452.90972 -0.68254422 1.0361823 0.93587766 -4.0196926 -452.90972 0 128500 -452.90972 -452.90972 1.8595325 0.51212614 2.2844438 2.7820277 -452.90972 0 128600 -452.90972 -452.90972 0.034947564 0.28270066 0.053916402 -0.23177437 -452.90972 0 128700 -452.90972 -452.90972 -0.09454056 -0.049558208 -0.12829979 -0.10576368 -452.90972 0 128800 -452.90972 -452.90972 -0.017564761 -0.027698839 -0.051425063 0.02642962 -452.90972 0 128900 -452.90972 -452.90972 -0.007480622 -0.0038274255 -0.011153837 -0.0074606035 -452.90972 0 128983 -452.90972 -452.90972 0.0043732921 0.014416328 -0.0080957982 0.0067993467 -452.90972 0 Loop time of 1.21747 on 1 procs for 1281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.901769756 -452.90971777 -452.90971777 Force two-norm initial, final = 1.26718 2.00828e-05 Force max component initial, final = 0.996707 1.53236e-05 Final line search alpha, max atom move = 1 1.53236e-05 Iterations, force evaluations = 1281 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8719 | 0.8719 | 0.8719 | 0.0 | 71.62 Neigh | 0.19454 | 0.19454 | 0.19454 | 0.0 | 15.98 Comm | 0.045588 | 0.045588 | 0.045588 | 0.0 | 3.74 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.11 Other | | 0.1039 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 462 Dangerous builds = 333 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128983 -452.82777 -452.82777 496.71372 370.76057 272.274 847.10658 -452.82777 0 129000 -452.83218 -452.83218 -36.082515 -71.244095 26.942713 -63.946164 -452.83218 0 129100 -452.83282 -452.83282 0.74837501 -0.38262335 -0.72142284 3.3491712 -452.83282 0 129200 -452.83284 -452.83284 -2.1205256 -3.0740756 0.68233224 -3.9698334 -452.83284 0 129300 -452.83284 -452.83284 1.3876295 1.6780197 2.9004504 -0.41558143 -452.83284 0 129400 -452.83284 -452.83284 2.3511373 0.3408239 5.0205436 1.6920444 -452.83284 0 129500 -452.83284 -452.83284 -0.0060485346 0.0068707507 0.0016411951 -0.02665755 -452.83284 0 129596 -452.83284 -452.83284 0.092519235 0.14161333 0.069400368 0.066544011 -452.83284 0 Loop time of 0.627385 on 1 procs for 613 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 = -452.827773347 -452.832842969 -452.832842969 Force two-norm initial, final = 1.06424 0.000187741 Force max component initial, final = 0.900377 0.000150563 Final line search alpha, max atom move = 1 0.000150563 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45982 | 0.45982 | 0.45982 | 0.0 | 73.29 Neigh | 0.086002 | 0.086002 | 0.086002 | 0.0 | 13.71 Comm | 0.022997 | 0.022997 | 0.022997 | 0.0 | 3.67 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.11 Other | | 0.05774 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 190 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129596 -452.75651 -452.75651 484.9104 285.3622 264.31608 905.05293 -452.75651 0 129600 -452.75701 -452.75701 -30.992603 -250.91956 -309.73163 467.67338 -452.75701 0 129700 -452.76122 -452.76122 10.947674 -2.3634463 15.732784 19.473685 -452.76122 0 129800 -452.76126 -452.76126 32.284437 51.874357 7.6721258 37.306829 -452.76126 0 129900 -452.76128 -452.76128 -0.79826249 -3.3170316 2.4885977 -1.5663535 -452.76128 0 130000 -452.76128 -452.76128 1.2106092 0.52631944 2.5162819 0.58922619 -452.76128 0 130100 -452.76128 -452.76128 0.016349986 -0.043471538 0.92394157 -0.83142007 -452.76128 0 130200 -452.76128 -452.76128 1.1143648 -1.8079171 -1.9439361 7.0949475 -452.76128 0 130300 -452.76128 -452.76128 0.00029262398 -0.012914373 -0.053668099 0.067460344 -452.76128 0 130358 -452.76128 -452.76128 -0.0003695495 -0.0035066555 0.0014662215 0.00093178549 -452.76128 0 Loop time of 0.83233 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.756507091 -452.761277642 -452.761277642 Force two-norm initial, final = 1.08305 5.49707e-06 Force max component initial, final = 0.962248 3.72961e-06 Final line search alpha, max atom move = 1 3.72961e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5998 | 0.5998 | 0.5998 | 0.0 | 72.06 Neigh | 0.12192 | 0.12192 | 0.12192 | 0.0 | 14.65 Comm | 0.031502 | 0.031502 | 0.031502 | 0.0 | 3.78 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.11 Other | | 0.07799 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 248 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130358 -452.68477 -452.68477 337.44687 65.204864 169.55634 777.57941 -452.68477 0 130400 -452.68799 -452.68799 46.105918 62.902393 75.420287 -0.0049263912 -452.68799 0 130500 -452.6882 -452.6882 3.3713241 1.8052486 2.1754752 6.1332483 -452.6882 0 130600 -452.68821 -452.68821 -0.43726525 1.57211 0.95877331 -3.842679 -452.68821 0 130700 -452.68821 -452.68821 0.93087751 1.0017465 -1.7393694 3.5302555 -452.68821 0 130800 -452.68821 -452.68821 -0.040888478 -0.17218866 0.02563974 0.023883481 -452.68821 0 130900 -452.68821 -452.68821 0.012827634 0.0075557093 0.008242082 0.02268511 -452.68821 0 131000 -452.68821 -452.68821 0.014703164 0.015943377 0.02439879 0.003767324 -452.68821 0 131100 -452.68821 -452.68821 -0.00386653 -0.0009969098 -0.0047346343 -0.0058680459 -452.68821 0 131200 -452.68821 -452.68821 -0.0021918829 -0.0017588557 -0.00313267 -0.001684123 -452.68821 0 131300 -452.68821 -452.68821 -0.00061604576 -0.00085154064 -0.00039236372 -0.00060423292 -452.68821 0 131400 -452.68821 -452.68821 -8.5274925e-05 -0.00053727372 0.00041928541 -0.00013783647 -452.68821 0 131500 -452.68821 -452.68821 -5.7970462e-08 8.2462728e-07 5.2620441e-07 -1.5247431e-06 -452.68821 0 131600 -452.68821 -452.68821 2.0343669e-08 2.5124417e-08 1.7801772e-08 1.8104819e-08 -452.68821 0 131680 -452.68821 -452.68821 -5.1420042e-09 -9.3784879e-09 -3.3797326e-09 -2.6677922e-09 -452.68821 0 Loop time of 1.28964 on 1 procs for 1322 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 = -452.684774256 -452.68821098 -452.68821098 Force two-norm initial, final = 0.880525 1.14581e-11 Force max component initial, final = 0.826943 9.97759e-12 Final line search alpha, max atom move = 1 9.97759e-12 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99276 | 0.99276 | 0.99276 | 0.0 | 76.98 Neigh | 0.12142 | 0.12142 | 0.12142 | 0.0 | 9.41 Comm | 0.046169 | 0.046169 | 0.046169 | 0.0 | 3.58 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.11 Other | | 0.1276 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 260 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131680 -452.61514 -452.61514 310.68627 51.175946 175.88469 704.99818 -452.61514 0 131700 -452.61754 -452.61754 -0.76949003 -132.58745 -62.940405 193.21938 -452.61754 0 131800 -452.61786 -452.61786 -53.248702 -62.346686 -33.308567 -64.090853 -452.61786 0 131900 -452.6179 -452.6179 0.46449468 -1.4872175 -2.0457139 4.9264154 -452.6179 0 132000 -452.6179 -452.6179 -1.0845378 -0.97769874 -2.5199159 0.24400128 -452.6179 0 132100 -452.61791 -452.61791 5.2665453 4.9140855 4.8667007 6.0188497 -452.61791 0 132200 -452.61791 -452.61791 -0.01634015 -0.0064106513 -0.054800105 0.012190305 -452.61791 0 132300 -452.61791 -452.61791 0.00099003161 9.299454e-05 -3.5890984e-05 0.0029129913 -452.61791 0 132400 -452.61791 -452.61791 7.602889e-07 -2.7571165e-05 2.7537248e-05 2.3147834e-06 -452.61791 0 132500 -452.61791 -452.61791 1.0022101e-06 1.1393103e-06 9.9396816e-07 8.7335184e-07 -452.61791 0 132600 -452.61791 -452.61791 2.3134155e-08 3.6788973e-08 2.0406637e-08 1.2206856e-08 -452.61791 0 132654 -452.61791 -452.61791 6.3645072e-09 -6.5983416e-09 1.2328055e-08 1.3363808e-08 -452.61791 0 Loop time of 0.964351 on 1 procs for 974 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 = -452.61514467 -452.617905998 -452.617905998 Force two-norm initial, final = 0.802232 2.36404e-11 Force max component initial, final = 0.749905 1.42133e-11 Final line search alpha, max atom move = 1 1.42133e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72867 | 0.72867 | 0.72867 | 0.0 | 75.56 Neigh | 0.105 | 0.105 | 0.105 | 0.0 | 10.89 Comm | 0.03534 | 0.03534 | 0.03534 | 0.0 | 3.66 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.11 Other | | 0.09404 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 216 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132654 -452.55141 -452.55141 296.05398 47.612977 216.1456 624.40336 -452.55141 0 132700 -452.55346 -452.55346 14.762438 17.900982 17.138851 9.2474813 -452.55346 0 132800 -452.55355 -452.55355 4.9951595 7.1860507 6.3053053 1.4941223 -452.55355 0 132900 -452.55356 -452.55356 0.90391187 1.4801375 1.9395896 -0.70799145 -452.55356 0 133000 -452.55356 -452.55356 0.7687191 1.1853218 0.0562323 1.0646032 -452.55356 0 133100 -452.55356 -452.55356 0.68468301 1.8350101 0.3771953 -0.15815638 -452.55356 0 133200 -452.55356 -452.55356 -0.014546486 -0.03559788 -0.024899264 0.016857685 -452.55356 0 133300 -452.55356 -452.55356 -0.00041980714 0.0049053582 -0.0047999955 -0.0013647841 -452.55356 0 133371 -452.55356 -452.55356 0.0027086548 0.0027238312 0.0026238142 0.002778319 -452.55356 0 Loop time of 0.689224 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.551412507 -452.553555851 -452.553555851 Force two-norm initial, final = 0.727823 5.48495e-06 Force max component initial, final = 0.664302 2.95563e-06 Final line search alpha, max atom move = 1 2.95563e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53794 | 0.53794 | 0.53794 | 0.0 | 78.05 Neigh | 0.056394 | 0.056394 | 0.056394 | 0.0 | 8.18 Comm | 0.024428 | 0.024428 | 0.024428 | 0.0 | 3.54 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.11 Other | | 0.06953 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133371 -452.49656 -452.49656 321.73998 70.704317 334.46756 560.04807 -452.49656 0 133400 -452.49819 -452.49819 78.315785 82.760309 116.78159 35.405458 -452.49819 0 133500 -452.49832 -452.49832 -3.6533212 -3.811531 -3.6039082 -3.5445242 -452.49832 0 133600 -452.49833 -452.49833 -1.8061995 -1.9967321 2.6033877 -6.0252542 -452.49833 0 133700 -452.49833 -452.49833 2.9428444 5.9874473 1.7719825 1.0691036 -452.49833 0 133800 -452.49833 -452.49833 -0.015652114 -0.27202972 -0.4366801 0.66175348 -452.49833 0 133900 -452.49833 -452.49833 0.33698576 2.4200099 -0.56045099 -0.84860159 -452.49833 0 134000 -452.49833 -452.49833 0.0039781143 -0.11137431 -0.047910248 0.1712189 -452.49833 0 134100 -452.49833 -452.49833 -0.0082281087 -0.01954967 -0.015332531 0.010197875 -452.49833 0 134116 -452.49833 -452.49833 -0.0051397815 -0.0029354451 -0.02707197 0.01458807 -452.49833 0 Loop time of 0.727004 on 1 procs for 745 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 = -452.496562822 -452.498334831 -452.498334831 Force two-norm initial, final = 0.716632 3.87175e-05 Force max component initial, final = 0.595945 2.88077e-05 Final line search alpha, max atom move = 1 2.88077e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56249 | 0.56249 | 0.56249 | 0.0 | 77.37 Neigh | 0.066045 | 0.066045 | 0.066045 | 0.0 | 9.08 Comm | 0.025597 | 0.025597 | 0.025597 | 0.0 | 3.52 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.12 Other | | 0.07184 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134116 -452.45274 -452.45274 212.46476 50.773432 185.96121 400.65963 -452.45274 0 134200 -452.45368 -452.45368 -0.89026986 -2.7760713 -0.66598696 0.77124872 -452.45368 0 134300 -452.4537 -452.4537 8.6390447 7.8645777 5.9481325 12.104424 -452.4537 0 134400 -452.45371 -452.45371 -1.0406775 -0.41682806 -3.1069178 0.40171347 -452.45371 0 134500 -452.45371 -452.45371 2.0941342 1.398232 3.5999164 1.2842542 -452.45371 0 134600 -452.45371 -452.45371 -0.06009013 -0.087804429 -0.059237293 -0.033228669 -452.45371 0 134700 -452.45371 -452.45371 0.055470114 0.062809994 0.030770637 0.072829712 -452.45371 0 134800 -452.45371 -452.45371 0.033419231 0.020081671 0.043021665 0.037154358 -452.45371 0 134841 -452.45371 -452.45371 -0.012741156 -0.00043724056 -0.046291801 0.0085055738 -452.45371 0 Loop time of 0.723079 on 1 procs for 725 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 = -452.452742432 -452.453706367 -452.453706367 Force two-norm initial, final = 0.487849 5.83553e-05 Force max component initial, final = 0.426429 4.92715e-05 Final line search alpha, max atom move = 1 4.92715e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55123 | 0.55123 | 0.55123 | 0.0 | 76.23 Neigh | 0.073335 | 0.073335 | 0.073335 | 0.0 | 10.14 Comm | 0.026042 | 0.026042 | 0.026042 | 0.0 | 3.60 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.12 Other | | 0.07147 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 160 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134841 -452.41762 -452.41762 171.37501 140.39115 84.369307 289.36458 -452.41762 0 134900 -452.41811 -452.41811 -17.396363 -15.451522 -11.551034 -25.186534 -452.41811 0 135000 -452.41812 -452.41812 -0.75476554 2.0015617 -1.495868 -2.7699904 -452.41812 0 135100 -452.41813 -452.41813 0.13984637 0.95028678 0.098796487 -0.62954415 -452.41813 0 135200 -452.41813 -452.41813 -0.06272351 -0.35278284 -0.18691581 0.35152812 -452.41813 0 135300 -452.41813 -452.41813 -0.0053563964 0.01501973 0.030430338 -0.061519257 -452.41813 0 135400 -452.41813 -452.41813 -0.021376479 -0.020017164 -0.017593966 -0.026518308 -452.41813 0 135500 -452.41813 -452.41813 -0.0052061237 -0.0077429832 -0.0063003519 -0.001575036 -452.41813 0 135600 -452.41813 -452.41813 -0.00023134626 -3.5533987e-05 -0.00034735992 -0.00031114488 -452.41813 0 135700 -452.41813 -452.41813 -9.9126023e-08 5.5635295e-08 -4.1631377e-08 -3.1138199e-07 -452.41813 0 135792 -452.41813 -452.41813 5.4434389e-09 2.0675535e-08 -3.1149808e-09 -1.2302371e-09 -452.41813 0 Loop time of 0.902116 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.417620545 -452.41812771 -452.41812771 Force two-norm initial, final = 0.364235 2.25647e-11 Force max component initial, final = 0.308019 2.20099e-11 Final line search alpha, max atom move = 1 2.20099e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71145 | 0.71145 | 0.71145 | 0.0 | 78.86 Neigh | 0.065373 | 0.065373 | 0.065373 | 0.0 | 7.25 Comm | 0.03187 | 0.03187 | 0.03187 | 0.0 | 3.53 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.12 Other | | 0.09217 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 137 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135792 -452.39731 -452.39731 339.7046 684.73255 12.940511 321.44073 -452.39731 0 135800 -452.39801 -452.39801 -159.03586 -145.68153 -155.37857 -176.04749 -452.39801 0 135900 -452.39821 -452.39821 -2.054985 -8.5937206 -1.6366336 4.0653991 -452.39821 0 136000 -452.39822 -452.39822 -1.3696955 -1.6252315 -3.1256209 0.641766 -452.39822 0 136100 -452.39822 -452.39822 0.23189652 -0.037593705 -0.18348901 0.91677227 -452.39822 0 136200 -452.39822 -452.39822 -0.87937358 -6.1991887 2.0151764 1.5458916 -452.39822 0 136300 -452.39822 -452.39822 0.024400878 0.01516889 0.016919943 0.041113801 -452.39822 0 136349 -452.39822 -452.39822 -0.026331731 -0.048202571 0.012355027 -0.04314765 -452.39822 0 Loop time of 0.54914 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.397310843 -452.398220901 -452.398220901 Force two-norm initial, final = 0.811358 8.10188e-05 Force max component initial, final = 0.728954 5.13008e-05 Final line search alpha, max atom move = 1 5.13008e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41203 | 0.41203 | 0.41203 | 0.0 | 75.03 Neigh | 0.063215 | 0.063215 | 0.063215 | 0.0 | 11.51 Comm | 0.02021 | 0.02021 | 0.02021 | 0.0 | 3.68 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.12 Other | | 0.05292 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 136 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136349 -452.39713 -452.39713 -50.576123 -68.706345 -56.011124 -27.010899 -452.39713 0 136400 -452.39714 -452.39714 -0.85320756 -1.4830167 -0.32336902 -0.753237 -452.39714 0 136500 -452.39714 -452.39714 -0.33731305 0.18830565 -0.59524671 -0.60499808 -452.39714 0 136600 -452.39714 -452.39714 0.027917778 0.21480394 -0.063024886 -0.068025719 -452.39714 0 136700 -452.39714 -452.39714 0.0094548427 0.0099870379 0.011813793 0.0065636969 -452.39714 0 136800 -452.39714 -452.39714 0.013979122 0.015480769 0.0061171213 0.020339477 -452.39714 0 136900 -452.39714 -452.39714 0.0076808689 0.016621965 -4.3179665e-06 0.0064249599 -452.39714 0 137000 -452.39714 -452.39714 0.0026286989 -0.0063865295 0.015505913 -0.0012332867 -452.39714 0 137100 -452.39714 -452.39714 -3.0728694e-05 -0.00010797603 0.00012797871 -0.00011218876 -452.39714 0 137200 -452.39714 -452.39714 -1.8763249e-05 -0.0001330926 4.0273746e-06 7.2775479e-05 -452.39714 0 137300 -452.39714 -452.39714 -1.2447492e-06 -1.0524613e-06 -4.380689e-07 -2.2437175e-06 -452.39714 0 137400 -452.39714 -452.39714 1.9579361e-07 1.085662e-07 2.5847033e-07 2.203443e-07 -452.39714 0 137425 -452.39714 -452.39714 -1.7376673e-07 -2.145986e-07 -1.1331168e-07 -1.9338993e-07 -452.39714 0 Loop time of 0.961122 on 1 procs for 1076 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 = -452.397131322 -452.397138931 -452.397138931 Force two-norm initial, final = 0.0991251 3.44225e-10 Force max component initial, final = 0.0731599 2.28508e-10 Final line search alpha, max atom move = 1 2.28508e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81344 | 0.81344 | 0.81344 | 0.0 | 84.63 Neigh | 0.0099611 | 0.0099611 | 0.0099611 | 0.0 | 1.04 Comm | 0.031187 | 0.031187 | 0.031187 | 0.0 | 3.24 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.14 Other | | 0.105 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137425 -452.41294 -452.41294 -370.47245 -653.65993 -130.40088 -327.35653 -452.41294 0 137500 -452.41361 -452.41361 -7.0147217 1.481418 4.0580487 -26.583632 -452.41361 0 137600 -452.41363 -452.41363 -0.6542339 0.62183906 -1.0318865 -1.5526543 -452.41363 0 137700 -452.41363 -452.41363 -0.13538652 -0.071546033 0.45927401 -0.79388754 -452.41363 0 137800 -452.41363 -452.41363 0.012830923 0.057243339 -0.16868593 0.14993536 -452.41363 0 137900 -452.41363 -452.41363 0.040905527 -0.013911056 0.081128016 0.055499621 -452.41363 0 138000 -452.41363 -452.41363 0.0097712777 0.022144254 9.3921831e-05 0.0070756575 -452.41363 0 138100 -452.41363 -452.41363 0.0018784429 -0.00089689488 0.0039227536 0.0026094699 -452.41363 0 138200 -452.41363 -452.41363 5.3599403e-08 -7.9933962e-07 7.0209708e-07 2.5804074e-07 -452.41363 0 138300 -452.41363 -452.41363 5.9565374e-08 1.7759522e-07 -2.0857501e-07 2.0967591e-07 -452.41363 0 138400 -452.41363 -452.41363 8.1173255e-09 -6.0939205e-09 1.6928939e-08 1.3516958e-08 -452.41363 0 138412 -452.41363 -452.41363 7.22894e-09 1.3114128e-08 6.4528204e-09 2.1198716e-09 -452.41363 0 Loop time of 0.935168 on 1 procs for 987 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 = -452.412942788 -452.413625707 -452.413625707 Force two-norm initial, final = 0.796364 1.91138e-11 Force max component initial, final = 0.69601 1.39671e-11 Final line search alpha, max atom move = 1 1.39671e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7436 | 0.7436 | 0.7436 | 0.0 | 79.51 Neigh | 0.060196 | 0.060196 | 0.060196 | 0.0 | 6.44 Comm | 0.032554 | 0.032554 | 0.032554 | 0.0 | 3.48 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.13 Other | | 0.09739 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 126 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138412 -452.44703 -452.44703 -230.76244 -195.20685 -184.04316 -313.03731 -452.44703 0 138500 -452.44757 -452.44757 -29.662406 -22.99062 -17.274693 -48.721906 -452.44757 0 138600 -452.44759 -452.44759 2.5191613 2.7988105 5.7171483 -0.95847494 -452.44759 0 138700 -452.44759 -452.44759 -0.017886302 0.018868649 0.032489302 -0.10501686 -452.44759 0 138800 -452.44759 -452.44759 0.050631818 -0.068113257 -0.16131279 0.3813215 -452.44759 0 138900 -452.44759 -452.44759 0.002639839 0.0053588212 -0.003192015 0.0057527108 -452.44759 0 138979 -452.44759 -452.44759 -0.0001964337 -0.00072790728 -0.0015610383 0.0016996444 -452.44759 0 Loop time of 0.580736 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 = -452.447027559 -452.447588364 -452.447588364 Force two-norm initial, final = 0.448069 2.92251e-06 Force max component initial, final = 0.333258 1.80931e-06 Final line search alpha, max atom move = 1 1.80931e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41742 | 0.41742 | 0.41742 | 0.0 | 71.88 Neigh | 0.085973 | 0.085973 | 0.085973 | 0.0 | 14.80 Comm | 0.022197 | 0.022197 | 0.022197 | 0.0 | 3.82 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.11 Other | | 0.05435 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 190 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138979 -452.48915 -452.48915 -121.09871 -2.9510926 -41.386399 -318.95863 -452.48915 0 139000 -452.48961 -452.48961 43.305616 77.299253 77.709793 -25.092197 -452.48961 0 139100 -452.48973 -452.48973 8.3442084 9.3892665 2.1359458 13.507413 -452.48973 0 139200 -452.48973 -452.48973 0.80842391 2.5557746 1.2877259 -1.4182287 -452.48973 0 139300 -452.48974 -452.48974 -0.31931955 -0.51714551 -0.42423342 -0.016579733 -452.48974 0 139400 -452.48974 -452.48974 2.1618058 1.6693009 0.30214753 4.5139689 -452.48974 0 139500 -452.48974 -452.48974 -0.022500141 0.0032275946 -0.023200024 -0.047527993 -452.48974 0 139600 -452.48974 -452.48974 -0.00087796639 -0.0056151707 -0.00051765461 0.0034989261 -452.48974 0 139636 -452.48974 -452.48974 -0.00032590754 -0.0020956861 0.0005317259 0.00058623756 -452.48974 0 Loop time of 0.645717 on 1 procs for 657 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 = -452.489149997 -452.489736264 -452.489736264 Force two-norm initial, final = 0.353934 4.12696e-06 Force max component initial, final = 0.339515 2.23037e-06 Final line search alpha, max atom move = 1 2.23037e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47758 | 0.47758 | 0.47758 | 0.0 | 73.96 Neigh | 0.081604 | 0.081604 | 0.081604 | 0.0 | 12.64 Comm | 0.023851 | 0.023851 | 0.023851 | 0.0 | 3.69 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.12 Other | | 0.06179 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 178 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139636 -452.54137 -452.54137 -342.85925 -73.937105 -412.02604 -542.6146 -452.54137 0 139700 -452.54302 -452.54302 4.72573 7.6329939 8.0194205 -1.4752246 -452.54302 0 139800 -452.54311 -452.54311 41.513112 56.623298 28.188283 39.727755 -452.54311 0 139900 -452.54311 -452.54311 -0.54517574 -1.1991043 -1.391402 0.954979 -452.54311 0 140000 -452.54311 -452.54311 -0.01577459 -0.010546199 -0.037914207 0.0011366346 -452.54311 0 140008 -452.54311 -452.54311 -0.051476552 -0.014538129 -0.053374054 -0.086517472 -452.54311 0 Loop time of 0.395868 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.541373715 -452.543110001 -452.543110001 Force two-norm initial, final = 0.745753 0.00012085 Force max component initial, final = 0.57753 9.20814e-05 Final line search alpha, max atom move = 1 9.20814e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26003 | 0.26003 | 0.26003 | 0.0 | 65.69 Neigh | 0.085948 | 0.085948 | 0.085948 | 0.0 | 21.71 Comm | 0.016071 | 0.016071 | 0.016071 | 0.0 | 4.06 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.10 Other | | 0.03334 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 200 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140008 -452.60398 -452.60398 -294.27782 -42.004214 -259.74562 -581.08362 -452.60398 0 140100 -452.60591 -452.60591 -10.681049 -13.798002 -17.484579 -0.76056575 -452.60591 0 140200 -452.60595 -452.60595 -6.1782991 -7.8410535 -11.375477 0.68163353 -452.60595 0 140300 -452.60597 -452.60597 1.8250997 0.0073559027 -1.1060348 6.5739779 -452.60597 0 140400 -452.60597 -452.60597 -0.30244174 0.024839013 -0.59470516 -0.33745906 -452.60597 0 140500 -452.60597 -452.60597 0.14677654 0.0088424025 0.19216941 0.2393178 -452.60597 0 140600 -452.60597 -452.60597 0.025050686 0.20244989 -0.078893584 -0.048404246 -452.60597 0 140700 -452.60597 -452.60597 -0.041684581 0.0098210566 -0.038028287 -0.096846513 -452.60597 0 140800 -452.60597 -452.60597 -7.8250228e-05 -0.00037608002 -0.0020316269 0.0021729562 -452.60597 0 140900 -452.60597 -452.60597 -4.4401702e-06 1.6110943e-05 2.677663e-05 -5.6208084e-05 -452.60597 0 141000 -452.60597 -452.60597 1.8114019e-07 7.7052908e-07 -1.5769049e-06 1.3497963e-06 -452.60597 0 141100 -452.60597 -452.60597 -2.8354462e-07 -9.2609388e-08 -4.1723153e-07 -3.4079293e-07 -452.60597 0 141200 -452.60597 -452.60597 1.771728e-08 -2.6718259e-08 1.7414774e-09 7.8128621e-08 -452.60597 0 141221 -452.60597 -452.60597 -4.1832532e-08 -4.6327914e-08 -3.880648e-08 -4.0363202e-08 -452.60597 0 Loop time of 1.24151 on 1 procs for 1213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.603975262 -452.605970151 -452.605970151 Force two-norm initial, final = 0.699428 8.14227e-11 Force max component initial, final = 0.618343 4.92807e-11 Final line search alpha, max atom move = 1 4.92807e-11 Iterations, force evaluations = 1213 2457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91746 | 0.91746 | 0.91746 | 0.0 | 73.90 Neigh | 0.15618 | 0.15618 | 0.15618 | 0.0 | 12.58 Comm | 0.046205 | 0.046205 | 0.046205 | 0.0 | 3.72 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.04 Modify | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.12 Other | | 0.1197 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 355 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141221 -452.6724 -452.6724 -143.24559 58.657628 -202.25298 -286.1414 -452.6724 0 141300 -452.67409 -452.67409 -10.011921 0.4312332 1.3561701 -31.823167 -452.67409 0 141400 -452.67415 -452.67415 4.7494669 8.109076 8.6336413 -2.4943167 -452.67415 0 141500 -452.67416 -452.67416 0.76397182 0.41172084 -2.2276203 4.1078149 -452.67416 0 141600 -452.67416 -452.67416 0.73221254 0.46540914 1.6123017 0.1189268 -452.67416 0 141700 -452.67416 -452.67416 -0.98740399 -0.59545256 0.10815859 -2.474918 -452.67416 0 141800 -452.67416 -452.67416 0.25633072 0.21209398 0.58089647 -0.023998298 -452.67416 0 141900 -452.67416 -452.67416 -0.051170856 -0.089377349 0.10070553 -0.16484075 -452.67416 0 142000 -452.67416 -452.67416 -0.0064428624 -0.018074088 -0.04434737 0.04309287 -452.67416 0 142100 -452.67416 -452.67416 0.037381704 0.063678863 0.05745759 -0.008991343 -452.67416 0 142200 -452.67416 -452.67416 -0.00029925125 -0.00015212521 -2.8571264e-05 -0.00071705727 -452.67416 0 142234 -452.67416 -452.67416 -7.7229288e-05 0.00021847901 0.00027590358 -0.00072607044 -452.67416 0 Loop time of 1.02552 on 1 procs for 1013 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 = -452.672402628 -452.674161409 -452.674161409 Force two-norm initial, final = 0.413933 1.46148e-06 Force max component initial, final = 0.304432 7.7252e-07 Final line search alpha, max atom move = 1 7.7252e-07 Iterations, force evaluations = 1013 2033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.772 | 0.772 | 0.772 | 0.0 | 75.28 Neigh | 0.11214 | 0.11214 | 0.11214 | 0.0 | 10.93 Comm | 0.037714 | 0.037714 | 0.037714 | 0.0 | 3.68 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.12 Other | | 0.1023 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 236 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142234 -452.74317 -452.74317 -621.60701 -258.17762 -185.69519 -1420.9482 -452.74317 0 142300 -452.75325 -452.75325 -20.844477 -5.7503993 49.550411 -106.33344 -452.75325 0 142400 -452.75385 -452.75385 -67.039971 -69.199265 -91.982525 -39.938124 -452.75385 0 142500 -452.7539 -452.7539 0.53735043 -0.8125467 -1.8019765 4.2265745 -452.7539 0 142600 -452.75391 -452.75391 8.7560822 9.1934986 7.3416222 9.7331259 -452.75391 0 142700 -452.75392 -452.75392 0.24340794 0.98693644 1.4258816 -1.6825942 -452.75392 0 142800 -452.75392 -452.75392 -0.09672565 -0.031304995 0.33827128 -0.59714324 -452.75392 0 142900 -452.75392 -452.75392 -0.26306996 -0.28712655 -0.5405989 0.038515576 -452.75392 0 143000 -452.75392 -452.75392 -0.12573643 -0.045297702 -0.12981692 -0.20209466 -452.75392 0 143100 -452.75392 -452.75392 -0.042350833 0.02535058 -0.1365301 -0.015872974 -452.75392 0 143200 -452.75392 -452.75392 -0.063746728 -0.067057678 -0.14445168 0.020269176 -452.75392 0 143212 -452.75392 -452.75392 -0.0051828912 -0.0052513062 -0.0082567989 -0.0020405686 -452.75392 0 Loop time of 1.05193 on 1 procs for 978 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 = -452.74316904 -452.753916337 -452.753916337 Force two-norm initial, final = 1.57347 1.40055e-05 Force max component initial, final = 1.51158 8.77596e-06 Final line search alpha, max atom move = 1 8.77596e-06 Iterations, force evaluations = 978 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75399 | 0.75399 | 0.75399 | 0.0 | 71.68 Neigh | 0.15588 | 0.15588 | 0.15588 | 0.0 | 14.82 Comm | 0.039974 | 0.039974 | 0.039974 | 0.0 | 3.80 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.12 Other | | 0.1006 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 330 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143212 -452.84216 -452.84216 -453.16794 -120.47019 -187.33853 -1051.6951 -452.84216 0 143300 -452.84831 -452.84831 4.0537895 7.911772 9.0568936 -4.807297 -452.84831 0 143400 -452.84844 -452.84844 17.496356 22.083827 21.967643 8.4375965 -452.84844 0 143500 -452.84845 -452.84845 0.69494583 -0.059615012 0.31977545 1.8246771 -452.84845 0 143600 -452.84845 -452.84845 -0.29680624 0.1778746 0.15237042 -1.2206638 -452.84845 0 143700 -452.84845 -452.84845 -1.2364899 -0.81760592 -0.82731249 -2.0645512 -452.84845 0 143800 -452.84845 -452.84845 0.054723412 0.019442308 0.038265245 0.10646268 -452.84845 0 143900 -452.84845 -452.84845 0.042555626 0.082958296 -0.0080248856 0.052733467 -452.84845 0 144000 -452.84845 -452.84845 0.0036718756 0.0045796935 -0.0012043129 0.0076402461 -452.84845 0 144100 -452.84845 -452.84845 0.0011612578 0.0013055336 0.0021509823 2.7257405e-05 -452.84845 0 144200 -452.84845 -452.84845 0.00060348057 -0.00046099714 0.00049449198 0.0017769469 -452.84845 0 144300 -452.84845 -452.84845 0.00033319379 5.4618669e-05 0.00061773955 0.00032722316 -452.84845 0 144392 -452.84845 -452.84845 -7.4113001e-07 -9.7284268e-07 -8.7897607e-07 -3.7157129e-07 -452.84845 0 Loop time of 1.11542 on 1 procs for 1180 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 = -452.8421601 -452.848451894 -452.848451894 Force two-norm initial, final = 1.17398 1.1734e-08 Force max component initial, final = 1.1182 3.56015e-09 Final line search alpha, max atom move = 1 3.56015e-09 Iterations, force evaluations = 1180 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82496 | 0.82496 | 0.82496 | 0.0 | 73.96 Neigh | 0.1433 | 0.1433 | 0.1433 | 0.0 | 12.85 Comm | 0.04125 | 0.04125 | 0.04125 | 0.0 | 3.70 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.12 Other | | 0.1044 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 306 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144392 -452.94732 -452.94732 -453.81573 -210.38671 -241.51891 -909.54156 -452.94732 0 144400 -452.9511 -452.9511 -714.09063 -779.45661 -760.57432 -602.24094 -452.9511 0 144500 -452.95263 -452.95263 21.623067 0.62738558 -8.0505348 72.29235 -452.95263 0 144600 -452.95285 -452.95285 -3.1582327 -3.2388781 -3.0484962 -3.1873238 -452.95285 0 144700 -452.95286 -452.95286 3.270441 -6.4226179 10.74163 5.4923107 -452.95286 0 144800 -452.95286 -452.95286 0.54691147 0.52131132 0.55960128 0.55982182 -452.95286 0 144900 -452.95286 -452.95286 -0.0056452624 0.88340669 0.083266546 -0.98360902 -452.95286 0 145000 -452.95286 -452.95286 -0.04021376 -0.1973661 -0.28966981 0.36639464 -452.95286 0 145100 -452.95286 -452.95286 0.13773639 0.19592375 0.093978364 0.12330706 -452.95286 0 145102 -452.95286 -452.95286 -0.0017969761 -0.0036900076 0.001169154 -0.0028700747 -452.95286 0 Loop time of 0.726801 on 1 procs for 710 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 = -452.947317052 -452.952864606 -452.952864606 Force two-norm initial, final = 1.06329 1.73521e-05 Force max component initial, final = 0.96674 4.23265e-06 Final line search alpha, max atom move = 1 4.23265e-06 Iterations, force evaluations = 710 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51124 | 0.51124 | 0.51124 | 0.0 | 70.34 Neigh | 0.12207 | 0.12207 | 0.12207 | 0.0 | 16.80 Comm | 0.027753 | 0.027753 | 0.027753 | 0.0 | 3.82 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.11 Other | | 0.06479 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 284 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145102 -453.05543 -453.05543 -630.49454 -547.66518 -455.87712 -887.94133 -453.05543 0 145200 -453.06236 -453.06236 44.012707 21.152155 -11.711415 122.59738 -453.06236 0 145300 -453.06248 -453.06248 -15.779748 -26.644798 -85.517674 64.823228 -453.06248 0 145400 -453.06255 -453.06255 -12.03632 -10.147634 -9.5547687 -16.406559 -453.06255 0 145500 -453.06258 -453.06258 -6.2025288 -1.5892297 1.645401 -18.663758 -453.06258 0 145600 -453.06259 -453.06259 -0.90219946 -1.277226 -0.34194641 -1.087426 -453.06259 0 145700 -453.06259 -453.06259 3.1924505 4.7740144 0.82662258 3.9767145 -453.06259 0 145800 -453.06259 -453.06259 0.018969842 0.073870812 -0.0087871085 -0.0081741765 -453.06259 0 145848 -453.06259 -453.06259 0.0013280233 -0.0012564426 0.0014943841 0.0037461284 -453.06259 0 Loop time of 0.823281 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 = -453.055430794 -453.06258672 -453.06258672 Force two-norm initial, final = 1.25144 8.26786e-06 Force max component initial, final = 0.943512 3.98068e-06 Final line search alpha, max atom move = 1 3.98068e-06 Iterations, force evaluations = 746 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53088 | 0.53088 | 0.53088 | 0.0 | 64.48 Neigh | 0.19002 | 0.19002 | 0.19002 | 0.0 | 23.08 Comm | 0.033543 | 0.033543 | 0.033543 | 0.0 | 4.07 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.09 Other | | 0.06787 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 437 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145848 -453.16633 -453.16633 -255.19052 -94.790828 -194.20985 -476.5709 -453.16633 0 145900 -453.16994 -453.16994 -62.757244 -89.666891 -95.312219 -3.2926211 -453.16994 0 146000 -453.1701 -453.1701 -9.8681631 -2.4664006 -1.6711164 -25.466973 -453.1701 0 146100 -453.17015 -453.17015 -3.3540643 -1.7770436 -1.4479836 -6.8371656 -453.17015 0 146200 -453.17017 -453.17017 -1.9519509 -2.4915279 -2.572759 -0.79156573 -453.17017 0 146300 -453.17018 -453.17018 0.3727222 -0.041895013 1.131424 0.028637592 -453.17018 0 146400 -453.17018 -453.17018 -0.27336444 -0.030769616 -0.21783437 -0.57148932 -453.17018 0 146500 -453.17018 -453.17018 -0.49262847 -0.0066249531 -1.2143918 -0.25686869 -453.17018 0 146600 -453.17018 -453.17018 -0.027001678 -0.034512764 -0.082705303 0.036213033 -453.17018 0 146700 -453.17018 -453.17018 -0.0048088256 -0.0056523948 -0.0041047224 -0.0046693596 -453.17018 0 146785 -453.17018 -453.17018 0.00026538814 -3.1671309e-05 0.00029838502 0.00052945072 -453.17018 0 Loop time of 1.00331 on 1 procs for 937 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 = -453.166329299 -453.170178537 -453.170178537 Force two-norm initial, final = 0.60897 6.48685e-07 Force max component initial, final = 0.506196 5.62458e-07 Final line search alpha, max atom move = 1 5.62458e-07 Iterations, force evaluations = 937 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66618 | 0.66618 | 0.66618 | 0.0 | 66.40 Neigh | 0.2096 | 0.2096 | 0.2096 | 0.0 | 20.89 Comm | 0.040883 | 0.040883 | 0.040883 | 0.0 | 4.07 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.10 Other | | 0.08546 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 502 Dangerous builds = 408 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146785 -453.26467 -453.26467 30.813439 98.487367 -98.27157 92.22452 -453.26467 0 146800 -453.26609 -453.26609 58.18383 112.86306 119.32228 -57.633856 -453.26609 0 146900 -453.26636 -453.26636 1.2817231 -1.7864155 -1.1579301 6.7895147 -453.26636 0 147000 -453.26637 -453.26637 -8.2195453 -2.3867671 -0.61736886 -21.6545 -453.26637 0 147100 -453.26639 -453.26639 -7.325538 -5.0213242 -14.574481 -2.3808085 -453.26639 0 147200 -453.26639 -453.26639 -0.62276773 0.54196264 0.92101358 -3.3312794 -453.26639 0 147300 -453.26639 -453.26639 -0.38630105 0.75359353 1.5780568 -3.4905535 -453.26639 0 147400 -453.26639 -453.26639 -0.18748751 -0.1488409 -0.1420364 -0.27158522 -453.26639 0 147500 -453.26639 -453.26639 -0.15353266 -0.23983593 -0.16766115 -0.053100908 -453.26639 0 147600 -453.26639 -453.26639 0.0012328347 -0.016415011 0.016194263 0.0039192513 -453.26639 0 147611 -453.26639 -453.26639 -0.010943136 0.0082607306 -0.0096911849 -0.031398952 -453.26639 0 Loop time of 0.799472 on 1 procs for 826 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 = -453.264666969 -453.266394055 -453.266394055 Force two-norm initial, final = 0.259339 3.67149e-05 Force max component initial, final = 0.104589 3.33437e-05 Final line search alpha, max atom move = 1 3.33437e-05 Iterations, force evaluations = 826 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58556 | 0.58556 | 0.58556 | 0.0 | 73.24 Neigh | 0.10705 | 0.10705 | 0.10705 | 0.0 | 13.39 Comm | 0.030143 | 0.030143 | 0.030143 | 0.0 | 3.77 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.12 Other | | 0.07559 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 244 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147611 -453.34181 -453.34181 -429.2538 -364.43801 -28.957626 -894.36578 -453.34181 0 147700 -453.34593 -453.34593 -95.659324 -124.76014 -95.21968 -66.998149 -453.34593 0 147800 -453.34609 -453.34609 -79.108126 -90.366041 -95.289893 -51.668444 -453.34609 0 147900 -453.34613 -453.34613 -17.690463 -14.922816 -20.481799 -17.666775 -453.34613 0 148000 -453.34614 -453.34614 1.9014259 0.61926712 -0.19681008 5.2818207 -453.34614 0 148100 -453.34614 -453.34614 -16.075555 -23.290769 -27.822839 2.8869423 -453.34614 0 148200 -453.34614 -453.34614 -2.0257962 -6.1506265 -8.6815533 8.7547912 -453.34614 0 148300 -453.34615 -453.34615 0.10361914 0.18341466 -1.1633156 1.2907583 -453.34615 0 148400 -453.34615 -453.34615 -0.84614566 0.56074986 0.18758954 -3.2867764 -453.34615 0 148500 -453.34615 -453.34615 -6.7442875 -1.3673829 -3.4150642 -15.450415 -453.34615 0 148600 -453.34615 -453.34615 -0.037915677 -0.010732449 -0.034996181 -0.068018401 -453.34615 0 148700 -453.34615 -453.34615 -0.0047915752 0.0011486568 0.0001700567 -0.015693439 -453.34615 0 148800 -453.34615 -453.34615 0.0043852681 0.00028857058 0.020364558 -0.0074973246 -453.34615 0 148810 -453.34615 -453.34615 0.0029428921 0.0023925653 -0.0014263405 0.0078624515 -453.34615 0 Loop time of 1.17733 on 1 procs for 1199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.34181188 -453.346151688 -453.346151688 Force two-norm initial, final = 1.05054 9.3789e-06 Force max component initial, final = 0.94975 8.35147e-06 Final line search alpha, max atom move = 1 8.35147e-06 Iterations, force evaluations = 1199 2487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82986 | 0.82986 | 0.82986 | 0.0 | 70.49 Neigh | 0.19375 | 0.19375 | 0.19375 | 0.0 | 16.46 Comm | 0.046065 | 0.046065 | 0.046065 | 0.0 | 3.91 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.03 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.11 Other | | 0.1061 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15520 ave 15520 max 15520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15520 Ave neighs/atom = 133.793 Neighbor list builds = 456 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148810 -453.39799 -453.39799 -296.83903 -347.46661 49.687772 -592.73826 -453.39799 0 148900 -453.39983 -453.39983 9.2400353 32.858286 -33.517236 28.379056 -453.39983 0 149000 -453.39987 -453.39987 -1.1420053 2.1880075 6.9817137 -12.595737 -453.39987 0 149100 -453.39988 -453.39988 -0.30270988 0.27139921 0.42076858 -1.6002974 -453.39988 0 149200 -453.39988 -453.39988 -0.52420592 -1.3697586 0.44546907 -0.64832826 -453.39988 0 149300 -453.39988 -453.39988 0.21264969 0.19360723 0.15880152 0.28554031 -453.39988 0 149400 -453.39988 -453.39988 0.004340701 0.032016088 -0.034061767 0.015067783 -453.39988 0 149500 -453.39988 -453.39988 0.02488943 -0.009558337 0.057948209 0.026278419 -453.39988 0 149600 -453.39988 -453.39988 3.66646e-05 2.1362083e-05 0.00034783864 -0.00025920693 -453.39988 0 149638 -453.39988 -453.39988 -0.0002790028 -0.00018508946 -0.00058722506 -6.4693883e-05 -453.39988 0 Loop time of 0.880716 on 1 procs for 828 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 = -453.39798921 -453.399884544 -453.399884544 Force two-norm initial, final = 0.748179 7.00168e-07 Force max component initial, final = 0.629315 6.23208e-07 Final line search alpha, max atom move = 1 6.23208e-07 Iterations, force evaluations = 828 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65542 | 0.65542 | 0.65542 | 0.0 | 74.42 Neigh | 0.10988 | 0.10988 | 0.10988 | 0.0 | 12.48 Comm | 0.031821 | 0.031821 | 0.031821 | 0.0 | 3.61 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.12 Other | | 0.08239 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 226 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149638 -453.4279 -453.4279 -165.44468 -310.437 128.5763 -314.47333 -453.4279 0 149700 -453.42847 -453.42847 -16.654546 19.862044 -20.44759 -49.378093 -453.42847 0 149800 -453.4285 -453.4285 -0.6365009 2.2228525 2.3691844 -6.5015396 -453.4285 0 149900 -453.4285 -453.4285 1.5965545 1.9309988 1.9983852 0.86027944 -453.4285 0 150000 -453.4285 -453.4285 -1.4820277 -1.439457 -1.5492604 -1.4573657 -453.4285 0 150100 -453.4285 -453.4285 1.0811363 0.6878902 1.0262346 1.529284 -453.4285 0 150200 -453.4285 -453.4285 0.038929991 0.027453232 0.048777474 0.040559267 -453.4285 0 150300 -453.4285 -453.4285 0.0040814679 0.0060967182 0.0024594775 0.003688208 -453.4285 0 150400 -453.4285 -453.4285 -1.2081933e-07 -2.2156291e-05 7.1140197e-06 1.4679814e-05 -453.4285 0 150500 -453.4285 -453.4285 -4.1801031e-07 1.9747037e-07 -6.8756485e-08 -1.3827448e-06 -453.4285 0 150600 -453.4285 -453.4285 -3.2939871e-08 -4.186389e-08 -1.2892156e-08 -4.4063565e-08 -453.4285 0 Loop time of 0.848918 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.427896857 -453.428502811 -453.428502811 Force two-norm initial, final = 0.496477 6.6419e-11 Force max component initial, final = 0.333831 4.67797e-11 Final line search alpha, max atom move = 1 4.67797e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65739 | 0.65739 | 0.65739 | 0.0 | 77.44 Neigh | 0.076307 | 0.076307 | 0.076307 | 0.0 | 8.99 Comm | 0.03015 | 0.03015 | 0.03015 | 0.0 | 3.55 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.12 Other | | 0.08386 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 164 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150600 -453.43381 -453.43381 -42.014349 -251.5522 197.85195 -72.342798 -453.43381 0 150700 -453.4339 -453.4339 -1.3733267 -3.1279329 -3.3263822 2.3343351 -453.4339 0 150800 -453.4339 -453.4339 -0.45465897 -0.62077517 0.084396803 -0.82759856 -453.4339 0 150900 -453.4339 -453.4339 0.36358021 -0.18951302 0.91634573 0.36390791 -453.4339 0 151000 -453.4339 -453.4339 0.20578871 0.26965603 0.062835088 0.28487501 -453.4339 0 151100 -453.4339 -453.4339 0.0070363039 -0.0007351023 0.020420247 0.0014237666 -453.4339 0 151200 -453.4339 -453.4339 0.018062306 0.028824804 0.0097836784 0.015578435 -453.4339 0 151300 -453.4339 -453.4339 0.0030581774 -0.005309104 0.0093409058 0.0051427303 -453.4339 0 151350 -453.4339 -453.4339 -1.512131e-05 -0.0002067447 -0.00024381293 0.0004051937 -453.4339 0 Loop time of 0.621228 on 1 procs for 750 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 = -453.433810309 -453.43390398 -453.43390398 Force two-norm initial, final = 0.348986 6.19106e-07 Force max component initial, final = 0.267016 4.30108e-07 Final line search alpha, max atom move = 1 4.30108e-07 Iterations, force evaluations = 750 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51211 | 0.51211 | 0.51211 | 0.0 | 82.44 Neigh | 0.022146 | 0.022146 | 0.022146 | 0.0 | 3.56 Comm | 0.020874 | 0.020874 | 0.020874 | 0.0 | 3.36 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.13 Other | | 0.06514 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151350 -453.41707 -453.41707 100.98883 44.661856 68.685813 189.61882 -453.41707 0 151400 -453.41726 -453.41726 2.98909 -6.2992669 -8.1641859 23.430723 -453.41726 0 151500 -453.41727 -453.41727 -5.6729941 -6.078633 -3.7296249 -7.2107243 -453.41727 0 151600 -453.41727 -453.41727 1.4833533 2.2222971 1.4808831 0.74687968 -453.41727 0 151700 -453.41727 -453.41727 1.0257629 0.51629939 2.6165557 -0.055566384 -453.41727 0 151800 -453.41727 -453.41727 -0.23615887 -0.23200395 -0.22971397 -0.24675868 -453.41727 0 151900 -453.41727 -453.41727 0.0029002628 0.0068983668 0.0019845298 -0.00018210807 -453.41727 0 152000 -453.41727 -453.41727 0.0092662525 0.00067814187 0.011619141 0.015501474 -453.41727 0 152100 -453.41727 -453.41727 0.00023593717 0.00018853341 0.00026076578 0.00025851233 -453.41727 0 152200 -453.41727 -453.41727 1.7484061e-07 2.4184512e-07 3.3723245e-07 -5.4555727e-08 -453.41727 0 152300 -453.41727 -453.41727 1.3807244e-07 -4.6477663e-09 2.4475361e-07 1.7411147e-07 -453.41727 0 152371 -453.41727 -453.41727 -8.9863125e-09 -3.5908538e-09 -9.6280563e-09 -1.3740027e-08 -453.41727 0 Loop time of 0.873103 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.417069076 -453.417268811 -453.417268811 Force two-norm initial, final = 0.22577 1.84251e-11 Force max component initial, final = 0.201272 1.45837e-11 Final line search alpha, max atom move = 1 1.45837e-11 Iterations, force evaluations = 1021 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69664 | 0.69664 | 0.69664 | 0.0 | 79.79 Neigh | 0.055409 | 0.055409 | 0.055409 | 0.0 | 6.35 Comm | 0.030454 | 0.030454 | 0.030454 | 0.0 | 3.49 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.13 Other | | 0.08925 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152371 -453.39991 -453.39991 83.921018 -160.72611 240.8903 171.59887 -453.39991 0 152400 -453.40011 -453.40011 -33.372472 -35.611978 -30.667729 -33.83771 -453.40011 0 152500 -453.40013 -453.40013 -1.8532021 -4.1844877 0.22069468 -1.5958132 -453.40013 0 152600 -453.40013 -453.40013 0.013676704 0.0056446288 0.14653187 -0.11114639 -453.40013 0 152700 -453.40013 -453.40013 0.038574889 0.32393539 -0.12102785 -0.087182873 -453.40013 0 152800 -453.40013 -453.40013 -0.010409102 -0.020616447 -0.020315338 0.0097044785 -453.40013 0 152811 -453.40013 -453.40013 0.023279317 0.018464879 0.026700131 0.024672941 -453.40013 0 Loop time of 0.407981 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.3999104 -453.400125979 -453.400125979 Force two-norm initial, final = 0.360804 5.5795e-05 Force max component initial, final = 0.255706 2.83381e-05 Final line search alpha, max atom move = 1 2.83381e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3137 | 0.3137 | 0.3137 | 0.0 | 76.89 Neigh | 0.03857 | 0.03857 | 0.03857 | 0.0 | 9.45 Comm | 0.014474 | 0.014474 | 0.014474 | 0.0 | 3.55 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.13 Other | | 0.04061 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152811 -453.36884 -453.36884 325.90346 -44.709118 367.73179 654.68771 -453.36884 0 152900 -453.36978 -453.36978 12.201263 6.8030141 17.745307 12.055467 -453.36978 0 153000 -453.36979 -453.36979 -14.548098 -7.318275 -8.485596 -27.840422 -453.36979 0 153100 -453.3698 -453.3698 3.7687151 6.2369492 1.0283629 4.0408332 -453.3698 0 153200 -453.3698 -453.3698 0.078636027 0.024053308 0.074906265 0.13694851 -453.3698 0 153300 -453.3698 -453.3698 0.009646445 0.017124219 0.013516626 -0.0017015102 -453.3698 0 153400 -453.3698 -453.3698 0.0020894126 -0.0014167068 0.0071987592 0.00048618547 -453.3698 0 153424 -453.3698 -453.3698 0.0021284908 0.0021063144 0.0069121388 -0.0026329808 -453.3698 0 Loop time of 0.622669 on 1 procs for 613 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 = -453.368837065 -453.369798267 -453.369798267 Force two-norm initial, final = 0.809385 1.01763e-05 Force max component initial, final = 0.694982 7.3372e-06 Final line search alpha, max atom move = 1 7.3372e-06 Iterations, force evaluations = 613 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44403 | 0.44403 | 0.44403 | 0.0 | 71.31 Neigh | 0.097112 | 0.097112 | 0.097112 | 0.0 | 15.60 Comm | 0.023729 | 0.023729 | 0.023729 | 0.0 | 3.81 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.11 Other | | 0.05701 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 222 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153424 -453.32919 -453.32919 285.9004 12.724216 300.22794 544.74905 -453.32919 0 153500 -453.33103 -453.33103 -7.4059968 -47.338033 -12.794903 37.914945 -453.33103 0 153600 -453.33113 -453.33113 -9.2111793 -2.0057631 -2.745248 -22.882527 -453.33113 0 153700 -453.33114 -453.33114 1.9193116 1.0612691 1.0654536 3.631212 -453.33114 0 153800 -453.33114 -453.33114 2.5339996 5.2731646 6.3263966 -3.9975625 -453.33114 0 153900 -453.33114 -453.33114 -2.5989513 3.439244 0.23902654 -11.475125 -453.33114 0 154000 -453.33115 -453.33115 -3.5904469 -1.0468061 1.5451603 -11.269695 -453.33115 0 154100 -453.33115 -453.33115 4.5636225 2.55763 10.668751 0.4644864 -453.33115 0 154200 -453.33115 -453.33115 0.031539297 0.015244807 -0.026904142 0.10627723 -453.33115 0 154300 -453.33115 -453.33115 0.018906362 0.030896694 0.0212922 0.0045301923 -453.33115 0 154312 -453.33115 -453.33115 0.0032010819 0.0025435165 0.0015580643 0.005501665 -453.33115 0 Loop time of 0.92855 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.329189298 -453.331145669 -453.331145669 Force two-norm initial, final = 0.67367 7.27878e-06 Force max component initial, final = 0.578322 5.83961e-06 Final line search alpha, max atom move = 1 5.83961e-06 Iterations, force evaluations = 888 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64587 | 0.64587 | 0.64587 | 0.0 | 69.56 Neigh | 0.16224 | 0.16224 | 0.16224 | 0.0 | 17.47 Comm | 0.035972 | 0.035972 | 0.035972 | 0.0 | 3.87 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.11 Other | | 0.08327 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 351 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154312 -453.28772 -453.28772 164.02115 53.508897 173.35933 265.19521 -453.28772 0 154400 -453.28857 -453.28857 -1.0507972 -11.203252 10.587249 -2.5363887 -453.28857 0 154500 -453.28858 -453.28858 2.3927769 4.6260166 1.8092855 0.74302854 -453.28858 0 154600 -453.28858 -453.28858 -8.8385995 -12.134448 -16.566498 2.1851474 -453.28858 0 154700 -453.28858 -453.28858 -0.95334466 -2.0032064 -0.4865245 -0.37030303 -453.28858 0 154800 -453.28858 -453.28858 0.28480705 -0.17354902 0.88663369 0.14133646 -453.28858 0 154900 -453.28858 -453.28858 0.10469169 0.0020480376 0.25367184 0.058355181 -453.28858 0 155000 -453.28858 -453.28858 -0.0017677121 0.0070265657 -0.011520887 -0.00080881501 -453.28858 0 155043 -453.28858 -453.28858 -0.007294306 -0.0071886427 -0.0061105335 -0.0085837419 -453.28858 0 Loop time of 0.697374 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.287718116 -453.288583079 -453.288583079 Force two-norm initial, final = 0.360359 1.36583e-05 Force max component initial, final = 0.281589 9.11385e-06 Final line search alpha, max atom move = 1 9.11385e-06 Iterations, force evaluations = 731 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5261 | 0.5261 | 0.5261 | 0.0 | 75.44 Neigh | 0.078316 | 0.078316 | 0.078316 | 0.0 | 11.23 Comm | 0.025144 | 0.025144 | 0.025144 | 0.0 | 3.61 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.12 Other | | 0.06689 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 174 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155043 -453.24587 -453.24587 330.17025 187.55082 240.20342 562.75651 -453.24587 0 155100 -453.24689 -453.24689 8.2645363 -4.9042571 -7.8596436 37.557509 -453.24689 0 155200 -453.24692 -453.24692 13.687221 20.887665 10.104272 10.069724 -453.24692 0 155300 -453.24692 -453.24692 -1.072161 0.27342774 -2.45352 -1.0363907 -453.24692 0 155400 -453.24692 -453.24692 1.2144218 1.7467564 0.24436835 1.6521407 -453.24692 0 155500 -453.24692 -453.24692 6.4396059 6.4498403 7.3788894 5.490088 -453.24692 0 155600 -453.24692 -453.24692 -1.4638459 -1.73305 -0.73679462 -1.9216931 -453.24692 0 155700 -453.24692 -453.24692 -1.5562252 -1.8545699 -2.1473361 -0.66676943 -453.24692 0 155800 -453.24692 -453.24692 0.03387533 0.045868809 -0.029602384 0.085359564 -453.24692 0 155900 -453.24692 -453.24692 0.076418737 -0.035705394 0.12144497 0.14351664 -453.24692 0 155937 -453.24692 -453.24692 -0.010398446 -0.029158781 -0.0099407581 0.0079042019 -453.24692 0 Loop time of 0.817821 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.24586594 -453.246923492 -453.246923492 Force two-norm initial, final = 0.696565 4.0057e-05 Force max component initial, final = 0.597605 3.09655e-05 Final line search alpha, max atom move = 1 3.09655e-05 Iterations, force evaluations = 894 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63058 | 0.63058 | 0.63058 | 0.0 | 77.10 Neigh | 0.077848 | 0.077848 | 0.077848 | 0.0 | 9.52 Comm | 0.029022 | 0.029022 | 0.029022 | 0.0 | 3.55 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.11 Other | | 0.07929 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 174 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155937 -453.21158 -453.21158 552.23604 764.69143 249.67427 642.34241 -453.21158 0 156000 -453.21408 -453.21408 3.6165399 -7.4480759 -4.5908161 22.888512 -453.21408 0 156100 -453.21414 -453.21414 3.8403157 0.21952403 0.87456424 10.426859 -453.21414 0 156200 -453.21416 -453.21416 -3.6618879 -4.9054413 -4.2028162 -1.8774061 -453.21416 0 156300 -453.21416 -453.21416 -0.17771039 0.43783716 0.29404489 -1.2650132 -453.21416 0 156400 -453.21416 -453.21416 0.060106201 -0.10073077 0.45601517 -0.1749658 -453.21416 0 156500 -453.21417 -453.21417 -0.0332247 -0.047080581 -0.020778784 -0.031814735 -453.21417 0 156600 -453.21417 -453.21417 -0.016607863 -0.037441688 -0.0047040647 -0.007677837 -453.21417 0 156700 -453.21417 -453.21417 0.01364457 0.014777847 0.015368838 0.010787023 -453.21417 0 156797 -453.21417 -453.21417 -0.00497567 -0.0043988409 -0.0041325651 -0.0063956039 -453.21417 0 Loop time of 0.876506 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.211581529 -453.21416546 -453.21416546 Force two-norm initial, final = 1.1061 1.13051e-05 Force max component initial, final = 0.812123 6.79311e-06 Final line search alpha, max atom move = 1 6.79311e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62429 | 0.62429 | 0.62429 | 0.0 | 71.22 Neigh | 0.13841 | 0.13841 | 0.13841 | 0.0 | 15.79 Comm | 0.033028 | 0.033028 | 0.033028 | 0.0 | 3.77 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.11 Other | | 0.07966 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 304 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156797 -453.19351 -453.19351 420.93413 682.17232 131.06452 449.56555 -453.19351 0 156800 -453.19366 -453.19366 48.500088 43.333678 62.531899 39.634685 -453.19366 0 156900 -453.19532 -453.19532 13.348157 12.450333 12.943699 14.650439 -453.19532 0 157000 -453.19535 -453.19535 0.56715896 5.6374175 8.1381436 -12.074084 -453.19535 0 157100 -453.19536 -453.19536 -5.5920967 -5.592968 -5.8429715 -5.3403506 -453.19536 0 157200 -453.19537 -453.19537 2.1876091 -0.92348592 -0.76493963 8.2512527 -453.19537 0 157300 -453.19537 -453.19537 2.1624865 3.4990965 3.476135 -0.48777194 -453.19537 0 157400 -453.19537 -453.19537 -0.54201995 0.65991568 0.043443264 -2.3294188 -453.19537 0 157500 -453.19537 -453.19537 -1.1137777 -0.7198059 -0.91373429 -1.7077929 -453.19537 0 157600 -453.19537 -453.19537 0.11912887 0.087091781 0.12126838 0.14902645 -453.19537 0 157700 -453.19537 -453.19537 -6.8691313e-05 0.0001109564 3.4724532e-07 -0.00031737759 -453.19537 0 157800 -453.19537 -453.19537 -0.0003819493 -0.00017909579 -0.00048231765 -0.00048443447 -453.19537 0 157809 -453.19537 -453.19537 5.1629944e-05 0.00014494171 -7.743088e-05 8.7379004e-05 -453.19537 0 Loop time of 1.01261 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.193509298 -453.195374482 -453.195374482 Force two-norm initial, final = 0.887244 2.04166e-07 Force max component initial, final = 0.724663 1.53937e-07 Final line search alpha, max atom move = 1 1.53937e-07 Iterations, force evaluations = 1012 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72889 | 0.72889 | 0.72889 | 0.0 | 71.98 Neigh | 0.15447 | 0.15447 | 0.15447 | 0.0 | 15.25 Comm | 0.037606 | 0.037606 | 0.037606 | 0.0 | 3.71 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.11 Other | | 0.09034 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 368 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157809 -453.17958 -453.17958 -103.49347 -277.57846 -31.750912 -1.1510267 -453.17958 0 157900 -453.17964 -453.17964 0.7846263 1.1022319 -2.751884 4.003531 -453.17964 0 158000 -453.17965 -453.17965 -0.005386327 1.9381251 2.5880488 -4.5423329 -453.17965 0 158100 -453.17965 -453.17965 -2.9731803 2.2248701 -4.4975624 -6.6468487 -453.17965 0 158200 -453.17965 -453.17965 -1.5659846 2.3743676 1.0536249 -8.1259464 -453.17965 0 158300 -453.17965 -453.17965 -1.5771917 -0.86813377 -1.4315979 -2.4318435 -453.17965 0 158400 -453.17965 -453.17965 -0.11456759 -0.073106759 -0.047187076 -0.22340893 -453.17965 0 158500 -453.17965 -453.17965 0.12433107 -0.030417655 0.25152291 0.15188795 -453.17965 0 158600 -453.17965 -453.17965 -4.2119901e-05 -0.00025897081 0.00043105926 -0.00029844815 -453.17965 0 158700 -453.17965 -453.17965 -1.8082939e-05 -0.00032050161 0.0001016308 0.000164622 -453.17965 0 158800 -453.17965 -453.17965 4.5886268e-08 -2.0329444e-06 4.795685e-06 -2.6250818e-06 -453.17965 0 158885 -453.17965 -453.17965 2.1626859e-06 1.1820567e-06 2.6304868e-06 2.6755143e-06 -453.17965 0 Loop time of 1.00577 on 1 procs for 1076 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 = -453.17958321 -453.179652527 -453.179652527 Force two-norm initial, final = 0.297191 4.18391e-09 Force max component initial, final = 0.294943 2.84247e-09 Final line search alpha, max atom move = 1 2.84247e-09 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80734 | 0.80734 | 0.80734 | 0.0 | 80.27 Neigh | 0.060496 | 0.060496 | 0.060496 | 0.0 | 6.01 Comm | 0.034093 | 0.034093 | 0.034093 | 0.0 | 3.39 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.12 Other | | 0.1024 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 126 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 : 158885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158885 -453.15999 -453.15999 -78.564235 41.086261 -120.7321 -156.04687 -453.15999 0 158900 -453.16006 -453.16006 -184.29389 -192.27914 -191.81205 -168.79047 -453.16006 0 159000 -453.16018 -453.16018 -3.5178045 -1.066175 -0.022550744 -9.4646876 -453.16018 0 159100 -453.1602 -453.1602 2.1612484 -3.3040678 0.5814769 9.2063362 -453.1602 0 159200 -453.1602 -453.1602 -0.48288024 1.1619591 1.8337794 -4.4443792 -453.1602 0 159300 -453.1602 -453.1602 0.28583961 -3.1138344 4.3481648 -0.37681157 -453.1602 0 159400 -453.16021 -453.16021 -0.023605216 0.034737787 -0.12547811 0.019924671 -453.16021 0 159500 -453.16021 -453.16021 -0.0018918628 0.00037616258 -0.002448321 -0.0036034299 -453.16021 0 159536 -453.16021 -453.16021 -0.0055824799 -0.00198446 -0.013411385 -0.0013515942 -453.16021 0 Loop time of 0.653511 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.159993178 -453.160206251 -453.160206251 Force two-norm initial, final = 0.215849 1.48095e-05 Force max component initial, final = 0.165804 1.42498e-05 Final line search alpha, max atom move = 1 1.42498e-05 Iterations, force evaluations = 651 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45665 | 0.45665 | 0.45665 | 0.0 | 69.88 Neigh | 0.11319 | 0.11319 | 0.11319 | 0.0 | 17.32 Comm | 0.025054 | 0.025054 | 0.025054 | 0.0 | 3.83 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.11 Other | | 0.05777 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 268 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159536 -453.14238 -453.14238 -323.93222 -517.23679 -176.91913 -277.64074 -453.14238 0 159600 -453.14294 -453.14294 1.4611137 -2.812904 -3.5202472 10.716492 -453.14294 0 159700 -453.14297 -453.14297 8.5234613 7.1727079 12.224302 6.1733743 -453.14297 0 159800 -453.14297 -453.14297 -2.3478022 -3.7168975 -3.4680563 0.14154704 -453.14297 0 159900 -453.14297 -453.14297 -0.1758613 -0.41439823 0.078328678 -0.19151434 -453.14297 0 160000 -453.14297 -453.14297 1.077635 0.97532389 1.8023465 0.45523463 -453.14297 0 160100 -453.14297 -453.14297 -0.26213643 -0.4439185 -0.23965478 -0.10283602 -453.14297 0 160200 -453.14297 -453.14297 -0.040476527 -0.02972816 -0.084912777 -0.0067886449 -453.14297 0 160300 -453.14297 -453.14297 0.052083541 0.084740953 -0.042556297 0.11406597 -453.14297 0 160400 -453.14297 -453.14297 0.00057607423 -0.00027450303 0.00087657927 0.0011261464 -453.14297 0 160500 -453.14297 -453.14297 5.8602964e-06 3.7111729e-06 1.0990813e-05 2.8789032e-06 -453.14297 0 160600 -453.14297 -453.14297 -1.4291404e-07 6.586651e-07 -6.3900516e-06 5.3026444e-06 -453.14297 0 160700 -453.14297 -453.14297 -1.2553116e-08 -3.4784764e-08 5.5986415e-08 -5.8860998e-08 -453.14297 0 160800 -453.14297 -453.14297 -6.6250243e-09 -3.6097351e-09 -1.1953856e-08 -4.3114821e-09 -453.14297 0 160835 -453.14297 -453.14297 2.8474471e-09 2.6325443e-09 3.3743954e-09 2.5354017e-09 -453.14297 0 Loop time of 1.1368 on 1 procs for 1299 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 = -453.142381844 -453.142972 -453.142972 Force two-norm initial, final = 0.656449 5.62268e-12 Force max component initial, final = 0.549543 3.58399e-12 Final line search alpha, max atom move = 1 3.58399e-12 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90548 | 0.90548 | 0.90548 | 0.0 | 79.65 Neigh | 0.080193 | 0.080193 | 0.080193 | 0.0 | 7.05 Comm | 0.038629 | 0.038629 | 0.038629 | 0.0 | 3.40 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.03 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.11 Other | | 0.1109 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 178 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160835 -453.13676 -453.13676 -518.74973 -896.31794 -267.9022 -392.02905 -453.13676 0 160900 -453.13822 -453.13822 11.886171 15.322267 12.748227 7.5880188 -453.13822 0 161000 -453.13824 -453.13824 -13.866623 -13.664949 -15.056299 -12.87862 -453.13824 0 161100 -453.13824 -453.13824 -0.21775066 -0.059352991 -0.026089035 -0.56780996 -453.13824 0 161200 -453.13825 -453.13825 -1.2574704 -0.92524459 -1.8721599 -0.97500686 -453.13825 0 161300 -453.13825 -453.13825 0.039850748 0.059879167 0.023077849 0.036595228 -453.13825 0 161400 -453.13825 -453.13825 0.020485315 0.0090895015 0.029664797 0.022701647 -453.13825 0 161500 -453.13825 -453.13825 0.0017214349 0.0023096933 0.0010054328 0.0018491785 -453.13825 0 161525 -453.13825 -453.13825 -0.00035462311 -0.00053478816 -0.00024483867 -0.00028424251 -453.13825 0 Loop time of 0.647023 on 1 procs for 690 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 = -453.136760514 -453.138245293 -453.138245293 Force two-norm initial, final = 1.08624 1.14054e-06 Force max component initial, final = 0.952132 5.6824e-07 Final line search alpha, max atom move = 1 5.6824e-07 Iterations, force evaluations = 690 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49483 | 0.49483 | 0.49483 | 0.0 | 76.48 Neigh | 0.067208 | 0.067208 | 0.067208 | 0.0 | 10.39 Comm | 0.022644 | 0.022644 | 0.022644 | 0.0 | 3.50 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.11 Other | | 0.06147 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 160 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161525 -453.14346 -453.14346 -252.61185 -283.6483 -232.56478 -241.62246 -453.14346 0 161600 -453.14411 -453.14411 -3.3737382 -4.6670966 -4.9510197 -0.50309839 -453.14411 0 161700 -453.14412 -453.14412 0.20130885 -0.11386502 0.20108178 0.5167098 -453.14412 0 161800 -453.14412 -453.14412 0.23709898 0.23922191 0.22847435 0.24360067 -453.14412 0 161900 -453.14412 -453.14412 -0.03677315 -0.034093819 -0.0074741936 -0.068751437 -453.14412 0 162000 -453.14412 -453.14412 -0.01476892 0.026202627 -0.038368528 -0.032140859 -453.14412 0 162100 -453.14412 -453.14412 -0.054952134 -0.021359308 -0.093627256 -0.049869838 -453.14412 0 162200 -453.14412 -453.14412 -0.0071633295 -0.019586285 0.0084477617 -0.010351465 -453.14412 0 162297 -453.14412 -453.14412 -5.9140305e-05 0.00011205786 -0.00028509369 -4.3850804e-06 -453.14412 0 Loop time of 0.689551 on 1 procs for 772 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 = -453.14345991 -453.144120339 -453.144120339 Force two-norm initial, final = 0.478182 2.77685e-06 Force max component initial, final = 0.301228 6.29e-07 Final line search alpha, max atom move = 1 6.29e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54142 | 0.54142 | 0.54142 | 0.0 | 78.52 Neigh | 0.056882 | 0.056882 | 0.056882 | 0.0 | 8.25 Comm | 0.023581 | 0.023581 | 0.023581 | 0.0 | 3.42 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.12 Other | | 0.06673 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 138 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162297 -453.15023 -453.15023 -181.79344 -128.07292 -242.36206 -174.94532 -453.15023 0 162300 -453.15042 -453.15042 507.76376 293.37039 502.6588 727.26211 -453.15042 0 162400 -453.15077 -453.15077 2.8548173 1.158771 0.7869841 6.6186968 -453.15077 0 162500 -453.15077 -453.15077 -0.55738278 0.25414231 -1.2922425 -0.63404818 -453.15077 0 162600 -453.15077 -453.15077 -0.065476041 -0.31285147 -0.41264512 0.52906846 -453.15077 0 162700 -453.15077 -453.15077 -0.76049539 -1.7888651 0.25059427 -0.74321535 -453.15077 0 162800 -453.15077 -453.15077 0.0016954693 0.0018206197 0.0035912715 -0.00032548344 -453.15077 0 162900 -453.15077 -453.15077 0.0034367033 0.0023893211 0.0060866373 0.0018341514 -453.15077 0 163000 -453.15077 -453.15077 0.001067954 0.00088489271 0.0036223131 -0.0013033438 -453.15077 0 163100 -453.15077 -453.15077 0.00012215628 4.6711713e-05 0.00019492007 0.00012483705 -453.15077 0 163200 -453.15077 -453.15077 -8.5309074e-08 -5.7559948e-07 2.2634314e-07 9.3329114e-08 -453.15077 0 163283 -453.15077 -453.15077 -2.0845408e-08 -9.5793012e-08 3.7483622e-08 -4.2268329e-09 -453.15077 0 Loop time of 0.8704 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 = -453.150234069 -453.150773422 -453.150773422 Force two-norm initial, final = 0.359332 1.16721e-10 Force max component initial, final = 0.257348 1.01705e-10 Final line search alpha, max atom move = 1 1.01705e-10 Iterations, force evaluations = 986 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71033 | 0.71033 | 0.71033 | 0.0 | 81.61 Neigh | 0.042239 | 0.042239 | 0.042239 | 0.0 | 4.85 Comm | 0.028968 | 0.028968 | 0.028968 | 0.0 | 3.33 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.12 Other | | 0.08762 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163283 -453.15449 -453.15449 7.8780415 39.60151 -225.73819 209.7708 -453.15449 0 163300 -453.15498 -453.15498 18.437713 18.458329 -27.747474 64.602283 -453.15498 0 163400 -453.15517 -453.15517 3.459409 6.0756697 7.4817801 -3.1792228 -453.15517 0 163500 -453.15518 -453.15518 9.3778925 13.962756 10.045177 4.1257447 -453.15518 0 163600 -453.15519 -453.15519 -6.1966324 -6.9368818 -7.0477268 -4.6052884 -453.15519 0 163700 -453.15521 -453.15521 0.66737407 0.40905011 0.3785469 1.2145252 -453.15521 0 163800 -453.15521 -453.15521 -0.1107975 0.79417407 -0.39761186 -0.72895472 -453.15521 0 163900 -453.15521 -453.15521 -0.0024155581 0.010017179 0.010141633 -0.027405486 -453.15521 0 164000 -453.15521 -453.15521 0.0048109377 0.00099511507 0.0035752083 0.0098624896 -453.15521 0 164037 -453.15521 -453.15521 -0.020192939 -0.023555758 -0.018057224 -0.018965834 -453.15521 0 Loop time of 0.776473 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 = -453.154490039 -453.155206987 -453.155206987 Force two-norm initial, final = 0.340904 3.75303e-05 Force max component initial, final = 0.239673 2.50086e-05 Final line search alpha, max atom move = 1 2.50086e-05 Iterations, force evaluations = 754 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5569 | 0.5569 | 0.5569 | 0.0 | 71.72 Neigh | 0.11954 | 0.11954 | 0.11954 | 0.0 | 15.39 Comm | 0.029104 | 0.029104 | 0.029104 | 0.0 | 3.75 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.10 Other | | 0.06995 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 270 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164037 -453.15555 -453.15555 -104.32527 -14.790535 -217.59571 -80.589558 -453.15555 0 164100 -453.15619 -453.15619 0.37774508 2.8339704 -1.8327814 0.1320463 -453.15619 0 164200 -453.15627 -453.15627 -2.4202841 -2.2868416 2.3670648 -7.3410753 -453.15627 0 164300 -453.15635 -453.15635 1.2483809 1.5019067 2.5851342 -0.3418983 -453.15635 0 164400 -453.15638 -453.15638 1.3772308 1.3733267 2.0385295 0.71983637 -453.15638 0 164500 -453.15638 -453.15638 -0.8624688 0.10469214 -1.0754137 -1.6166848 -453.15638 0 164600 -453.15638 -453.15638 -0.11854281 0.063158096 -0.072499317 -0.34628722 -453.15638 0 164700 -453.15639 -453.15639 0.57380925 0.72172345 1.1613761 -0.16167183 -453.15639 0 164800 -453.15639 -453.15639 -0.2487544 -0.31914505 -0.17869554 -0.2484226 -453.15639 0 164900 -453.15639 -453.15639 -0.0022732265 0.0088880685 -0.008641606 -0.0070661421 -453.15639 0 165000 -453.15639 -453.15639 0.00021418344 0.00020916584 0.00021364644 0.00021973803 -453.15639 0 165100 -453.15639 -453.15639 -5.8089478e-07 -5.862011e-07 -6.1958246e-07 -5.3690077e-07 -453.15639 0 165200 -453.15639 -453.15639 -2.9858888e-08 4.2927873e-08 -2.3007895e-07 9.7574415e-08 -453.15639 0 165281 -453.15639 -453.15639 -8.893242e-09 -6.6373933e-09 -5.5504816e-09 -1.4491851e-08 -453.15639 0 Loop time of 1.2054 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.155549248 -453.156385147 -453.156385147 Force two-norm initial, final = 0.258275 1.97086e-11 Force max component initial, final = 0.231029 1.5387e-11 Final line search alpha, max atom move = 1 1.5387e-11 Iterations, force evaluations = 1244 2495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90842 | 0.90842 | 0.90842 | 0.0 | 75.36 Neigh | 0.13963 | 0.13963 | 0.13963 | 0.0 | 11.58 Comm | 0.043031 | 0.043031 | 0.043031 | 0.0 | 3.57 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.11 Other | | 0.1127 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 310 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165281 -453.16257 -453.16257 223.36681 252.80771 -118.56476 535.85748 -453.16257 0 165300 -453.16339 -453.16339 -39.052833 -12.812517 -15.7188 -88.627183 -453.16339 0 165400 -453.16347 -453.16347 -2.0894351 -8.8159916 -11.982829 14.530515 -453.16347 0 165500 -453.16348 -453.16348 5.2308061 3.3337448 4.064799 8.2938745 -453.16348 0 165600 -453.1635 -453.1635 7.5196907 3.9146689 2.6696479 15.974755 -453.1635 0 165700 -453.1635 -453.1635 3.3760507 4.2545368 4.6053425 1.2682728 -453.1635 0 165800 -453.1635 -453.1635 -6.2920631 -10.195856 -6.8230803 -1.8572528 -453.1635 0 165900 -453.1635 -453.1635 1.5050052 7.1155213 11.071914 -13.67242 -453.1635 0 166000 -453.1635 -453.1635 -0.24788296 -0.88648909 -0.6198665 0.76270671 -453.1635 0 166100 -453.1635 -453.1635 -0.084212706 -0.085678706 -0.02812194 -0.13883747 -453.1635 0 166200 -453.1635 -453.1635 -0.0033748239 -0.0048537358 0.0025878427 -0.0078585786 -453.1635 0 166300 -453.1635 -453.1635 -0.0010343345 -0.0040346716 0.00482263 -0.0038909618 -453.1635 0 166400 -453.1635 -453.1635 -3.231433e-06 -6.8629685e-06 -1.4290143e-05 1.1458813e-05 -453.1635 0 166500 -453.1635 -453.1635 -6.1348285e-07 -2.8422292e-07 -9.111936e-07 -6.4503202e-07 -453.1635 0 166600 -453.1635 -453.1635 -1.5896937e-08 1.0217643e-07 2.7915715e-08 -1.7778296e-07 -453.1635 0 166686 -453.1635 -453.1635 6.5617295e-10 4.3927583e-10 1.6299638e-09 -1.0072076e-10 -453.1635 0 Loop time of 1.35714 on 1 procs for 1405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.162569365 -453.16350247 -453.16350247 Force two-norm initial, final = 0.651163 4.24403e-12 Force max component initial, final = 0.56887 1.7308e-12 Final line search alpha, max atom move = 1 1.7308e-12 Iterations, force evaluations = 1405 2831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99422 | 0.99422 | 0.99422 | 0.0 | 73.26 Neigh | 0.18932 | 0.18932 | 0.18932 | 0.0 | 13.95 Comm | 0.049466 | 0.049466 | 0.049466 | 0.0 | 3.64 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.11 Other | | 0.1224 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 426 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166686 -453.16636 -453.16636 -159.40512 105.42903 -211.43744 -372.20696 -453.16636 0 166700 -453.16662 -453.16662 108.23635 197.0237 197.90682 -70.221469 -453.16662 0 166800 -453.1668 -453.1668 38.166324 34.311468 32.325033 47.862469 -453.1668 0 166900 -453.16682 -453.16682 -6.7566104 -8.8368631 -9.5970042 -1.835964 -453.16682 0 167000 -453.16684 -453.16684 0.79886359 0.36354934 0.19547193 1.8375695 -453.16684 0 167100 -453.16684 -453.16684 0.66114405 1.2144605 1.1676684 -0.39869669 -453.16684 0 167200 -453.16684 -453.16684 4.2364849 3.4695793 3.2247554 6.0151199 -453.16684 0 167300 -453.16684 -453.16684 2.3677437 4.4365287 2.327672 0.33903048 -453.16684 0 167400 -453.16684 -453.16684 -0.57822586 -0.6397379 -0.59889396 -0.49604572 -453.16684 0 167500 -453.16684 -453.16684 -0.15647461 -0.38983668 -0.21561781 0.13603065 -453.16684 0 167600 -453.16684 -453.16684 0.32783651 1.0211044 0.072628581 -0.1102235 -453.16684 0 167700 -453.16684 -453.16684 -2.3482495 -2.1987521 -0.3703922 -4.4756043 -453.16684 0 167800 -453.16684 -453.16684 -0.29112698 -0.24024679 0.0092234277 -0.64235758 -453.16684 0 167900 -453.16684 -453.16684 -0.00018115424 -0.00043727398 -5.0114996e-05 -5.6073762e-05 -453.16684 0 167920 -453.16684 -453.16684 -0.00074249887 -0.0005137328 -0.00091976536 -0.00079399846 -453.16684 0 Loop time of 1.29665 on 1 procs for 1234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.166362535 -453.166840806 -453.166840806 Force two-norm initial, final = 0.470065 1.44906e-06 Force max component initial, final = 0.395147 9.76436e-07 Final line search alpha, max atom move = 1 9.76436e-07 Iterations, force evaluations = 1234 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96494 | 0.96494 | 0.96494 | 0.0 | 74.42 Neigh | 0.159 | 0.159 | 0.159 | 0.0 | 12.26 Comm | 0.047054 | 0.047054 | 0.047054 | 0.0 | 3.63 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 0.12 Other | | 0.1239 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 338 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167920 -453.16781 -453.16781 187.22747 390.25111 -115.49611 286.92741 -453.16781 0 168000 -453.16873 -453.16873 42.330972 45.398972 42.940318 38.653626 -453.16873 0 168100 -453.16889 -453.16889 4.2521565 -5.2129373 -6.7370326 24.706439 -453.16889 0 168200 -453.16896 -453.16896 -0.39113264 0.11597083 0.26413677 -1.5535055 -453.16896 0 168300 -453.16896 -453.16896 3.5692014 2.7843139 9.1363847 -1.2130943 -453.16896 0 168400 -453.16896 -453.16896 -1.6631316 -1.6304614 -2.4299308 -0.92900251 -453.16896 0 168500 -453.16896 -453.16896 0.0026772204 0.15436951 -0.54009872 0.39376087 -453.16896 0 168600 -453.16896 -453.16896 0.011793975 0.016425851 0.031987546 -0.013031472 -453.16896 0 168700 -453.16896 -453.16896 0.018615094 0.0041447773 0.0075465914 0.044153913 -453.16896 0 168783 -453.16896 -453.16896 -0.0057375363 -0.0084567141 -0.0062168502 -0.0025390447 -453.16896 0 Loop time of 0.898713 on 1 procs for 863 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 = -453.16781277 -453.168964878 -453.168964878 Force two-norm initial, final = 0.533369 1.26739e-05 Force max component initial, final = 0.414259 8.97785e-06 Final line search alpha, max atom move = 1 8.97785e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63565 | 0.63565 | 0.63565 | 0.0 | 70.73 Neigh | 0.14776 | 0.14776 | 0.14776 | 0.0 | 16.44 Comm | 0.034008 | 0.034008 | 0.034008 | 0.0 | 3.78 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.11 Other | | 0.08014 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 336 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168783 -453.15698 -453.15698 -241.45402 57.255721 -98.817032 -682.80075 -453.15698 0 168800 -453.15776 -453.15776 54.03299 62.248264 49.062512 50.788193 -453.15776 0 168900 -453.15812 -453.15812 14.715591 13.800604 10.387447 19.958724 -453.15812 0 169000 -453.15819 -453.15819 0.26668569 4.8469322 0.78305774 -4.8299328 -453.15819 0 169100 -453.15819 -453.15819 -0.94251732 -0.035697615 -4.1636226 1.3717682 -453.15819 0 169200 -453.15819 -453.15819 0.061492898 0.10804381 -0.39077432 0.46720921 -453.15819 0 169300 -453.15819 -453.15819 -0.005363617 -0.00021699196 -0.022144902 0.0062710431 -453.15819 0 169400 -453.15819 -453.15819 -0.019340565 -0.03424372 -0.012262544 -0.01151543 -453.15819 0 169500 -453.15819 -453.15819 0.02074523 0.027387975 0.014220114 0.020627602 -453.15819 0 169600 -453.15819 -453.15819 -6.5899964e-06 1.9592039e-05 -1.9299109e-05 -2.006292e-05 -453.15819 0 169700 -453.15819 -453.15819 -1.3805879e-05 -1.2931803e-05 -1.0616546e-05 -1.7869289e-05 -453.15819 0 169730 -453.15819 -453.15819 5.2288138e-07 3.592499e-06 -1.0313609e-06 -9.9249397e-07 -453.15819 0 Loop time of 0.917934 on 1 procs for 947 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.156980264 -453.158191801 -453.158191801 Force two-norm initial, final = 0.740978 4.16805e-09 Force max component initial, final = 0.725012 3.81302e-09 Final line search alpha, max atom move = 1 3.81302e-09 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69718 | 0.69718 | 0.69718 | 0.0 | 75.95 Neigh | 0.099079 | 0.099079 | 0.099079 | 0.0 | 10.79 Comm | 0.032506 | 0.032506 | 0.032506 | 0.0 | 3.54 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.03 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.11 Other | | 0.08788 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 218 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169730 -453.12083 -453.12083 253.27573 328.5827 37.485565 393.75893 -453.12083 0 169800 -453.12238 -453.12238 7.0619223 -2.2170564 0.10382489 23.298998 -453.12238 0 169900 -453.12242 -453.12242 12.357669 23.778302 14.53046 -1.2357549 -453.12242 0 170000 -453.12243 -453.12243 -0.90659668 0.7470047 -1.2490187 -2.217776 -453.12243 0 170100 -453.12243 -453.12243 0.37167746 1.5308162 -0.33618168 -0.079602116 -453.12243 0 170200 -453.12243 -453.12243 -0.044072658 -0.060971834 -0.022931184 -0.048314957 -453.12243 0 170300 -453.12243 -453.12243 -0.036055486 -0.033181337 -0.051301873 -0.023683246 -453.12243 0 Loop time of 0.580246 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.120828127 -453.122429834 -453.122429834 Force two-norm initial, final = 0.57123 7.21729e-05 Force max component initial, final = 0.418043 5.44797e-05 Final line search alpha, max atom move = 1 5.44797e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40965 | 0.40965 | 0.40965 | 0.0 | 70.60 Neigh | 0.097626 | 0.097626 | 0.097626 | 0.0 | 16.82 Comm | 0.021627 | 0.021627 | 0.021627 | 0.0 | 3.73 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.10 Other | | 0.05067 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 224 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170300 -453.06124 -453.06124 360.41484 310.74364 123.55782 646.94305 -453.06124 0 170400 -453.06437 -453.06437 25.751881 -16.585879 67.586042 26.25548 -453.06437 0 170500 -453.06441 -453.06441 -0.28824695 0.846736 1.2122879 -2.9237647 -453.06441 0 170600 -453.06442 -453.06442 0.33268986 0.36918477 0.21523328 0.41365155 -453.06442 0 170700 -453.06442 -453.06442 0.035738136 0.043964992 0.053249376 0.010000039 -453.06442 0 170800 -453.06442 -453.06442 0.40090116 -0.0071190122 0.94949533 0.26032718 -453.06442 0 170900 -453.06442 -453.06442 0.0072822574 -0.0020892516 0.011208916 0.012727108 -453.06442 0 171000 -453.06442 -453.06442 0.023834109 0.04602782 0.004310154 0.021164352 -453.06442 0 171100 -453.06442 -453.06442 -3.1132932e-05 2.9836809e-05 -5.2635114e-05 -7.060049e-05 -453.06442 0 171200 -453.06442 -453.06442 -2.4139586e-06 -9.500892e-06 6.1870759e-06 -3.9280597e-06 -453.06442 0 171300 -453.06442 -453.06442 -5.9306632e-07 -3.1766823e-06 8.3401716e-07 5.6346623e-07 -453.06442 0 171400 -453.06442 -453.06442 1.0770718e-07 4.7727633e-07 8.8350294e-07 -1.0376577e-06 -453.06442 0 171500 -453.06442 -453.06442 -3.2810293e-08 -2.8119999e-08 -1.3473676e-08 -5.6837205e-08 -453.06442 0 171588 -453.06442 -453.06442 5.3307677e-09 3.6078251e-09 -7.4840686e-10 1.3132885e-08 -453.06442 0 Loop time of 1.14284 on 1 procs for 1288 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.061239258 -453.064418268 -453.064418268 Force two-norm initial, final = 0.805585 1.57297e-11 Force max component initial, final = 0.686936 1.3943e-11 Final line search alpha, max atom move = 1 1.3943e-11 Iterations, force evaluations = 1288 2589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90546 | 0.90546 | 0.90546 | 0.0 | 79.23 Neigh | 0.086163 | 0.086163 | 0.086163 | 0.0 | 7.54 Comm | 0.039235 | 0.039235 | 0.039235 | 0.0 | 3.43 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.12 Other | | 0.1105 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 194 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171588 -452.98494 -452.98494 493.13966 348.17906 250.49139 880.74853 -452.98494 0 171600 -452.98922 -452.98922 45.443791 -234.16206 241.55132 128.94211 -452.98922 0 171700 -452.99028 -452.99028 29.60513 -7.1392117 28.600175 67.354427 -452.99028 0 171800 -452.99039 -452.99039 -4.8215321 -3.3592898 -3.3565588 -7.7487476 -452.99039 0 171900 -452.99042 -452.99042 -0.45020267 0.28663238 0.37896077 -2.0162012 -452.99042 0 172000 -452.99042 -452.99042 -2.6740259 -3.2641617 -3.5968963 -1.1610199 -452.99042 0 172100 -452.99042 -452.99042 0.44417822 -1.0809304 1.9059112 0.50755389 -452.99042 0 172200 -452.99042 -452.99042 0.35582416 -0.10784673 2.4679944 -1.2926752 -452.99042 0 172300 -452.99042 -452.99042 -0.0032959091 0.076663409 0.055391517 -0.14194265 -452.99042 0 172400 -452.99042 -452.99042 -0.014821937 -0.017075439 -0.014752912 -0.012637458 -452.99042 0 172500 -452.99042 -452.99042 -0.0056506425 0.0052222013 -0.012079465 -0.010094663 -452.99042 0 172600 -452.99042 -452.99042 -0.00091840631 0.00016279749 -0.0018948794 -0.0010231371 -452.99042 0 172681 -452.99042 -452.99042 5.9509111e-05 0.00011982325 -0.0001438716 0.00020257569 -452.99042 0 Loop time of 1.01761 on 1 procs for 1093 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.98493812 -452.990420706 -452.990420706 Force two-norm initial, final = 1.07681 3.04369e-07 Force max component initial, final = 0.935388 2.15103e-07 Final line search alpha, max atom move = 1 2.15103e-07 Iterations, force evaluations = 1093 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7791 | 0.7791 | 0.7791 | 0.0 | 76.56 Neigh | 0.10461 | 0.10461 | 0.10461 | 0.0 | 10.28 Comm | 0.035807 | 0.035807 | 0.035807 | 0.0 | 3.52 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.12 Other | | 0.09671 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 256 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172681 -452.90708 -452.90708 682.67313 483.85136 422.64974 1141.5183 -452.90708 0 172700 -452.91482 -452.91482 -360.67093 -441.6035 -97.237029 -543.17225 -452.91482 0 172800 -452.91634 -452.91634 -17.37765 -18.166816 -20.531502 -13.434632 -452.91634 0 172900 -452.91639 -452.91639 45.298081 42.243991 42.802031 50.84822 -452.91639 0 173000 -452.91641 -452.91641 8.5808447 20.546432 18.894358 -13.698255 -452.91641 0 173100 -452.91642 -452.91642 -2.4329727 -2.8988935 -2.8554364 -1.544588 -452.91642 0 173200 -452.91642 -452.91642 7.6195705 8.8591991 8.3638735 5.6356388 -452.91642 0 173300 -452.91643 -452.91643 3.3839875 3.6390441 3.0682258 3.4446926 -452.91643 0 173400 -452.91643 -452.91643 0.74697785 1.1617806 1.1438981 -0.064745161 -452.91643 0 173500 -452.91643 -452.91643 0.048472678 0.015495781 0.034868176 0.095054078 -452.91643 0 173600 -452.91643 -452.91643 0.01227535 0.0080744412 0.0038078603 0.024943748 -452.91643 0 173700 -452.91643 -452.91643 -0.00090042699 -0.0024095054 0.00017723733 -0.00046901293 -452.91643 0 173800 -452.91643 -452.91643 0.00014892841 5.290243e-06 0.00024380625 0.00019768875 -452.91643 0 173900 -452.91643 -452.91643 2.0656427e-05 4.0489842e-05 9.2923028e-07 2.0550209e-05 -452.91643 0 174000 -452.91643 -452.91643 -1.0608578e-06 -8.7686484e-07 -1.5396052e-06 -7.6610335e-07 -452.91643 0 174009 -452.91643 -452.91643 4.2079793e-08 -6.2263676e-07 5.9745603e-07 1.514201e-07 -452.91643 0 Loop time of 1.36787 on 1 procs for 1328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.907082114 -452.916426459 -452.916426459 Force two-norm initial, final = 1.42879 9.91071e-10 Force max component initial, final = 1.21274 6.61926e-10 Final line search alpha, max atom move = 1 6.61926e-10 Iterations, force evaluations = 1328 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98956 | 0.98956 | 0.98956 | 0.0 | 72.34 Neigh | 0.20036 | 0.20036 | 0.20036 | 0.0 | 14.65 Comm | 0.050847 | 0.050847 | 0.050847 | 0.0 | 3.72 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.02 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.11 Other | | 0.1253 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 447 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174009 -452.83263 -452.83263 440.53842 133.77981 215.78893 972.04651 -452.83263 0 174100 -452.83853 -452.83853 9.8879888 10.096464 24.153634 -4.586131 -452.83853 0 174200 -452.83863 -452.83863 -1.5441338 -6.6462934 -6.353613 8.3675051 -452.83863 0 174300 -452.83864 -452.83864 -0.40153272 -1.6688814 -1.6202616 2.0845449 -452.83864 0 174400 -452.83865 -452.83865 1.0339656 -1.0751497 -5.985715 10.162761 -452.83865 0 174500 -452.83865 -452.83865 0.64852404 1.4517778 0.90499895 -0.41120461 -452.83865 0 174600 -452.83865 -452.83865 -3.4308398 -5.5543582 2.4146954 -7.1528567 -452.83865 0 174700 -452.83865 -452.83865 0.66933226 1.1554355 0.40972096 0.44284031 -452.83865 0 174800 -452.83866 -452.83866 0.097330208 0.26559953 0.10861859 -0.082227498 -452.83866 0 174900 -452.83866 -452.83866 -0.10704132 0.088784327 -0.20972023 -0.20018806 -452.83866 0 175000 -452.83866 -452.83866 -0.015890052 0.003362932 -0.032218393 -0.018814694 -452.83866 0 175100 -452.83866 -452.83866 -0.0014073159 -0.0053464894 0.0013611815 -0.00023663977 -452.83866 0 175200 -452.83866 -452.83866 -3.7752993e-05 -9.873537e-05 -2.3283845e-05 8.760237e-06 -452.83866 0 175289 -452.83866 -452.83866 8.3706027e-07 7.2505521e-06 -2.8058398e-06 -1.9335314e-06 -452.83866 0 Loop time of 1.28714 on 1 procs for 1280 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 = -452.832628123 -452.838656117 -452.838656117 Force two-norm initial, final = 1.10306 8.60534e-09 Force max component initial, final = 1.03317 7.70972e-09 Final line search alpha, max atom move = 1 7.70972e-09 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9215 | 0.9215 | 0.9215 | 0.0 | 71.59 Neigh | 0.20007 | 0.20007 | 0.20007 | 0.0 | 15.54 Comm | 0.048012 | 0.048012 | 0.048012 | 0.0 | 3.73 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.11 Other | | 0.1159 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 448 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175289 -452.75945 -452.75945 716.93411 672.50107 432.90663 1045.3946 -452.75945 0 175300 -452.76373 -452.76373 1.9129958 -49.847262 -55.411076 110.99733 -452.76373 0 175400 -452.76502 -452.76502 -2.3866814 -5.0654846 -2.4909358 0.39637612 -452.76502 0 175500 -452.76503 -452.76503 0.90007644 3.5749129 0.34140883 -1.2160924 -452.76503 0 175600 -452.76504 -452.76504 -1.0023656 -2.5125456 -2.0469969 1.5524456 -452.76504 0 175700 -452.76504 -452.76504 0.26921619 1.1551347 -0.43868643 0.091200332 -452.76504 0 175800 -452.76504 -452.76504 0.012138063 -0.0052679285 0.053588215 -0.011906099 -452.76504 0 175900 -452.76504 -452.76504 -0.012307118 -0.019678972 0.0024027656 -0.019645148 -452.76504 0 176000 -452.76504 -452.76504 -0.00092672068 0.0010155505 -0.0016388439 -0.0021568687 -452.76504 0 176100 -452.76504 -452.76504 -0.008387375 -0.0018661369 -0.014624343 -0.0086716449 -452.76504 0 176200 -452.76504 -452.76504 -0.0036382206 -0.00246759 -0.0034703932 -0.0049766787 -452.76504 0 176300 -452.76504 -452.76504 -4.9422564e-05 -9.7457825e-05 4.0967531e-05 -9.1777398e-05 -452.76504 0 176400 -452.76504 -452.76504 4.261352e-07 2.7642215e-06 3.1076133e-06 -4.5934292e-06 -452.76504 0 176500 -452.76504 -452.76504 2.3297834e-08 2.0662589e-07 4.7508672e-07 -6.1181911e-07 -452.76504 0 176600 -452.76504 -452.76504 -2.38501e-08 1.6946797e-08 -4.4265597e-08 -4.4231499e-08 -452.76504 0 176604 -452.76504 -452.76504 -1.1429562e-08 -1.9609086e-08 -8.0500058e-09 -6.6295936e-09 -452.76504 0 Loop time of 1.229 on 1 procs for 1315 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 = -452.75944776 -452.765039514 -452.765039514 Force two-norm initial, final = 1.43534 2.64798e-11 Force max component initial, final = 1.1114 2.08542e-11 Final line search alpha, max atom move = 1 2.08542e-11 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99926 | 0.99926 | 0.99926 | 0.0 | 81.31 Neigh | 0.073599 | 0.073599 | 0.073599 | 0.0 | 5.99 Comm | 0.039242 | 0.039242 | 0.039242 | 0.0 | 3.19 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.02 Modify | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.11 Other | | 0.1153 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 168 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176604 -452.68937 -452.68937 344.05844 66.655052 193.3967 772.12356 -452.68937 0 176700 -452.69276 -452.69276 28.780417 3.0426478 18.415191 64.883411 -452.69276 0 176800 -452.6928 -452.6928 -18.414674 -10.726058 -27.70261 -16.815355 -452.6928 0 176900 -452.69281 -452.69281 1.025677 1.1471108 1.021564 0.90835631 -452.69281 0 177000 -452.69281 -452.69281 -1.3595255 -2.93771 0.019325678 -1.1601922 -452.69281 0 177100 -452.69281 -452.69281 -0.58173314 -1.2024611 0.41272176 -0.95546008 -452.69281 0 177200 -452.69281 -452.69281 -0.12469548 -0.019468005 0.040553591 -0.39517204 -452.69281 0 177300 -452.69281 -452.69281 0.058713635 -0.0058358653 0.089721575 0.092255196 -452.69281 0 177315 -452.69281 -452.69281 -0.0019056575 -0.0072897289 0.041089047 -0.039516291 -452.69281 0 Loop time of 0.808939 on 1 procs for 711 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 = -452.689373426 -452.692810514 -452.692810514 Force two-norm initial, final = 0.880589 6.24417e-05 Force max component initial, final = 0.821135 4.37047e-05 Final line search alpha, max atom move = 1 4.37047e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58739 | 0.58739 | 0.58739 | 0.0 | 72.61 Neigh | 0.11741 | 0.11741 | 0.11741 | 0.0 | 14.51 Comm | 0.026664 | 0.026664 | 0.026664 | 0.0 | 3.30 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.10 Other | | 0.07655 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 204 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177315 -452.62109 -452.62109 339.08427 63.517709 238.09225 715.64287 -452.62109 0 177400 -452.62392 -452.62392 0.33812397 -8.2712531 -3.3892997 12.674925 -452.62392 0 177500 -452.62398 -452.62398 0.43253414 -4.1252316 -5.0115773 10.434411 -452.62398 0 177600 -452.624 -452.624 -1.4489704 -1.7700201 -2.2254996 -0.35139148 -452.624 0 177700 -452.624 -452.624 -0.0383503 0.9545299 0.67851446 -1.7480953 -452.624 0 177800 -452.624 -452.624 -2.3163249 -1.5869406 -2.2167541 -3.1452799 -452.624 0 177900 -452.624 -452.624 -0.75804738 -0.84592335 -0.52849116 -0.89972762 -452.624 0 178000 -452.624 -452.624 0.0047786891 0.0056006174 0.016535279 -0.0077998296 -452.624 0 178004 -452.624 -452.624 0.091374555 0.068671823 0.11742316 0.088028679 -452.624 0 Loop time of 0.671739 on 1 procs for 689 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 = -452.621093222 -452.624001375 -452.624001375 Force two-norm initial, final = 0.832461 0.000179595 Force max component initial, final = 0.761226 0.000124918 Final line search alpha, max atom move = 1 0.000124918 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49108 | 0.49108 | 0.49108 | 0.0 | 73.11 Neigh | 0.095092 | 0.095092 | 0.095092 | 0.0 | 14.16 Comm | 0.0245 | 0.0245 | 0.0245 | 0.0 | 3.65 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.10 Other | | 0.06025 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 222 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178004 -452.56029 -452.56029 368.55577 81.894974 359.60222 664.17012 -452.56029 0 178100 -452.56278 -452.56278 100.87699 97.548786 103.75743 101.32474 -452.56278 0 178200 -452.56282 -452.56282 6.1271521 2.0977308 10.884443 5.3992826 -452.56282 0 178300 -452.56283 -452.56283 0.7300715 0.42013453 0.16501772 1.6050622 -452.56283 0 178400 -452.56283 -452.56283 -1.0704901 -0.45820938 -1.9059548 -0.84730606 -452.56283 0 178500 -452.56283 -452.56283 -0.49877804 -0.26321597 -0.26635212 -0.96676604 -452.56283 0 178600 -452.56283 -452.56283 0.026804838 0.0031652222 0.063275218 0.013974073 -452.56283 0 178700 -452.56283 -452.56283 0.0141564 0.033062315 0.019069989 -0.0096631025 -452.56283 0 178759 -452.56283 -452.56283 0.0017039051 0.0018172626 0.0018744854 0.0014199674 -452.56283 0 Loop time of 0.720427 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.560290539 -452.562834648 -452.562834648 Force two-norm initial, final = 0.831146 3.80685e-06 Force max component initial, final = 0.706624 1.99437e-06 Final line search alpha, max atom move = 1 1.99437e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53331 | 0.53331 | 0.53331 | 0.0 | 74.03 Neigh | 0.094156 | 0.094156 | 0.094156 | 0.0 | 13.07 Comm | 0.026154 | 0.026154 | 0.026154 | 0.0 | 3.63 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.11 Other | | 0.06587 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 210 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178759 -452.50948 -452.50948 236.46314 43.202589 170.84164 495.34518 -452.50948 0 178800 -452.51078 -452.51078 -26.857884 1.1019161 10.153379 -91.828948 -452.51078 0 178900 -452.51092 -452.51092 -15.100331 -16.387823 -8.7856598 -20.127511 -452.51092 0 179000 -452.51094 -452.51094 -0.063172677 -3.0545296 2.9879107 -0.12289905 -452.51094 0 179100 -452.51094 -452.51094 0.40383498 0.98956818 -0.058223883 0.28016064 -452.51094 0 179200 -452.51094 -452.51094 0.30744411 -0.39788397 0.74282429 0.577392 -452.51094 0 179300 -452.51094 -452.51094 0.00021295372 -0.0080080624 0.0033311016 0.0053158219 -452.51094 0 179400 -452.51094 -452.51094 -0.02932198 -0.004584697 -0.040940873 -0.042440368 -452.51094 0 179469 -452.51094 -452.51094 6.4524998e-05 -0.0016362831 0.0020937208 -0.00026386273 -452.51094 0 Loop time of 0.718367 on 1 procs for 710 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 = -452.509484338 -452.510939923 -452.510939923 Force two-norm initial, final = 0.578197 3.08083e-06 Force max component initial, final = 0.527135 2.22827e-06 Final line search alpha, max atom move = 1 2.22827e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50706 | 0.50706 | 0.50706 | 0.0 | 70.58 Neigh | 0.12059 | 0.12059 | 0.12059 | 0.0 | 16.79 Comm | 0.026975 | 0.026975 | 0.026975 | 0.0 | 3.76 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.11 Other | | 0.06284 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 266 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179469 -452.46542 -452.46542 142.62151 38.492742 40.053773 349.31803 -452.46542 0 179500 -452.46606 -452.46606 48.335785 70.685007 35.248544 39.073805 -452.46606 0 179600 -452.46612 -452.46612 -1.4849037 0.035779112 -3.3937068 -1.0967833 -452.46612 0 179700 -452.46612 -452.46612 3.5272374 3.0597904 4.2467039 3.2752178 -452.46612 0 179800 -452.46612 -452.46612 -0.018473752 0.2176521 0.70590614 -0.9789795 -452.46612 0 179900 -452.46612 -452.46612 -0.032966867 -0.078774236 -0.0073728935 -0.012753472 -452.46612 0 180000 -452.46612 -452.46612 -0.0086906933 0.00066843304 -0.014839984 -0.011900529 -452.46612 0 180100 -452.46612 -452.46612 -0.0019966761 -0.0031043621 -0.00071483554 -0.0021708308 -452.46612 0 180200 -452.46612 -452.46612 -0.0002680575 -0.0023530131 0.0027387717 -0.0011899311 -452.46612 0 180300 -452.46612 -452.46612 3.7599508e-06 -2.2959307e-06 7.3333897e-06 6.2423934e-06 -452.46612 0 180400 -452.46612 -452.46612 -3.7879569e-08 -3.3426464e-08 -2.8787127e-08 -5.1425116e-08 -452.46612 0 180472 -452.46612 -452.46612 -1.1068356e-08 -2.6148806e-08 -6.0212145e-08 5.3155884e-08 -452.46612 0 Loop time of 0.918948 on 1 procs for 1003 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.465417303 -452.466122784 -452.466122784 Force two-norm initial, final = 0.390007 9.1876e-11 Force max component initial, final = 0.371796 6.40944e-11 Final line search alpha, max atom move = 1 6.40944e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74331 | 0.74331 | 0.74331 | 0.0 | 80.89 Neigh | 0.049422 | 0.049422 | 0.049422 | 0.0 | 5.38 Comm | 0.030992 | 0.030992 | 0.030992 | 0.0 | 3.37 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.12 Other | | 0.09391 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 104 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 : 180472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180472 -452.42902 -452.42902 56.875489 57.796764 -96.958905 209.78861 -452.42902 0 180500 -452.42934 -452.42934 -46.80163 17.965612 -58.118778 -100.25173 -452.42934 0 180600 -452.42937 -452.42937 -0.3054808 1.6142331 0.068168341 -2.5988438 -452.42937 0 180700 -452.42937 -452.42937 -1.0055904 -3.0771524 -1.0182827 1.0786639 -452.42937 0 180800 -452.42937 -452.42937 -2.2909979 -1.8939719 -1.892555 -3.0864668 -452.42937 0 180900 -452.42937 -452.42937 0.0016121806 0.023779911 -0.0067778776 -0.012165492 -452.42937 0 181000 -452.42937 -452.42937 0.031969788 0.41133088 -0.082252236 -0.23316928 -452.42937 0 181100 -452.42937 -452.42937 -0.019546026 -0.015874692 -0.007234702 -0.035528684 -452.42937 0 181117 -452.42937 -452.42937 0.016615161 0.02058786 0.0099077777 0.019349845 -452.42937 0 Loop time of 0.556466 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.429015867 -452.429374043 -452.429374043 Force two-norm initial, final = 0.263226 3.24681e-05 Force max component initial, final = 0.22331 2.19148e-05 Final line search alpha, max atom move = 1 2.19148e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43966 | 0.43966 | 0.43966 | 0.0 | 79.01 Neigh | 0.042902 | 0.042902 | 0.042902 | 0.0 | 7.71 Comm | 0.019238 | 0.019238 | 0.019238 | 0.0 | 3.46 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.12 Other | | 0.05386 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 107 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 : 181117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181117 -452.41119 -452.41119 193.9313 614.26491 -251.72708 219.25607 -452.41119 0 181200 -452.41172 -452.41172 -1.9813227 -1.4207216 -0.54464917 -3.9785973 -452.41172 0 181300 -452.41173 -452.41173 -1.9787871 -0.27615499 -2.3100539 -3.3501524 -452.41173 0 181400 -452.41174 -452.41174 0.40894433 -0.5053742 0.45475227 1.2774549 -452.41174 0 181500 -452.41174 -452.41174 0.038743919 0.067696615 -0.097778395 0.14631354 -452.41174 0 181600 -452.41174 -452.41174 0.071843629 -0.011581522 0.24401448 -0.016902073 -452.41174 0 181693 -452.41174 -452.41174 -0.0038868478 -0.009518124 5.2302334e-05 -0.0021947218 -452.41174 0 Loop time of 0.558589 on 1 procs for 576 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 = -452.411185453 -452.411736022 -452.411736022 Force two-norm initial, final = 0.74713 1.11939e-05 Force max component initial, final = 0.653889 1.01279e-05 Final line search alpha, max atom move = 1 1.01279e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40326 | 0.40326 | 0.40326 | 0.0 | 72.19 Neigh | 0.083745 | 0.083745 | 0.083745 | 0.0 | 14.99 Comm | 0.020695 | 0.020695 | 0.020695 | 0.0 | 3.70 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.11 Other | | 0.05017 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 174 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181693 -452.41138 -452.41138 -41.249595 -74.007348 -26.681798 -23.059638 -452.41138 0 181700 -452.41138 -452.41138 16.581921 7.1842699 -2.7235464 45.285041 -452.41138 0 181800 -452.41138 -452.41138 -0.21439321 0.036532148 -0.40223373 -0.27747806 -452.41138 0 181900 -452.41138 -452.41138 -0.052532428 -0.05334529 -0.051535575 -0.052716418 -452.41138 0 182000 -452.41138 -452.41138 -0.025538747 -0.013593364 -0.037446692 -0.025576185 -452.41138 0 182082 -452.41138 -452.41138 -0.00041439722 -0.0034361197 -0.0055905559 0.0077834839 -452.41138 0 Loop time of 0.333344 on 1 procs for 389 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 = -452.411379347 -452.411384823 -452.411384823 Force two-norm initial, final = 0.0875792 1.11997e-05 Force max component initial, final = 0.0787906 8.28623e-06 Final line search alpha, max atom move = 1 8.28623e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28261 | 0.28261 | 0.28261 | 0.0 | 84.78 Neigh | 0.0038588 | 0.0038588 | 0.0038588 | 0.0 | 1.16 Comm | 0.010755 | 0.010755 | 0.010755 | 0.0 | 3.23 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.12 Other | | 0.03564 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 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 : 182082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182082 -452.4256 -452.4256 -167.55149 -504.32908 192.71438 -191.03979 -452.4256 0 182100 -452.42591 -452.42591 22.837653 38.981888 37.140493 -7.6094231 -452.42591 0 182200 -452.42598 -452.42598 -1.2281233 1.3691176 1.9467679 -7.0002554 -452.42598 0 182300 -452.42598 -452.42598 9.8632652 14.304198 16.029516 -0.74391846 -452.42598 0 182400 -452.42598 -452.42598 0.038595172 0.56816556 0.061380054 -0.5137601 -452.42598 0 182500 -452.42599 -452.42599 -0.023523207 0.16055311 0.007442487 -0.23856522 -452.42599 0 182600 -452.42599 -452.42599 0.24331324 0.12363071 0.32456561 0.28174341 -452.42599 0 182700 -452.42599 -452.42599 -0.024309154 -0.030651521 -0.0037016289 -0.038574313 -452.42599 0 182800 -452.42599 -452.42599 -0.0081966239 0.0047642694 -0.019678251 -0.0096758905 -452.42599 0 182900 -452.42599 -452.42599 -0.0012479328 -0.00091233212 -0.002185989 -0.00064547737 -452.42599 0 182992 -452.42599 -452.42599 3.7882552e-05 3.0530681e-05 -2.4531704e-05 0.00010764868 -452.42599 0 Loop time of 0.834066 on 1 procs for 910 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 = -452.425599697 -452.42598545 -452.42598545 Force two-norm initial, final = 0.612472 1.63226e-07 Force max component initial, final = 0.536911 1.14594e-07 Final line search alpha, max atom move = 1 1.14594e-07 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62395 | 0.62395 | 0.62395 | 0.0 | 74.81 Neigh | 0.10129 | 0.10129 | 0.10129 | 0.0 | 12.14 Comm | 0.030191 | 0.030191 | 0.030191 | 0.0 | 3.62 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.11 Other | | 0.0775 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 238 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182992 -452.46185 -452.46185 -120.54175 -112.7116 -7.1699504 -241.74371 -452.46185 0 183000 -452.46207 -452.46207 -41.086977 -1.4157186 34.795772 -156.64098 -452.46207 0 183100 -452.46217 -452.46217 -6.5137672 5.2474352 -5.2543198 -19.534417 -452.46217 0 183200 -452.46217 -452.46217 0.17221585 -0.86727368 -0.46136523 1.8452865 -452.46217 0 183300 -452.46217 -452.46217 -1.380244 -0.35622703 -1.023383 -2.7611221 -452.46217 0 183400 -452.46217 -452.46217 -0.0097516664 0.19176013 0.0054459727 -0.22646111 -452.46217 0 183500 -452.46217 -452.46217 -0.066547831 -0.063779963 -0.041410111 -0.094453418 -452.46217 0 Loop time of 0.484034 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.461853857 -452.462170836 -452.462170836 Force two-norm initial, final = 0.292597 0.000140667 Force max component initial, final = 0.257336 0.00010055 Final line search alpha, max atom move = 1 0.00010055 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36067 | 0.36067 | 0.36067 | 0.0 | 74.51 Neigh | 0.059916 | 0.059916 | 0.059916 | 0.0 | 12.38 Comm | 0.01744 | 0.01744 | 0.01744 | 0.0 | 3.60 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.11 Other | | 0.04537 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 148 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183500 -452.50555 -452.50555 -164.02177 -26.226313 -117.10889 -348.7301 -452.50555 0 183600 -452.50622 -452.50622 -4.5442587 -8.2167474 3.7846187 -9.2006474 -452.50622 0 183700 -452.50623 -452.50623 -1.4098539 -1.6539822 -2.7819803 0.20640079 -452.50623 0 183800 -452.50623 -452.50623 0.41471782 1.5260292 -0.40095838 0.11908261 -452.50623 0 183900 -452.50623 -452.50623 -0.40190761 -0.79184872 -0.14265561 -0.27121851 -452.50623 0 184000 -452.50623 -452.50623 0.0015354573 -0.00078260152 0.00047644318 0.0049125304 -452.50623 0 184100 -452.50623 -452.50623 0.00019838096 0.00077325086 -9.2525162e-05 -8.5582831e-05 -452.50623 0 184200 -452.50623 -452.50623 3.0243761e-05 -8.9281458e-05 0.00018748611 -7.4733675e-06 -452.50623 0 184300 -452.50623 -452.50623 1.1992819e-08 -2.9240513e-08 -1.1017674e-07 1.7539571e-07 -452.50623 0 184344 -452.50623 -452.50623 8.0680248e-07 8.5185238e-07 8.3925404e-07 7.2930103e-07 -452.50623 0 Loop time of 0.78187 on 1 procs for 844 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 = -452.505546456 -452.506231301 -452.506231301 Force two-norm initial, final = 0.404866 1.50098e-09 Force max component initial, final = 0.371199 9.06566e-10 Final line search alpha, max atom move = 1 9.06566e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5908 | 0.5908 | 0.5908 | 0.0 | 75.56 Neigh | 0.08813 | 0.08813 | 0.08813 | 0.0 | 11.27 Comm | 0.027956 | 0.027956 | 0.027956 | 0.0 | 3.58 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.12 Other | | 0.07392 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 186 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184344 -452.5553 -452.5553 -142.99531 5.7712086 -23.91097 -410.84616 -452.5553 0 184400 -452.55625 -452.55625 -6.6212903 -8.2080528 -5.7817495 -5.8740686 -452.55625 0 184500 -452.55629 -452.55629 0.6934459 -0.51762255 -0.9488834 3.5468437 -452.55629 0 184600 -452.5563 -452.5563 8.6633649 8.1628293 10.255189 7.5720762 -452.5563 0 184700 -452.5563 -452.5563 0.32785175 -0.3411339 1.6389801 -0.31429091 -452.5563 0 184800 -452.5563 -452.5563 1.2330869 1.1447093 1.1341674 1.4203841 -452.5563 0 184900 -452.5563 -452.5563 -0.026330754 -0.06876965 0.012772574 -0.022995185 -452.5563 0 185000 -452.5563 -452.5563 -0.012913515 0.001557329 -0.031207366 -0.0090905077 -452.5563 0 185100 -452.5563 -452.5563 0.00030726015 0.00051919111 0.0004495367 -4.6947351e-05 -452.5563 0 185200 -452.5563 -452.5563 -8.2984423e-06 -7.0278802e-05 -6.0331973e-05 0.00010571545 -452.5563 0 185300 -452.5563 -452.5563 -6.2874302e-06 8.5534325e-07 8.0523796e-06 -2.7770014e-05 -452.5563 0 185400 -452.5563 -452.5563 -1.4982182e-06 -1.3644714e-06 -1.5652189e-06 -1.5649644e-06 -452.5563 0 185500 -452.5563 -452.5563 1.7307227e-07 2.3018481e-07 7.2996482e-10 2.8830202e-07 -452.5563 0 185520 -452.5563 -452.5563 2.0944981e-08 1.4296981e-09 5.1551327e-08 9.8539186e-09 -452.5563 0 Loop time of 1.07223 on 1 procs for 1176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.555303431 -452.55630129 -452.55630129 Force two-norm initial, final = 0.453127 5.65882e-11 Force max component initial, final = 0.43727 5.48608e-11 Final line search alpha, max atom move = 1 5.48608e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8339 | 0.8339 | 0.8339 | 0.0 | 77.77 Neigh | 0.094141 | 0.094141 | 0.094141 | 0.0 | 8.78 Comm | 0.037513 | 0.037513 | 0.037513 | 0.0 | 3.50 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.12 Other | | 0.1052 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 210 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185520 -452.61391 -452.61391 -381.33071 -83.433903 -428.57175 -631.98648 -452.61391 0 185600 -452.61629 -452.61629 -4.024536 0.87891193 -4.5171317 -8.4353881 -452.61629 0 185700 -452.61635 -452.61635 -4.9036267 -4.8457195 -8.9317809 -0.93337958 -452.61635 0 185800 -452.61637 -452.61637 -1.1750677 0.48862529 0.3048958 -4.3187241 -452.61637 0 185900 -452.61638 -452.61638 2.6662348 2.5973233 2.922666 2.4787153 -452.61638 0 186000 -452.61638 -452.61638 -0.32737413 -0.089368798 -0.23236215 -0.66039144 -452.61638 0 186100 -452.61638 -452.61638 0.061040488 -0.0048167759 0.15063048 0.037307762 -452.61638 0 186200 -452.61638 -452.61638 0.0022049554 0.0041167932 -0.0013724124 0.0038704853 -452.61638 0 186295 -452.61638 -452.61638 -4.4328361e-05 -3.3259282e-05 -3.6132534e-05 -6.3593267e-05 -452.61638 0 Loop time of 0.807106 on 1 procs for 775 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 = -452.613909651 -452.616375435 -452.616375435 Force two-norm initial, final = 0.837978 1.96915e-07 Force max component initial, final = 0.672555 6.76748e-08 Final line search alpha, max atom move = 1 6.76748e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56707 | 0.56707 | 0.56707 | 0.0 | 70.26 Neigh | 0.13471 | 0.13471 | 0.13471 | 0.0 | 16.69 Comm | 0.031326 | 0.031326 | 0.031326 | 0.0 | 3.88 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.11 Other | | 0.07301 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 298 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186295 -452.68129 -452.68129 -182.29166 40.768481 -277.41508 -310.22838 -452.68129 0 186300 -452.68268 -452.68268 -430.96596 -423.47138 -553.11592 -316.31059 -452.68268 0 186400 -452.68322 -452.68322 -4.4166852 4.1585518 -2.4206574 -14.98795 -452.68322 0 186500 -452.68326 -452.68326 4.452056 6.634485 4.9611286 1.7605546 -452.68326 0 186600 -452.68326 -452.68326 -6.6185328 -8.2467638 -8.2981894 -3.3106453 -452.68326 0 186700 -452.68326 -452.68326 1.1016204 -1.5958333 1.6104849 3.2902096 -452.68326 0 186800 -452.68326 -452.68326 -0.15588603 0.11904042 -0.55698929 -0.029709232 -452.68326 0 186900 -452.68326 -452.68326 0.035490109 0.028468685 0.028729457 0.049272185 -452.68326 0 187000 -452.68326 -452.68326 -0.17525818 -0.17650574 -0.1397115 -0.2095573 -452.68326 0 187100 -452.68326 -452.68326 0.0051273549 0.0080131024 0.0039210968 0.0034478656 -452.68326 0 187200 -452.68326 -452.68326 0.004372393 0.00024988736 0.0034391762 0.0094281156 -452.68326 0 187300 -452.68326 -452.68326 0.0060015509 -0.00020348628 0.0057097402 0.012498399 -452.68326 0 187400 -452.68326 -452.68326 7.3696899e-05 0.00010102274 0.00010065831 1.9409639e-05 -452.68326 0 187500 -452.68326 -452.68326 7.1861399e-07 7.1015441e-07 7.2531047e-07 7.2037708e-07 -452.68326 0 187588 -452.68326 -452.68326 -1.5944652e-07 -2.9183307e-07 -1.1664553e-07 -6.9860959e-08 -452.68326 0 Loop time of 1.20172 on 1 procs for 1293 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 = -452.681294869 -452.683261626 -452.683261626 Force two-norm initial, final = 0.478091 3.49694e-10 Force max component initial, final = 0.330063 3.10377e-10 Final line search alpha, max atom move = 1 3.10377e-10 Iterations, force evaluations = 1293 2601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94257 | 0.94257 | 0.94257 | 0.0 | 78.44 Neigh | 0.094507 | 0.094507 | 0.094507 | 0.0 | 7.86 Comm | 0.042611 | 0.042611 | 0.042611 | 0.0 | 3.55 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.12 Other | | 0.1204 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 209 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187588 -452.75253 -452.75253 -630.58707 -256.17513 -216.67801 -1418.9081 -452.75253 0 187600 -452.7588 -452.7588 -36.294068 -201.53636 -147.62618 240.28033 -452.7588 0 187700 -452.76225 -452.76225 11.931532 -8.0043712 -0.30829785 44.107265 -452.76225 0 187800 -452.76254 -452.76254 -7.6022077 -12.055015 -4.5784198 -6.173188 -452.76254 0 187900 -452.76261 -452.76261 1.9156453 2.1743082 1.8486205 1.7240072 -452.76261 0 188000 -452.76262 -452.76262 -3.4642553 -3.7871042 -1.6613672 -4.9442943 -452.76262 0 188100 -452.76262 -452.76262 0.54308818 0.21864994 0.8342529 0.57636169 -452.76262 0 188200 -452.76262 -452.76262 -0.47333305 -0.40623866 -0.65460791 -0.35915257 -452.76262 0 188300 -452.76262 -452.76262 -0.0020292775 -0.0062832028 -0.0084681431 0.0086635133 -452.76262 0 188400 -452.76262 -452.76262 0.0030035485 -0.0024358591 0.0070085193 0.0044379852 -452.76262 0 188500 -452.76262 -452.76262 0.0021005063 0.0040052234 0.0012083931 0.0010879025 -452.76262 0 188579 -452.76262 -452.76262 -0.00037511409 -0.00042825364 -0.00037700789 -0.00032008073 -452.76262 0 Loop time of 0.996965 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.752528832 -452.762622129 -452.762622129 Force two-norm initial, final = 1.57549 7.82718e-07 Force max component initial, final = 1.50937 4.55202e-07 Final line search alpha, max atom move = 1 4.55202e-07 Iterations, force evaluations = 991 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7174 | 0.7174 | 0.7174 | 0.0 | 71.96 Neigh | 0.14927 | 0.14927 | 0.14927 | 0.0 | 14.97 Comm | 0.037421 | 0.037421 | 0.037421 | 0.0 | 3.75 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.10 Other | | 0.09164 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 333 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188579 -452.85195 -452.85195 -647.7974 -453.03128 -337.06697 -1153.294 -452.85195 0 188600 -452.85766 -452.85766 -184.1357 -259.06629 -218.98238 -74.358411 -452.85766 0 188700 -452.85945 -452.85945 4.6351474 56.524222 -59.205436 16.586656 -452.85945 0 188800 -452.85954 -452.85954 5.380966 -1.4016794 -3.2436009 20.788178 -452.85954 0 188900 -452.85958 -452.85958 24.209754 10.382736 8.9368868 53.309639 -452.85958 0 189000 -452.85959 -452.85959 -0.54824085 -1.1711216 0.0022857803 -0.47588675 -452.85959 0 189100 -452.85959 -452.85959 -13.068737 -16.986656 -12.18576 -10.033796 -452.85959 0 189200 -452.85959 -452.85959 1.3869821 -0.14295286 3.1779664 1.1259328 -452.85959 0 189300 -452.85959 -452.85959 -0.008150364 -0.04394976 -0.032073212 0.05157188 -452.85959 0 189400 -452.85959 -452.85959 0.0047156333 0.0012253403 0.0067633867 0.006158173 -452.85959 0 189436 -452.85959 -452.85959 0.000139453 0.0001843577 7.7436752e-05 0.00015656454 -452.85959 0 Loop time of 0.917433 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.851952355 -452.859588491 -452.859588491 Force two-norm initial, final = 1.39869 3.67919e-07 Force max component initial, final = 1.22624 1.95926e-07 Final line search alpha, max atom move = 1 1.95926e-07 Iterations, force evaluations = 857 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60862 | 0.60862 | 0.60862 | 0.0 | 66.34 Neigh | 0.1931 | 0.1931 | 0.1931 | 0.0 | 21.05 Comm | 0.036544 | 0.036544 | 0.036544 | 0.0 | 3.98 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.10 Other | | 0.07805 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 440 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189436 -452.9611 -452.9611 -443.54872 -191.62582 -244.80223 -894.21812 -452.9611 0 189500 -452.96636 -452.96636 34.753728 53.37152 56.091005 -5.2013397 -452.96636 0 189600 -452.96664 -452.96664 65.11752 111.81132 -2.6477292 86.188971 -452.96664 0 189700 -452.96674 -452.96674 -1.8581372 2.5761253 -5.1535863 -2.9969507 -452.96674 0 189800 -452.96674 -452.96674 0.73422671 1.9904406 1.8975978 -1.6853582 -452.96674 0 189900 -452.96674 -452.96674 -0.0097827985 0.15799858 0.060802172 -0.24814915 -452.96674 0 189962 -452.96674 -452.96674 0.067315454 0.063887269 0.06372805 0.074331043 -452.96674 0 Loop time of 0.600507 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.961102906 -452.966737714 -452.966737714 Force two-norm initial, final = 1.0445 0.000135008 Force max component initial, final = 0.950381 7.90174e-05 Final line search alpha, max atom move = 1 7.90174e-05 Iterations, force evaluations = 526 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39159 | 0.39159 | 0.39159 | 0.0 | 65.21 Neigh | 0.13308 | 0.13308 | 0.13308 | 0.0 | 22.16 Comm | 0.024326 | 0.024326 | 0.024326 | 0.0 | 4.05 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.05085 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 308 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189962 -453.06546 -453.06546 -440.95941 -259.61928 -300.23197 -763.02698 -453.06546 0 190000 -453.0705 -453.0705 -24.405722 -28.232488 -10.530461 -34.454216 -453.0705 0 190100 -453.07091 -453.07091 7.131326 9.5191875 10.638253 1.2365376 -453.07091 0 190200 -453.07095 -453.07095 -1.4906674 2.5191712 3.8512692 -10.842443 -453.07095 0 190300 -453.07097 -453.07097 -0.51548237 0.70520996 -1.1150216 -1.1366355 -453.07097 0 190400 -453.07097 -453.07097 2.8067491 6.0044551 1.7886799 0.62711224 -453.07097 0 190500 -453.07097 -453.07097 -2.1828552 -2.2927158 -2.3668904 -1.8889593 -453.07097 0 190600 -453.07097 -453.07097 -0.1856743 -0.14296295 0.079410392 -0.49347033 -453.07097 0 190700 -453.07097 -453.07097 0.4937942 1.3650625 -0.32603223 0.44235233 -453.07097 0 190799 -453.07097 -453.07097 -0.00047509964 -0.0071731638 0.004653176 0.0010946889 -453.07097 0 Loop time of 0.858359 on 1 procs for 837 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 = -453.065462693 -453.070974631 -453.070974631 Force two-norm initial, final = 0.956184 1.02489e-05 Force max component initial, final = 0.810724 7.61822e-06 Final line search alpha, max atom move = 1 7.61822e-06 Iterations, force evaluations = 837 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58592 | 0.58592 | 0.58592 | 0.0 | 68.26 Neigh | 0.16274 | 0.16274 | 0.16274 | 0.0 | 18.96 Comm | 0.033857 | 0.033857 | 0.033857 | 0.0 | 3.94 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.11 Other | | 0.07476 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 366 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190799 -453.17115 -453.17115 -268.16523 -138.79194 -229.42658 -436.27718 -453.17115 0 190800 -453.17118 -453.17118 119.75504 211.55797 136.60325 11.10388 -453.17118 0 190900 -453.17475 -453.17475 4.2960555 -1.8808679 -4.1616422 18.930677 -453.17475 0 191000 -453.1748 -453.1748 -20.600098 -37.943808 -32.187242 8.330755 -453.1748 0 191100 -453.17481 -453.17481 4.0835667 5.0180724 5.1675641 2.0650635 -453.17481 0 191200 -453.17482 -453.17482 -0.70497095 -1.3254077 -0.13555869 -0.65394646 -453.17482 0 191300 -453.17482 -453.17482 0.17025527 -0.015519352 0.11836114 0.40792403 -453.17482 0 191400 -453.17482 -453.17482 0.029462506 0.038766026 0.059961561 -0.010340068 -453.17482 0 191481 -453.17482 -453.17482 -0.18268044 -0.15720999 -0.22061326 -0.17021807 -453.17482 0 Loop time of 0.717106 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.171148714 -453.174820729 -453.174820729 Force two-norm initial, final = 0.596584 0.000340108 Force max component initial, final = 0.463409 0.000234289 Final line search alpha, max atom move = 1 0.000234289 Iterations, force evaluations = 682 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47779 | 0.47779 | 0.47779 | 0.0 | 66.63 Neigh | 0.14831 | 0.14831 | 0.14831 | 0.0 | 20.68 Comm | 0.028923 | 0.028923 | 0.028923 | 0.0 | 4.03 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.11 Other | | 0.06121 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 372 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191481 -453.26644 -453.26644 -85.410606 -6.5323339 -98.822094 -150.87739 -453.26644 0 191500 -453.26797 -453.26797 7.9084016 1.5961844 -1.0003333 23.129354 -453.26797 0 191600 -453.26803 -453.26803 -13.04441 -8.5458897 -5.458803 -25.128539 -453.26803 0 191700 -453.26804 -453.26804 1.0542799 1.2885457 1.4331993 0.44109464 -453.26804 0 191800 -453.26804 -453.26804 4.3618798 2.5583684 1.0778467 9.4494242 -453.26804 0 191900 -453.26804 -453.26804 0.075474209 -0.96479158 -1.5189205 2.7101347 -453.26804 0 192000 -453.26804 -453.26804 -0.13892084 0.073424506 0.19434381 -0.68453083 -453.26804 0 192100 -453.26804 -453.26804 0.0039239691 -6.4813088e-05 0.014605492 -0.002768771 -453.26804 0 192163 -453.26804 -453.26804 -0.00094993562 -0.0014656648 -0.0012792433 -0.00010489871 -453.26804 0 Loop time of 0.65117 on 1 procs for 682 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 = -453.266437454 -453.268043763 -453.268043763 Force two-norm initial, final = 0.27193 3.75399e-06 Force max component initial, final = 0.160227 1.55627e-06 Final line search alpha, max atom move = 1 1.55627e-06 Iterations, force evaluations = 682 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46789 | 0.46789 | 0.46789 | 0.0 | 71.85 Neigh | 0.097518 | 0.097518 | 0.097518 | 0.0 | 14.98 Comm | 0.024726 | 0.024726 | 0.024726 | 0.0 | 3.80 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.10 Other | | 0.06024 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 217 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192163 -453.33969 -453.33969 -398.61628 -343.75058 -23.476326 -828.62194 -453.33969 0 192200 -453.34294 -453.34294 21.97635 95.681265 -206.59541 176.8432 -453.34294 0 192300 -453.34323 -453.34323 2.3657115 -20.181338 -6.9038948 34.182368 -453.34323 0 192400 -453.34329 -453.34329 -2.6536519 -0.70408176 0.36577254 -7.6226465 -453.34329 0 192500 -453.34331 -453.34331 -1.7784748 13.710874 -0.09696135 -18.949337 -453.34331 0 192600 -453.34331 -453.34331 2.2788632 -0.3816365 -1.6079029 8.8261289 -453.34331 0 192700 -453.34332 -453.34332 2.4654731 10.239567 -5.4773518 2.6342044 -453.34332 0 192800 -453.34332 -453.34332 -0.0010604141 -0.00057691717 -0.0021019977 -0.00050232758 -453.34332 0 192900 -453.34332 -453.34332 -0.0010389787 -0.00017584861 0.0027172917 -0.0056583791 -453.34332 0 193000 -453.34332 -453.34332 -4.5213838e-07 1.1112969e-05 -1.3636331e-05 1.166946e-06 -453.34332 0 193100 -453.34332 -453.34332 -7.6835835e-08 1.1890086e-06 -8.2738349e-07 -5.9213262e-07 -453.34332 0 193200 -453.34332 -453.34332 -7.7435658e-09 5.782299e-10 -2.4207533e-08 3.9860621e-10 -453.34332 0 193240 -453.34332 -453.34332 6.9842071e-09 7.6208785e-09 5.9410766e-09 7.3906662e-09 -453.34332 0 Loop time of 1.15478 on 1 procs for 1077 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 = -453.339693927 -453.343320308 -453.343320308 Force two-norm initial, final = 0.975743 1.49661e-11 Force max component initial, final = 0.879941 8.09114e-12 Final line search alpha, max atom move = 1 8.09114e-12 Iterations, force evaluations = 1077 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81077 | 0.81077 | 0.81077 | 0.0 | 70.21 Neigh | 0.19095 | 0.19095 | 0.19095 | 0.0 | 16.54 Comm | 0.044685 | 0.044685 | 0.044685 | 0.0 | 3.87 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.11 Other | | 0.1069 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 446 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193240 -453.39091 -453.39091 -247.45513 -309.40375 53.845421 -486.80705 -453.39091 0 193300 -453.39224 -453.39224 8.9937429 11.982496 -0.25236669 15.251099 -453.39224 0 193400 -453.39228 -453.39228 -11.139871 -14.472927 -15.021614 -3.9250712 -453.39228 0 193500 -453.39231 -453.39231 -0.49911804 -0.66859572 -0.50359544 -0.32516296 -453.39231 0 193600 -453.39231 -453.39231 -0.35342655 -0.78779281 0.32507304 -0.59755988 -453.39231 0 193700 -453.39231 -453.39231 -0.21580035 -0.23389731 -0.21445053 -0.19905323 -453.39231 0 193800 -453.39231 -453.39231 0.040667319 0.037212061 0.040389415 0.044400479 -453.39231 0 193900 -453.39231 -453.39231 0.00055948115 0.00013203848 0.00049563284 0.0010507721 -453.39231 0 193932 -453.39231 -453.39231 0.00040729184 -0.0017618428 0.00076482652 0.0022188918 -453.39231 0 Loop time of 0.698621 on 1 procs for 692 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 = -453.390908821 -453.392307964 -453.392307964 Force two-norm initial, final = 0.63068 3.13191e-06 Force max component initial, final = 0.516852 2.35614e-06 Final line search alpha, max atom move = 1 2.35614e-06 Iterations, force evaluations = 692 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49207 | 0.49207 | 0.49207 | 0.0 | 70.43 Neigh | 0.11407 | 0.11407 | 0.11407 | 0.0 | 16.33 Comm | 0.026974 | 0.026974 | 0.026974 | 0.0 | 3.86 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.11 Other | | 0.06461 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 238 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193932 -453.41565 -453.41565 -147.65518 -297.4586 128.47904 -273.98599 -453.41565 0 194000 -453.41609 -453.41609 -2.0153426 9.1574868 -14.922903 -0.28061142 -453.41609 0 194100 -453.41611 -453.41611 0.93766363 0.62509004 -0.59371727 2.7816181 -453.41611 0 194200 -453.41612 -453.41612 -0.07182945 1.0609924 0.4343117 -1.7107924 -453.41612 0 194300 -453.41612 -453.41612 0.10295407 0.010032381 -0.11076276 0.4095926 -453.41612 0 194400 -453.41612 -453.41612 -0.010644075 -0.043910272 0.02553926 -0.013561212 -453.41612 0 194500 -453.41612 -453.41612 -0.011272843 0.013053097 -0.048427651 0.0015560247 -453.41612 0 194600 -453.41612 -453.41612 -0.0042104473 -0.0095256741 -0.0010507185 -0.0020549494 -453.41612 0 194700 -453.41612 -453.41612 0.00017221479 0.0014177616 0.0019288167 -0.0028299339 -453.41612 0 194705 -453.41612 -453.41612 0.0036431617 0.0045249253 -0.0045939004 0.01099846 -453.41612 0 Loop time of 0.978985 on 1 procs for 773 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 = -453.415650293 -453.416115786 -453.416115786 Force two-norm initial, final = 0.456893 1.51913e-05 Force max component initial, final = 0.31578 1.16766e-05 Final line search alpha, max atom move = 1 1.16766e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70077 | 0.70077 | 0.70077 | 0.0 | 71.58 Neigh | 0.074867 | 0.074867 | 0.074867 | 0.0 | 7.65 Comm | 0.075506 | 0.075506 | 0.075506 | 0.0 | 7.71 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.09 Other | | 0.1268 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 172 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194705 -453.41692 -453.41692 -27.367801 -239.38394 193.75033 -36.46979 -453.41692 0 194800 -453.41699 -453.41699 -0.5024344 -0.21586751 -0.10932333 -1.1821124 -453.41699 0 194900 -453.41699 -453.41699 1.6667703 1.8028667 0.64253755 2.5549068 -453.41699 0 195000 -453.41699 -453.41699 -0.14387324 -0.62826087 -0.14691956 0.3435607 -453.41699 0 195100 -453.41699 -453.41699 0.00066401772 -0.0089462479 -0.0023015135 0.013239815 -453.41699 0 195200 -453.41699 -453.41699 2.5509662e-05 5.4602448e-05 0.0001449085 -0.00012298196 -453.41699 0 195300 -453.41699 -453.41699 1.2452286e-05 7.9745352e-06 -2.342679e-05 5.2809112e-05 -453.41699 0 195400 -453.41699 -453.41699 2.1813223e-07 -1.4416519e-07 6.1692499e-07 1.8163689e-07 -453.41699 0 195500 -453.41699 -453.41699 1.398242e-07 1.283991e-07 1.7594987e-07 1.1512363e-07 -453.41699 0 195525 -453.41699 -453.41699 9.0695268e-09 6.2857543e-09 -8.4729917e-09 2.9395818e-08 -453.41699 0 Loop time of 0.646838 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 = -453.416924475 -453.416993632 -453.416993632 Force two-norm initial, final = 0.3295 3.76663e-11 Force max component initial, final = 0.25411 3.12041e-11 Final line search alpha, max atom move = 1 3.12041e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54628 | 0.54628 | 0.54628 | 0.0 | 84.45 Neigh | 0.0094349 | 0.0094349 | 0.0094349 | 0.0 | 1.46 Comm | 0.021158 | 0.021158 | 0.021158 | 0.0 | 3.27 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.13 Other | | 0.06896 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 195525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195525 -453.39374 -453.39374 136.31184 60.986955 89.252305 258.69625 -453.39374 0 195600 -453.39409 -453.39409 0.83850984 7.7924913 10.567194 -15.844156 -453.39409 0 195700 -453.3941 -453.3941 -9.8246074 -10.285176 -10.400131 -8.7885157 -453.3941 0 195800 -453.3941 -453.3941 0.52876014 3.0228649 0.25287069 -1.6894551 -453.3941 0 195900 -453.3941 -453.3941 0.68553143 0.91506759 0.58741947 0.55410722 -453.3941 0 196000 -453.3941 -453.3941 0.098589063 0.077582974 0.10159903 0.11658519 -453.3941 0 196100 -453.3941 -453.3941 0.00010926447 0.00010491461 0.00010994032 0.00011293847 -453.3941 0 196200 -453.3941 -453.3941 2.8779365e-07 1.1530976e-06 -1.4232235e-06 1.1335068e-06 -453.3941 0 196300 -453.3941 -453.3941 3.8565727e-08 3.6818499e-08 3.1159275e-08 4.7719406e-08 -453.3941 0 196332 -453.3941 -453.3941 -3.7877197e-08 -4.4427029e-08 1.0338644e-08 -7.9543207e-08 -453.3941 0 Loop time of 0.761346 on 1 procs for 807 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 = -453.393736365 -453.394100646 -453.394100646 Force two-norm initial, final = 0.306363 1.00779e-10 Force max component initial, final = 0.274607 8.44301e-11 Final line search alpha, max atom move = 1 8.44301e-11 Iterations, force evaluations = 807 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59393 | 0.59393 | 0.59393 | 0.0 | 78.01 Neigh | 0.060761 | 0.060761 | 0.060761 | 0.0 | 7.98 Comm | 0.026987 | 0.026987 | 0.026987 | 0.0 | 3.54 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.12 Other | | 0.07859 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 146 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196332 -453.37132 -453.37132 242.86222 -115.75775 324.08982 520.25458 -453.37132 0 196400 -453.3719 -453.3719 19.83273 6.6000722 33.619408 19.27871 -453.3719 0 196500 -453.37191 -453.37191 0.66208456 0.44602733 0.12735416 1.4128722 -453.37191 0 196600 -453.37191 -453.37191 -0.091188365 -0.1571939 -0.1503182 0.03394701 -453.37191 0 196700 -453.37191 -453.37191 -0.162985 -0.096981836 -0.16906259 -0.22291056 -453.37191 0 196800 -453.37191 -453.37191 0.016633514 0.037922382 -0.0080942452 0.020072404 -453.37191 0 196900 -453.37191 -453.37191 0.0025939198 -0.0022233177 0.0033113366 0.0066937405 -453.37191 0 196902 -453.37191 -453.37191 0.010962593 0.0086070858 -0.00033535172 0.024616045 -453.37191 0 Loop time of 0.47224 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.37131602 -453.371914277 -453.371914277 Force two-norm initial, final = 0.669856 2.78151e-05 Force max component initial, final = 0.552288 2.61298e-05 Final line search alpha, max atom move = 1 2.61298e-05 Iterations, force evaluations = 570 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37552 | 0.37552 | 0.37552 | 0.0 | 79.52 Neigh | 0.032154 | 0.032154 | 0.032154 | 0.0 | 6.81 Comm | 0.016561 | 0.016561 | 0.016561 | 0.0 | 3.51 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.13 Other | | 0.04728 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196902 -453.3354 -453.3354 188.4786 -64.565404 254.02787 375.97334 -453.3354 0 197000 -453.33645 -453.33645 -9.441351 7.9922882 -18.575577 -17.740765 -453.33645 0 197100 -453.33648 -453.33648 -4.1116037 -3.5512653 -3.3801194 -5.4034263 -453.33648 0 197200 -453.33648 -453.33648 0.48504241 -0.42946381 -0.52007237 2.4046634 -453.33648 0 197300 -453.33649 -453.33649 -0.30234142 -1.2080394 0.4043358 -0.10332065 -453.33649 0 197400 -453.33649 -453.33649 2.1598805 2.8132985 2.5261848 1.140158 -453.33649 0 197500 -453.33649 -453.33649 -0.26713975 -0.48263586 -0.22245377 -0.096329611 -453.33649 0 197600 -453.33649 -453.33649 -0.033336503 -0.12112571 -0.10355426 0.12467046 -453.33649 0 197700 -453.33649 -453.33649 0.012289445 0.041136733 -0.028804147 0.024535748 -453.33649 0 197800 -453.33649 -453.33649 0.0031296897 0.0035938874 -0.00015598402 0.0059511656 -453.33649 0 197857 -453.33649 -453.33649 -2.9030033e-05 8.9621574e-05 2.4454967e-05 -0.00020116664 -453.33649 0 Loop time of 0.883569 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.335398849 -453.336490987 -453.336490987 Force two-norm initial, final = 0.497496 5.13724e-07 Force max component initial, final = 0.399143 2.13523e-07 Final line search alpha, max atom move = 1 2.13523e-07 Iterations, force evaluations = 955 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65795 | 0.65795 | 0.65795 | 0.0 | 74.46 Neigh | 0.10722 | 0.10722 | 0.10722 | 0.0 | 12.14 Comm | 0.032684 | 0.032684 | 0.032684 | 0.0 | 3.70 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.12 Other | | 0.0845 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 245 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197857 -453.29391 -453.29391 163.73585 -3.8303269 200.45003 294.58783 -453.29391 0 197900 -453.29457 -453.29457 77.217553 111.46604 104.20845 15.97817 -453.29457 0 198000 -453.29462 -453.29462 -11.988676 -13.059473 -12.464409 -10.442146 -453.29462 0 198100 -453.29465 -453.29465 3.0887783 5.8231759 7.0442786 -3.6011195 -453.29465 0 198200 -453.29465 -453.29465 2.6528979 12.106033 -3.884737 -0.26260227 -453.29465 0 198300 -453.29465 -453.29465 -0.023675063 0.13648678 -0.47256167 0.2650497 -453.29465 0 198400 -453.29465 -453.29465 -0.10995119 -0.13118874 0.076458732 -0.27512355 -453.29465 0 198500 -453.29465 -453.29465 -0.075669278 -0.022411469 -0.043729488 -0.16086688 -453.29465 0 198600 -453.29465 -453.29465 0.015664426 0.024294815 0.012443126 0.010255337 -453.29465 0 198700 -453.29465 -453.29465 0.0044673302 0.013297279 0.0099528263 -0.0098481144 -453.29465 0 198800 -453.29465 -453.29465 0.0024471041 0.0049165175 0.0016722385 0.00075255636 -453.29465 0 198900 -453.29465 -453.29465 0.0017883537 0.0023256385 0.0015259381 0.0015134845 -453.29465 0 199000 -453.29465 -453.29465 -2.1540897e-06 -2.1666832e-06 -1.9837264e-06 -2.3118595e-06 -453.29465 0 199100 -453.29465 -453.29465 -8.6116611e-09 4.6156004e-09 -3.8227938e-08 7.7773546e-09 -453.29465 0 199200 -453.29465 -453.29465 -6.1204899e-09 -8.6515456e-09 -4.6027671e-09 -5.1071568e-09 -453.29465 0 199263 -453.29465 -453.29465 -3.7476263e-09 -2.7694419e-09 -4.9692706e-09 -3.5041665e-09 -453.29465 0 Loop time of 1.21207 on 1 procs for 1406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.293913757 -453.294651829 -453.294651829 Force two-norm initial, final = 0.399233 7.30555e-12 Force max component initial, final = 0.312789 5.27611e-12 Final line search alpha, max atom move = 1 5.27611e-12 Iterations, force evaluations = 1406 2827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97338 | 0.97338 | 0.97338 | 0.0 | 80.31 Neigh | 0.074324 | 0.074324 | 0.074324 | 0.0 | 6.13 Comm | 0.041032 | 0.041032 | 0.041032 | 0.0 | 3.39 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.12 Other | | 0.1217 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 182 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199263 -453.24921 -453.24921 251.74243 72.793047 220.27446 462.15979 -453.24921 0 199300 -453.2509 -453.2509 19.241135 1.4328321 5.9893426 50.30123 -453.2509 0 199400 -453.25097 -453.25097 -11.973614 -7.9866756 -12.846008 -15.088159 -453.25097 0 199500 -453.251 -453.251 -1.3106754 -0.55500257 -0.61573922 -2.7612844 -453.251 0 199600 -453.25101 -453.25101 -4.7648559 -6.5488576 -5.7141019 -2.0316081 -453.25101 0 199700 -453.25101 -453.25101 -2.7036393 -3.3162553 -1.9757523 -2.8189103 -453.25101 0 199800 -453.25101 -453.25101 -0.042310089 -0.046193702 -0.034905713 -0.045830852 -453.25101 0 199900 -453.25101 -453.25101 -0.019963866 -0.00698917 -0.039642724 -0.013259703 -453.25101 0 199958 -453.25101 -453.25101 -0.017582022 -0.014115923 -0.020632435 -0.01799771 -453.25101 0 Loop time of 0.676209 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.249213799 -453.251011212 -453.251011212 Force two-norm initial, final = 0.56638 3.34472e-05 Force max component initial, final = 0.490731 2.19108e-05 Final line search alpha, max atom move = 1 2.19108e-05 Iterations, force evaluations = 695 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48416 | 0.48416 | 0.48416 | 0.0 | 71.60 Neigh | 0.10511 | 0.10511 | 0.10511 | 0.0 | 15.54 Comm | 0.025627 | 0.025627 | 0.025627 | 0.0 | 3.79 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.11 Other | | 0.06042 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 237 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199958 -453.20723 -453.20723 236.3513 223.60539 151.21435 334.23416 -453.20723 0 200000 -453.20832 -453.20832 4.7757058 7.826241 -5.0027987 11.503675 -453.20832 0 200100 -453.20853 -453.20853 1.4211346 -10.445835 8.9436773 5.7655612 -453.20853 0 200200 -453.20854 -453.20854 -3.1250447 -0.81189132 -0.37850052 -8.1847422 -453.20854 0 200300 -453.20855 -453.20855 -0.063604116 0.95412042 0.77177379 -1.9167066 -453.20855 0 200400 -453.20855 -453.20855 -2.9839605 -0.065388116 -2.7072853 -6.1792081 -453.20855 0 200500 -453.20855 -453.20855 0.24550275 0.18358137 0.36851822 0.18440866 -453.20855 0 200600 -453.20855 -453.20855 -0.039807258 -0.13772631 0.026551024 -0.0082464879 -453.20855 0 200700 -453.20855 -453.20855 0.055445364 0.080129426 0.080929964 0.0052767006 -453.20855 0 200800 -453.20855 -453.20855 0.020170091 0.035118449 0.0063878776 0.019003948 -453.20855 0 200885 -453.20855 -453.20855 -0.028315024 -0.01484468 -0.037061152 -0.033039238 -453.20855 0 Loop time of 0.914588 on 1 procs for 927 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 = -453.207233077 -453.20855428 -453.20855428 Force two-norm initial, final = 0.47229 6.53249e-05 Force max component initial, final = 0.354939 3.93689e-05 Final line search alpha, max atom move = 1 3.93689e-05 Iterations, force evaluations = 927 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66114 | 0.66114 | 0.66114 | 0.0 | 72.29 Neigh | 0.13222 | 0.13222 | 0.13222 | 0.0 | 14.46 Comm | 0.03469 | 0.03469 | 0.03469 | 0.0 | 3.79 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.11 Other | | 0.08533 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 276 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200885 -453.17658 -453.17658 325.08754 670.33227 98.351739 206.5786 -453.17658 0 200900 -453.17751 -453.17751 3.2663993 -4.0359396 -13.817165 27.652303 -453.17751 0 201000 -453.17766 -453.17766 0.72926832 -0.89127511 -2.058533 5.137613 -453.17766 0 201100 -453.17766 -453.17766 3.8793279 5.9412592 6.526751 -0.83002642 -453.17766 0 201200 -453.17766 -453.17766 1.9189994 2.1222954 2.143662 1.4910406 -453.17766 0 201300 -453.17766 -453.17766 0.31451997 0.35797482 0.21476053 0.37082455 -453.17766 0 201400 -453.17766 -453.17766 0.0028544891 0.011404478 -0.0074418609 0.0046008506 -453.17766 0 201500 -453.17766 -453.17766 -0.0059310814 0.0043403349 -0.0040375957 -0.018095983 -453.17766 0 201600 -453.17766 -453.17766 4.2250434e-07 9.7703277e-05 -9.4991886e-05 -1.4438777e-06 -453.17766 0 201700 -453.17766 -453.17766 2.965401e-06 2.9165024e-06 9.2009934e-07 5.0596014e-06 -453.17766 0 201800 -453.17766 -453.17766 1.3553877e-07 1.2128334e-07 1.7814479e-07 1.0718819e-07 -453.17766 0 201900 -453.17766 -453.17766 -8.686231e-10 -7.3437114e-09 -1.1293206e-08 1.6031048e-08 -453.17766 0 201995 -453.17766 -453.17766 8.988655e-09 1.2610125e-08 8.034583e-09 6.3212572e-09 -453.17766 0 Loop time of 0.999223 on 1 procs for 1110 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 = -453.176575963 -453.177662735 -453.177662735 Force two-norm initial, final = 0.762269 1.73283e-11 Force max component initial, final = 0.71199 1.33906e-11 Final line search alpha, max atom move = 1 1.33906e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79946 | 0.79946 | 0.79946 | 0.0 | 80.01 Neigh | 0.064687 | 0.064687 | 0.064687 | 0.0 | 6.47 Comm | 0.033824 | 0.033824 | 0.033824 | 0.0 | 3.39 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.12 Other | | 0.09985 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 144 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201995 -453.15642 -453.15642 184.03112 460.00056 1.1048276 90.987989 -453.15642 0 202000 -453.15656 -453.15656 214.91552 401.62249 291.66741 -48.543345 -453.15656 0 202100 -453.15695 -453.15695 -5.4227914 -4.0229995 -2.5502411 -9.6951335 -453.15695 0 202200 -453.15696 -453.15696 -8.0746803 4.2353034 -8.2375159 -20.221829 -453.15696 0 202300 -453.15696 -453.15696 0.36337523 2.4014212 -1.2016165 -0.109679 -453.15696 0 202400 -453.15697 -453.15697 6.8514837 1.9572224 4.8085318 13.788697 -453.15697 0 202500 -453.15697 -453.15697 -0.037791806 -0.060643017 -0.064621838 0.011889436 -453.15697 0 202600 -453.15697 -453.15697 -0.13407024 -0.20781225 -0.15642861 -0.037969866 -453.15697 0 202700 -453.15697 -453.15697 -0.14105899 -0.24638778 0.045418044 -0.22220723 -453.15697 0 202800 -453.15697 -453.15697 -0.0015593725 0.013271751 0.0091995149 -0.027149383 -453.15697 0 202900 -453.15697 -453.15697 -0.0011516187 -0.0020500366 -0.00010839317 -0.0012964262 -453.15697 0 202988 -453.15697 -453.15697 8.1097959e-05 0.00026424726 0.00014683902 -0.0001677924 -453.15697 0 Loop time of 0.959194 on 1 procs for 993 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 = -453.156420823 -453.156969674 -453.156969674 Force two-norm initial, final = 0.504787 3.70096e-07 Force max component initial, final = 0.488696 2.80652e-07 Final line search alpha, max atom move = 1 2.80652e-07 Iterations, force evaluations = 993 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74393 | 0.74393 | 0.74393 | 0.0 | 77.56 Neigh | 0.086438 | 0.086438 | 0.086438 | 0.0 | 9.01 Comm | 0.033285 | 0.033285 | 0.033285 | 0.0 | 3.47 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.12 Other | | 0.09418 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 200 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 : 202988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202988 -453.14334 -453.14334 -71.916657 -127.30061 -46.29953 -42.149828 -453.14334 0 203000 -453.14334 -453.14334 -8.3825334 -6.1558755 -9.6588325 -9.3328923 -453.14334 0 203100 -453.14335 -453.14335 -3.091572 -3.5182951 -4.9210718 -0.83534923 -453.14335 0 203200 -453.14335 -453.14335 -1.2508552 -2.370581 -0.29394159 -1.0880431 -453.14335 0 203300 -453.14335 -453.14335 -0.30347713 -0.40555989 -0.024943524 -0.47992798 -453.14335 0 203400 -453.14335 -453.14335 -0.026998631 -0.21344037 -0.068661799 0.20110628 -453.14335 0 203500 -453.14335 -453.14335 0.0039537845 0.00016979601 0.021362705 -0.009671147 -453.14335 0 203600 -453.14335 -453.14335 0.0041038959 0.0038462469 0.0098426818 -0.0013772412 -453.14335 0 203700 -453.14335 -453.14335 0.0065472524 0.0047222742 0.0077868466 0.0071326365 -453.14335 0 203800 -453.14335 -453.14335 2.7295436e-07 -2.5672683e-07 -3.4113814e-07 1.4167281e-06 -453.14335 0 203900 -453.14335 -453.14335 2.7636323e-08 4.7132658e-08 1.8922663e-08 1.6853648e-08 -453.14335 0 204000 -453.14335 -453.14335 2.8959886e-08 5.8442971e-08 1.0222951e-08 1.8213736e-08 -453.14335 0 204046 -453.14335 -453.14335 1.9563006e-09 1.8428658e-09 6.1675644e-09 -2.1415285e-09 -453.14335 0 Loop time of 0.954844 on 1 procs for 1058 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 = -453.143335459 -453.143354991 -453.143354991 Force two-norm initial, final = 0.151089 7.71268e-12 Force max component initial, final = 0.135256 6.55262e-12 Final line search alpha, max atom move = 1 6.55262e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78538 | 0.78538 | 0.78538 | 0.0 | 82.25 Neigh | 0.036594 | 0.036594 | 0.036594 | 0.0 | 3.83 Comm | 0.03151 | 0.03151 | 0.03151 | 0.0 | 3.30 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.13 Other | | 0.0999 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 78 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 : 204046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204046 -453.12591 -453.12591 -42.963001 -9.6799806 -78.481888 -40.727134 -453.12591 0 204100 -453.12592 -453.12592 2.6328058 10.00085 9.6919851 -11.794417 -453.12592 0 204200 -453.12593 -453.12593 0.31610163 -0.070408881 0.70746622 0.31124755 -453.12593 0 204300 -453.12593 -453.12593 -0.024046937 -0.72674347 -0.41829601 1.0728987 -453.12593 0 204400 -453.12593 -453.12593 0.036950957 0.1284946 0.012330051 -0.029971782 -453.12593 0 204500 -453.12593 -453.12593 -0.048447395 -0.05244083 -0.023073352 -0.069828002 -453.12593 0 204600 -453.12593 -453.12593 0.0010286084 0.010171329 -0.0038320823 -0.0032534218 -453.12593 0 204700 -453.12593 -453.12593 0.0013111801 0.0040078177 0.00034193573 -0.00041621316 -453.12593 0 204800 -453.12593 -453.12593 -3.3947864e-06 -3.907549e-06 -3.6759547e-06 -2.6008555e-06 -453.12593 0 204900 -453.12593 -453.12593 6.6261446e-09 -1.8257204e-08 3.9695292e-08 -1.5596544e-09 -453.12593 0 205000 -453.12593 -453.12593 1.0915812e-08 1.4940247e-08 3.9909827e-08 -2.2102638e-08 -453.12593 0 205024 -453.12593 -453.12593 -3.766111e-09 -5.9288982e-10 -6.5617259e-09 -4.1437172e-09 -453.12593 0 Loop time of 0.806255 on 1 procs for 978 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 = -453.125912033 -453.125925694 -453.125925694 Force two-norm initial, final = 0.0952707 9.60846e-12 Force max component initial, final = 0.0833835 6.97172e-12 Final line search alpha, max atom move = 1 6.97172e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68036 | 0.68036 | 0.68036 | 0.0 | 84.39 Neigh | 0.015357 | 0.015357 | 0.015357 | 0.0 | 1.90 Comm | 0.02562 | 0.02562 | 0.02562 | 0.0 | 3.18 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.12 Other | | 0.08373 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205024 -453.11269 -453.11269 -349.62317 -643.19524 -157.70862 -247.96564 -453.11269 0 205100 -453.1133 -453.1133 23.582425 1.212888 50.570432 18.963955 -453.1133 0 205200 -453.11332 -453.11332 -4.7624007 -3.3378461 -4.1273992 -6.8219569 -453.11332 0 205300 -453.11332 -453.11332 -1.7395457 -2.9489583 -1.2746129 -0.99506604 -453.11332 0 205400 -453.11332 -453.11332 -0.51527774 0.26854864 -0.56577636 -1.2486055 -453.11332 0 205500 -453.11332 -453.11332 0.17681411 0.26188987 0.450842 -0.18228954 -453.11332 0 205600 -453.11332 -453.11332 0.029939327 0.050385233 0.0094938558 0.029938891 -453.11332 0 205700 -453.11332 -453.11332 0.014525331 -0.011179482 0.026251868 0.028503609 -453.11332 0 205800 -453.11332 -453.11332 -7.3497161e-05 -0.0021334938 0.0027390193 -0.00082601696 -453.11332 0 205900 -453.11332 -453.11332 -7.8027959e-07 2.8689303e-07 -3.1173163e-06 4.8958448e-07 -453.11332 0 206000 -453.11332 -453.11332 1.6056692e-08 6.9695815e-08 -6.3249653e-08 4.1723913e-08 -453.11332 0 206019 -453.11332 -453.11332 -1.2264683e-07 -1.6601044e-07 -6.9639003e-08 -1.3229105e-07 -453.11332 0 Loop time of 0.90711 on 1 procs for 995 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 = -453.112692066 -453.113316833 -453.113316833 Force two-norm initial, final = 0.756499 2.48248e-10 Force max component initial, final = 0.683352 1.76413e-10 Final line search alpha, max atom move = 1 1.76413e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72015 | 0.72015 | 0.72015 | 0.0 | 79.39 Neigh | 0.064104 | 0.064104 | 0.064104 | 0.0 | 7.07 Comm | 0.030951 | 0.030951 | 0.030951 | 0.0 | 3.41 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.12 Other | | 0.09063 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 137 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206019 -453.10879 -453.10879 -370.14655 -612.16326 -215.91548 -282.36093 -453.10879 0 206100 -453.10965 -453.10965 3.9275645 5.2958478 5.3806094 1.1062362 -453.10965 0 206200 -453.10966 -453.10966 -5.5140676 -3.6996381 0.78334275 -13.625907 -453.10966 0 206300 -453.10966 -453.10966 1.0738574 1.4304786 -0.41612269 2.2072163 -453.10966 0 206400 -453.10966 -453.10966 -0.13970619 2.0792866 0.62743141 -3.1258366 -453.10966 0 206500 -453.10966 -453.10966 0.32241395 0.31093053 0.34200074 0.31431058 -453.10966 0 206600 -453.10966 -453.10966 0.016946479 0.049423551 -0.033696409 0.035112296 -453.10966 0 206700 -453.10966 -453.10966 -0.012456066 -0.0062838351 -0.0070651897 -0.024019174 -453.10966 0 206800 -453.10966 -453.10966 -3.1465769e-06 -9.2947913e-05 -0.00023561544 0.00031912362 -453.10966 0 206807 -453.10966 -453.10966 2.8014646e-07 -5.2675147e-05 4.7154626e-05 6.3609605e-06 -453.10966 0 Loop time of 0.734856 on 1 procs for 788 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 = -453.108789311 -453.109663212 -453.109663212 Force two-norm initial, final = 0.760336 7.76301e-08 Force max component initial, final = 0.650263 5.59633e-08 Final line search alpha, max atom move = 1 5.59633e-08 Iterations, force evaluations = 788 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56137 | 0.56137 | 0.56137 | 0.0 | 76.39 Neigh | 0.077108 | 0.077108 | 0.077108 | 0.0 | 10.49 Comm | 0.025852 | 0.025852 | 0.025852 | 0.0 | 3.52 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.11 Other | | 0.06955 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 173 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206807 -453.11745 -453.11745 -253.75107 -323.26481 -215.93806 -222.05034 -453.11745 0 206900 -453.11811 -453.11811 1.6855519 3.2595923 3.8032228 -2.0061594 -453.11811 0 207000 -453.11812 -453.11812 0.088209681 -0.071298212 0.31428859 0.021638668 -453.11812 0 207100 -453.11812 -453.11812 -0.0060563042 -0.015607895 -0.0043293514 0.0017683336 -453.11812 0 207200 -453.11812 -453.11812 -0.093551255 -0.049928028 -0.17301096 -0.057714778 -453.11812 0 207300 -453.11812 -453.11812 -0.0019996416 -0.0046209705 -0.0012123144 -0.00016563982 -453.11812 0 207400 -453.11812 -453.11812 -0.00047735831 -0.00050250653 -0.00044026125 -0.00048930715 -453.11812 0 207500 -453.11812 -453.11812 -0.00023367581 -0.00011390687 -0.00026555393 -0.00032156662 -453.11812 0 207600 -453.11812 -453.11812 -4.0147955e-06 -6.4087238e-06 -2.5320908e-06 -3.1035719e-06 -453.11812 0 207646 -453.11812 -453.11812 -1.1825587e-07 -2.8968576e-07 -7.8622135e-08 1.354028e-08 -453.11812 0 Loop time of 0.73513 on 1 procs for 839 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 = -453.117452376 -453.118121318 -453.118121318 Force two-norm initial, final = 0.487674 5.45144e-10 Force max component initial, final = 0.343317 3.07659e-10 Final line search alpha, max atom move = 1 3.07659e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58163 | 0.58163 | 0.58163 | 0.0 | 79.12 Neigh | 0.056181 | 0.056181 | 0.056181 | 0.0 | 7.64 Comm | 0.025122 | 0.025122 | 0.025122 | 0.0 | 3.42 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.12 Other | | 0.07116 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 132 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207646 -453.12816 -453.12816 -150.68431 -114.16175 -213.61619 -124.275 -453.12816 0 207700 -453.12864 -453.12864 26.845418 22.528378 33.35386 24.654017 -453.12864 0 207800 -453.12865 -453.12865 0.3651861 0.52301431 0.41349323 0.15905075 -453.12865 0 207900 -453.12865 -453.12865 -0.28939161 -0.057615946 -0.32989425 -0.48066464 -453.12865 0 208000 -453.12865 -453.12865 -1.0154986 -1.1566048 -0.9555054 -0.93438564 -453.12865 0 208100 -453.12865 -453.12865 0.079635486 0.094558238 0.067637211 0.076711009 -453.12865 0 208200 -453.12865 -453.12865 0.010500519 0.0025972889 0.02256996 0.0063343069 -453.12865 0 208300 -453.12865 -453.12865 0.00043745028 -0.00013805722 0.0015634378 -0.00011302975 -453.12865 0 208400 -453.12865 -453.12865 1.4106545e-05 1.1766916e-05 1.5059284e-05 1.5493434e-05 -453.12865 0 208500 -453.12865 -453.12865 1.6649412e-07 6.4458403e-07 -6.3444691e-08 -8.1656969e-08 -453.12865 0 208600 -453.12865 -453.12865 -5.6496823e-10 -7.6045292e-10 -3.8273321e-09 2.8928804e-09 -453.12865 0 208609 -453.12865 -453.12865 1.0115504e-08 1.1517791e-08 1.3825014e-08 5.0037075e-09 -453.12865 0 Loop time of 0.810396 on 1 procs for 963 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 = -453.128160431 -453.128652953 -453.128652953 Force two-norm initial, final = 0.305386 2.35927e-11 Force max component initial, final = 0.226836 1.46804e-11 Final line search alpha, max atom move = 1 1.46804e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66675 | 0.66675 | 0.66675 | 0.0 | 82.27 Neigh | 0.034065 | 0.034065 | 0.034065 | 0.0 | 4.20 Comm | 0.026547 | 0.026547 | 0.026547 | 0.0 | 3.28 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.12 Other | | 0.08187 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208609 -453.13716 -453.13716 18.522034 39.821473 -195.0678 210.81243 -453.13716 0 208700 -453.13796 -453.13796 16.539562 31.629095 10.515165 7.4744262 -453.13796 0 208800 -453.13805 -453.13805 -14.380547 -8.2254431 -5.2856485 -29.630551 -453.13805 0 208900 -453.13806 -453.13806 -22.544627 -16.723749 -7.2772637 -43.632869 -453.13806 0 209000 -453.13807 -453.13807 1.3246355 0.67405812 -0.85116066 4.1510089 -453.13807 0 209100 -453.13808 -453.13808 8.9260922 10.705913 16.708495 -0.63613096 -453.13808 0 209200 -453.13809 -453.13809 -5.915826 -7.7511061 -7.2881777 -2.7081942 -453.13809 0 209300 -453.1381 -453.1381 2.4167051 -1.2853922 -3.5721745 12.107682 -453.1381 0 209400 -453.1381 -453.1381 0.2640844 0.18479663 0.028750131 0.57870643 -453.1381 0 209500 -453.1381 -453.1381 -0.2916318 -0.50423525 0.054535939 -0.42519608 -453.1381 0 209600 -453.1381 -453.1381 -0.010871872 -0.01343091 -0.0045547688 -0.014629936 -453.1381 0 209700 -453.1381 -453.1381 0.00019786504 -0.0017847 -0.00052844216 0.0029067373 -453.1381 0 209800 -453.1381 -453.1381 6.8014266e-05 3.0127513e-05 0.0001943229 -2.0407618e-05 -453.1381 0 209864 -453.1381 -453.1381 4.0357846e-07 2.8959624e-06 -5.551083e-06 3.865856e-06 -453.1381 0 Loop time of 1.30297 on 1 procs for 1255 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 = -453.137160007 -453.138102443 -453.138102443 Force two-norm initial, final = 0.319591 8.28281e-09 Force max component initial, final = 0.223841 5.89602e-09 Final line search alpha, max atom move = 1 5.89602e-09 Iterations, force evaluations = 1255 2533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90454 | 0.90454 | 0.90454 | 0.0 | 69.42 Neigh | 0.23332 | 0.23332 | 0.23332 | 0.0 | 17.91 Comm | 0.050073 | 0.050073 | 0.050073 | 0.0 | 3.84 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.10 Other | | 0.1135 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 534 Dangerous builds = 404 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209864 -453.14663 -453.14663 -232.85932 -89.29033 -218.91595 -390.37168 -453.14663 0 209900 -453.14719 -453.14719 17.499872 1.285299 12.83533 38.378988 -453.14719 0 210000 -453.14721 -453.14721 -15.320024 -12.384337 -24.738178 -8.8375589 -453.14721 0 210100 -453.14721 -453.14721 2.7590472 4.3768445 0.97502808 2.925269 -453.14721 0 210200 -453.14721 -453.14721 -0.48262831 -0.16413384 -0.60247431 -0.68127678 -453.14721 0 210300 -453.14721 -453.14721 0.79362672 0.24690332 1.1342701 0.99970678 -453.14721 0 210400 -453.14721 -453.14721 -0.048753319 -0.036501803 -0.0094777008 -0.10028045 -453.14721 0 210480 -453.14721 -453.14721 -0.040444797 -0.068798111 -0.014302839 -0.038233443 -453.14721 0 Loop time of 0.587973 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.146626173 -453.147210265 -453.147210265 Force two-norm initial, final = 0.496902 0.000105649 Force max component initial, final = 0.41452 7.30442e-05 Final line search alpha, max atom move = 1 7.30442e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44822 | 0.44822 | 0.44822 | 0.0 | 76.23 Neigh | 0.062342 | 0.062342 | 0.062342 | 0.0 | 10.60 Comm | 0.020814 | 0.020814 | 0.020814 | 0.0 | 3.54 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.11 Other | | 0.0558 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 136 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210480 -453.16033 -453.16033 -237.90921 -12.691061 -218.46265 -482.57393 -453.16033 0 210500 -453.16123 -453.16123 -17.420604 32.436935 33.844845 -118.54359 -453.16123 0 210600 -453.16213 -453.16213 -12.636221 -13.875326 -14.841042 -9.1922972 -453.16213 0 210700 -453.16218 -453.16218 -64.79335 -72.067289 -73.180612 -49.132148 -453.16218 0 210800 -453.16226 -453.16226 1.8533453 2.6553531 2.9287866 -0.024103675 -453.16226 0 210900 -453.16231 -453.16231 -2.2383311 -3.6472406 6.7284962 -9.7962489 -453.16231 0 211000 -453.16231 -453.16231 0.73605741 -0.86140172 2.843956 0.225618 -453.16231 0 211100 -453.16231 -453.16231 0.27053406 -0.16694766 0.66012305 0.3184268 -453.16231 0 211200 -453.16231 -453.16231 0.25520443 0.15111762 0.31746653 0.29702913 -453.16231 0 211300 -453.16231 -453.16231 -0.17698901 -0.19369431 -0.061128724 -0.276144 -453.16231 0 211400 -453.16231 -453.16231 -0.096812246 -0.029595559 -0.11310948 -0.1477317 -453.16231 0 211500 -453.16231 -453.16231 -0.12306767 -0.18079171 -0.094847632 -0.093563668 -453.16231 0 211600 -453.16231 -453.16231 -0.26784189 -0.15166862 -0.49037543 -0.16148161 -453.16231 0 211700 -453.16231 -453.16231 0.016145999 0.0086539703 0.023137858 0.016646169 -453.16231 0 211800 -453.16231 -453.16231 0.004079552 0.0014940169 0.013101928 -0.0023572885 -453.16231 0 211807 -453.16231 -453.16231 -0.0013995436 -0.00015977207 -0.0023118473 -0.0017270115 -453.16231 0 Loop time of 1.2871 on 1 procs for 1327 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 = -453.16033017 -453.162312004 -453.162312004 Force two-norm initial, final = 0.573243 4.06121e-06 Force max component initial, final = 0.512391 2.45445e-06 Final line search alpha, max atom move = 1 2.45445e-06 Iterations, force evaluations = 1327 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96112 | 0.96112 | 0.96112 | 0.0 | 74.67 Neigh | 0.15786 | 0.15786 | 0.15786 | 0.0 | 12.26 Comm | 0.046442 | 0.046442 | 0.046442 | 0.0 | 3.61 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.11 Other | | 0.12 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 355 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211807 -453.16853 -453.16853 -9.194651 192.9244 -165.86138 -54.646973 -453.16853 0 211900 -453.16867 -453.16867 0.6105326 0.22971211 7.6475734 -6.0456877 -453.16867 0 212000 -453.16869 -453.16869 -0.85365573 -0.54024331 0.57883553 -2.5995594 -453.16869 0 212100 -453.1687 -453.1687 -1.2480698 -0.7340304 -1.4568152 -1.5533639 -453.1687 0 212200 -453.1687 -453.1687 0.75381578 1.2843139 1.3246045 -0.34747105 -453.1687 0 212300 -453.1687 -453.1687 -8.5134928 -8.7310555 -8.7965318 -8.0128912 -453.1687 0 212400 -453.1687 -453.1687 -0.97065957 13.368004 -1.4196825 -14.860301 -453.1687 0 212500 -453.1687 -453.1687 -0.48852412 0.0065390824 0.13572953 -1.607841 -453.1687 0 212600 -453.1687 -453.1687 -0.48853242 -0.40839956 -0.88156611 -0.17563159 -453.1687 0 212700 -453.1687 -453.1687 -2.4990379 -4.2394274 -3.9585275 0.70084126 -453.1687 0 212800 -453.1687 -453.1687 -0.054952559 0.0039478218 -0.088661523 -0.080143976 -453.1687 0 212900 -453.1687 -453.1687 0.0073618997 0.0077846747 0.011372689 0.0029283357 -453.1687 0 213000 -453.1687 -453.1687 0.0004537802 0.0002525472 0.00082421445 0.00028457895 -453.1687 0 213100 -453.1687 -453.1687 0.0057993512 0.0078632335 0.0041136174 0.0054212027 -453.1687 0 213174 -453.1687 -453.1687 0.001197367 0.00035232168 0.0019548612 0.001284918 -453.1687 0 Loop time of 1.23763 on 1 procs for 1367 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 = -453.16853445 -453.168703422 -453.168703422 Force two-norm initial, final = 0.276866 2.89171e-06 Force max component initial, final = 0.204818 2.0756e-06 Final line search alpha, max atom move = 1 2.0756e-06 Iterations, force evaluations = 1367 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96612 | 0.96612 | 0.96612 | 0.0 | 78.06 Neigh | 0.10786 | 0.10786 | 0.10786 | 0.0 | 8.71 Comm | 0.042825 | 0.042825 | 0.042825 | 0.0 | 3.46 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.12 Other | | 0.1191 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 240 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213174 -453.16975 -453.16975 87.198059 321.30418 -140.4004 80.6904 -453.16975 0 213200 -453.16992 -453.16992 1.9195899 -2.2642567 -2.8343339 10.85736 -453.16992 0 213300 -453.16999 -453.16999 -11.707489 -10.151739 -12.881425 -12.089302 -453.16999 0 213400 -453.17 -453.17 -11.245596 -12.446823 -11.351011 -9.9389549 -453.17 0 213500 -453.17 -453.17 -0.46324141 -0.40794743 -0.59453161 -0.38724518 -453.17 0 213600 -453.17 -453.17 -0.14119651 -0.12114499 0.44722177 -0.74966632 -453.17 0 213700 -453.17 -453.17 -0.23572582 -1.1724005 0.98306144 -0.51783838 -453.17 0 213800 -453.17 -453.17 -0.27185285 -0.22019168 -0.28018091 -0.31518597 -453.17 0 213900 -453.17 -453.17 -0.013172226 0.025939538 -0.019054663 -0.046401552 -453.17 0 213939 -453.17 -453.17 0.0079287384 0.0081953743 0.0080513194 0.0075395216 -453.17 0 Loop time of 0.70908 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.169749085 -453.170003606 -453.170003606 Force two-norm initial, final = 0.384455 2.18068e-05 Force max component initial, final = 0.341099 8.69907e-06 Final line search alpha, max atom move = 1 8.69907e-06 Iterations, force evaluations = 765 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53236 | 0.53236 | 0.53236 | 0.0 | 75.08 Neigh | 0.084642 | 0.084642 | 0.084642 | 0.0 | 11.94 Comm | 0.025609 | 0.025609 | 0.025609 | 0.0 | 3.61 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.11 Other | | 0.06556 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 198 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213939 -453.16207 -453.16207 -16.262356 217.39976 -73.194276 -192.99255 -453.16207 0 214000 -453.16248 -453.16248 4.0173089 3.5122139 5.8531434 2.6865694 -453.16248 0 214100 -453.16251 -453.16251 -2.1275286 -1.963638 -9.8539578 5.43501 -453.16251 0 214200 -453.16252 -453.16252 -34.134512 -35.576596 -35.960836 -30.866105 -453.16252 0 214300 -453.16252 -453.16252 0.30753873 0.31831723 0.018404229 0.58589475 -453.16252 0 214400 -453.16252 -453.16252 0.10920915 0.34366627 -0.21447253 0.1984337 -453.16252 0 214500 -453.16252 -453.16252 0.9490752 0.92814434 0.75302977 1.1660515 -453.16252 0 214600 -453.16252 -453.16252 0.026477647 0.018618543 0.029410861 0.031403536 -453.16252 0 214700 -453.16252 -453.16252 0.0032925374 0.0083522182 0.0091602168 -0.0076348227 -453.16252 0 214800 -453.16252 -453.16252 0.00018717021 0.00018614524 0.00024506376 0.00013030164 -453.16252 0 214900 -453.16252 -453.16252 0.00013046979 0.00013118873 0.00012965164 0.00013056902 -453.16252 0 214953 -453.16252 -453.16252 4.1433036e-06 -2.6481199e-05 1.4028283e-05 2.4882827e-05 -453.16252 0 Loop time of 0.950258 on 1 procs for 1014 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.162074494 -453.162520694 -453.162520694 Force two-norm initial, final = 0.328786 4.31005e-08 Force max component initial, final = 0.230818 2.81088e-08 Final line search alpha, max atom move = 1 2.81088e-08 Iterations, force evaluations = 1014 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72633 | 0.72633 | 0.72633 | 0.0 | 76.44 Neigh | 0.098767 | 0.098767 | 0.098767 | 0.0 | 10.39 Comm | 0.033985 | 0.033985 | 0.033985 | 0.0 | 3.58 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.11 Other | | 0.0899 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 232 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214953 -453.12836 -453.12836 211.13061 301.10148 27.282092 305.00825 -453.12836 0 215000 -453.12955 -453.12955 -65.948077 -72.805146 -76.110048 -48.929038 -453.12955 0 215100 -453.12958 -453.12958 -3.614603 0.24267518 1.3056532 -12.392137 -453.12958 0 215200 -453.12959 -453.12959 -3.5589386 -0.79112111 -0.24459757 -9.6410972 -453.12959 0 215300 -453.12959 -453.12959 -1.0030824 -1.5922542 -1.5967816 0.17978849 -453.12959 0 215400 -453.12959 -453.12959 0.36460548 0.17502175 0.50660432 0.41219038 -453.12959 0 215500 -453.12959 -453.12959 0.012888177 0.045820678 0.013844735 -0.021000881 -453.12959 0 215600 -453.12959 -453.12959 -0.056563985 -0.044771209 -0.056130718 -0.068790028 -453.12959 0 215700 -453.12959 -453.12959 0.015245351 0.0054750666 0.014054606 0.026206379 -453.12959 0 215800 -453.12959 -453.12959 -1.5242237e-06 -5.5277626e-06 0.00017796297 -0.00017700788 -453.12959 0 215900 -453.12959 -453.12959 -1.6550521e-07 4.3764499e-06 -5.1074334e-06 2.3446789e-07 -453.12959 0 216000 -453.12959 -453.12959 -4.3715893e-08 -7.5094255e-08 1.3406115e-08 -6.9459538e-08 -453.12959 0 216044 -453.12959 -453.12959 -6.0555411e-09 -5.0189204e-09 -7.9221179e-09 -5.2255848e-09 -453.12959 0 Loop time of 1.01223 on 1 procs for 1091 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 = -453.128361619 -453.129593226 -453.129593226 Force two-norm initial, final = 0.480747 1.80746e-11 Force max component initial, final = 0.32383 8.41281e-12 Final line search alpha, max atom move = 1 8.41281e-12 Iterations, force evaluations = 1091 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77572 | 0.77572 | 0.77572 | 0.0 | 76.63 Neigh | 0.10395 | 0.10395 | 0.10395 | 0.0 | 10.27 Comm | 0.035454 | 0.035454 | 0.035454 | 0.0 | 3.50 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.12 Other | | 0.09573 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 236 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216044 -453.07124 -453.07124 339.21495 308.98155 125.51796 583.14533 -453.07124 0 216100 -453.07384 -453.07384 7.2247065 10.789084 10.827457 0.057578995 -453.07384 0 216200 -453.07392 -453.07392 -8.3155008 -39.853336 2.6750698 12.231764 -453.07392 0 216300 -453.07394 -453.07394 -7.0003408 -5.8873605 -25.267398 10.153737 -453.07394 0 216400 -453.07395 -453.07395 0.098510123 -0.14594815 0.068193529 0.37328499 -453.07395 0 216500 -453.07395 -453.07395 0.081984597 0.031737391 0.044937844 0.16927856 -453.07395 0 216600 -453.07395 -453.07395 -0.013390751 0.020812187 0.012906582 -0.073891022 -453.07395 0 216700 -453.07395 -453.07395 -0.045991532 0.21865344 -0.15227677 -0.20435126 -453.07395 0 216733 -453.07395 -453.07395 -0.00010447381 0.0020461565 0.0014881477 -0.0038477257 -453.07395 0 Loop time of 0.70351 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 = -453.071236699 -453.073949854 -453.073949854 Force two-norm initial, final = 0.744818 9.27482e-06 Force max component initial, final = 0.619199 4.08528e-06 Final line search alpha, max atom move = 1 4.08528e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49001 | 0.49001 | 0.49001 | 0.0 | 69.65 Neigh | 0.12455 | 0.12455 | 0.12455 | 0.0 | 17.70 Comm | 0.0269 | 0.0269 | 0.0269 | 0.0 | 3.82 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.10 Other | | 0.06118 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 288 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216733 -452.99777 -452.99777 530.98701 439.15701 305.1852 848.61883 -452.99777 0 216800 -453.00261 -453.00261 2.533539 -2.897181 -4.9187581 15.416556 -453.00261 0 216900 -453.00281 -453.00281 1.6724061 4.8130372 3.3026006 -3.0984196 -453.00281 0 217000 -453.00283 -453.00283 -0.39781631 -0.73700511 0.1969596 -0.65340342 -453.00283 0 217100 -453.00283 -453.00283 -0.11954692 -0.072018927 -0.13368474 -0.15293709 -453.00283 0 217200 -453.00284 -453.00284 0.59592507 0.14580204 1.1812878 0.46068538 -453.00284 0 217291 -453.00284 -453.00284 -0.0060447475 0.029189127 -0.042483283 -0.0048400868 -453.00284 0 Loop time of 0.610758 on 1 procs for 558 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 = -452.997766714 -453.002835052 -453.002835052 Force two-norm initial, final = 1.10101 5.84341e-05 Force max component initial, final = 0.901252 4.51326e-05 Final line search alpha, max atom move = 1 4.51326e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40268 | 0.40268 | 0.40268 | 0.0 | 65.93 Neigh | 0.13148 | 0.13148 | 0.13148 | 0.0 | 21.53 Comm | 0.024673 | 0.024673 | 0.024673 | 0.0 | 4.04 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.10 Other | | 0.05121 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 290 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217291 -452.9209 -452.9209 470.22415 226.5182 248.88306 935.27117 -452.9209 0 217300 -452.92479 -452.92479 70.91922 110.29804 147.92105 -45.461427 -452.92479 0 217400 -452.92664 -452.92664 -16.54386 -11.312525 -13.85914 -24.459916 -452.92664 0 217500 -452.92674 -452.92674 -0.5297565 -0.6572553 1.0388745 -1.9708887 -452.92674 0 217600 -452.92678 -452.92678 -1.6119205 1.8931207 2.9036361 -9.6325183 -452.92678 0 217700 -452.92678 -452.92678 -0.80083032 1.1988775 0.79608479 -4.3974532 -452.92678 0 217800 -452.92678 -452.92678 -1.3434188 -0.79714178 -0.54860473 -2.6845098 -452.92678 0 217900 -452.92678 -452.92678 1.5677973 2.0365751 0.62674634 2.0400704 -452.92678 0 218000 -452.92678 -452.92678 0.016527166 0.18203972 -0.0024104161 -0.13004781 -452.92678 0 218100 -452.92678 -452.92678 -0.0022272363 0.010221122 -0.0054886937 -0.011414137 -452.92678 0 218200 -452.92678 -452.92678 -0.0051955553 -0.0031031155 -0.0068183767 -0.0056651737 -452.92678 0 218300 -452.92678 -452.92678 -0.0026842014 -0.0017421437 -0.0037518589 -0.0025586014 -452.92678 0 218345 -452.92678 -452.92678 1.4710652e-05 0.00083791777 -0.00048333173 -0.00031045408 -452.92678 0 Loop time of 1.04277 on 1 procs for 1054 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 = -452.92089555 -452.926784837 -452.926784837 Force two-norm initial, final = 1.09269 1.24164e-06 Force max component initial, final = 0.993601 8.90757e-07 Final line search alpha, max atom move = 1 8.90757e-07 Iterations, force evaluations = 1054 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75617 | 0.75617 | 0.75617 | 0.0 | 72.52 Neigh | 0.15076 | 0.15076 | 0.15076 | 0.0 | 14.46 Comm | 0.039174 | 0.039174 | 0.039174 | 0.0 | 3.76 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.11 Other | | 0.09527 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 346 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218345 -452.83872 -452.83872 522.22988 169.18221 291.11661 1106.3908 -452.83872 0 218400 -452.84572 -452.84572 6.0314172 -13.299667 -4.3460165 35.739935 -452.84572 0 218500 -452.84622 -452.84622 -31.611866 -23.986722 -19.318692 -51.530184 -452.84622 0 218600 -452.84625 -452.84625 1.8966529 -0.89647793 -1.6413749 8.2278116 -452.84625 0 218700 -452.84626 -452.84626 -2.230028 -1.3442705 0.7907242 -6.1365377 -452.84626 0 218800 -452.84627 -452.84627 -4.8234575 -0.44558231 -2.2651199 -11.75967 -452.84627 0 218900 -452.84627 -452.84627 5.971147 7.2799974 7.2959262 3.3375175 -452.84627 0 219000 -452.84627 -452.84627 6.8413326 7.7512403 10.303998 2.468759 -452.84627 0 219100 -452.84627 -452.84627 5.7706813 11.220765 3.7902263 2.3010527 -452.84627 0 219200 -452.84627 -452.84627 0.3314787 0.44007446 0.15827812 0.39608354 -452.84627 0 219300 -452.84627 -452.84627 -0.42105453 -0.65824988 -0.33234753 -0.27256617 -452.84627 0 219400 -452.84627 -452.84627 0.068037933 0.033219225 0.067777504 0.10311707 -452.84627 0 219500 -452.84627 -452.84627 -0.0012784549 -0.00078277226 -0.0017247417 -0.0013278506 -452.84627 0 219515 -452.84627 -452.84627 -0.00025297885 -0.00036231078 -0.00039784873 1.2229617e-06 -452.84627 0 Loop time of 1.18511 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.838721661 -452.846274026 -452.846274026 Force two-norm initial, final = 1.26313 5.78071e-07 Force max component initial, final = 1.17579 4.22944e-07 Final line search alpha, max atom move = 1 4.22944e-07 Iterations, force evaluations = 1170 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8384 | 0.8384 | 0.8384 | 0.0 | 70.74 Neigh | 0.19592 | 0.19592 | 0.19592 | 0.0 | 16.53 Comm | 0.044806 | 0.044806 | 0.044806 | 0.0 | 3.78 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.11 Other | | 0.1045 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 452 Dangerous builds = 355 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219515 -452.7639 -452.7639 701.5678 478.25965 433.46148 1192.9823 -452.7639 0 219600 -452.77017 -452.77017 -5.4756367 5.113176 -35.242875 13.702789 -452.77017 0 219700 -452.77033 -452.77033 -4.4746313 -3.6894437 -3.4918428 -6.2426075 -452.77033 0 219800 -452.77033 -452.77033 0.026140777 -1.2334705 -3.6144007 4.9262935 -452.77033 0 219900 -452.77033 -452.77033 0.10948056 0.36531552 0.076305048 -0.11317888 -452.77033 0 220000 -452.77033 -452.77033 -0.14300426 -0.30343781 -0.026820127 -0.098754843 -452.77033 0 220100 -452.77033 -452.77033 -0.052546006 -0.064005733 0.029846914 -0.1234792 -452.77033 0 220165 -452.77033 -452.77033 -0.010943768 -0.002712136 -0.0081032279 -0.02201594 -452.77033 0 Loop time of 0.658854 on 1 procs for 650 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.763902279 -452.770334101 -452.770334101 Force two-norm initial, final = 1.47613 2.74679e-05 Force max component initial, final = 1.26827 2.34068e-05 Final line search alpha, max atom move = 1 2.34068e-05 Iterations, force evaluations = 650 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46849 | 0.46849 | 0.46849 | 0.0 | 71.11 Neigh | 0.10634 | 0.10634 | 0.10634 | 0.0 | 16.14 Comm | 0.025012 | 0.025012 | 0.025012 | 0.0 | 3.80 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.10 Other | | 0.05822 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 250 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220165 -452.69781 -452.69781 311.67649 -20.578192 220.12446 735.48319 -452.69781 0 220200 -452.70085 -452.70085 -22.773436 -20.919976 -31.275527 -16.124804 -452.70085 0 220300 -452.70102 -452.70102 -21.194965 -10.514391 1.6439463 -54.71445 -452.70102 0 220400 -452.70104 -452.70104 4.4099587 4.6353869 4.742177 3.8523123 -452.70104 0 220500 -452.70104 -452.70104 3.1188985 0.23229775 5.7650394 3.3593582 -452.70104 0 220600 -452.70104 -452.70104 -0.028597246 -0.063071916 -0.045858232 0.023138409 -452.70104 0 220700 -452.70104 -452.70104 -0.014729773 -0.048705137 0.0032323812 0.0012834358 -452.70104 0 220800 -452.70104 -452.70104 -0.010104393 0.0020761803 -0.028316391 -0.0040729698 -452.70104 0 220900 -452.70104 -452.70104 0.00064170239 0.0071772431 -0.009558485 0.0043063492 -452.70104 0 221000 -452.70104 -452.70104 -0.00024427024 -0.00092329156 -0.00088461084 0.0010750917 -452.70104 0 221100 -452.70104 -452.70104 -7.4906648e-06 -3.6063254e-05 -2.0829715e-05 3.4420974e-05 -452.70104 0 221200 -452.70104 -452.70104 -3.8947936e-05 -3.1361044e-05 -2.8007661e-05 -5.7475104e-05 -452.70104 0 221300 -452.70104 -452.70104 1.7094467e-08 4.9780209e-08 -1.3104981e-07 1.32553e-07 -452.70104 0 221400 -452.70104 -452.70104 -1.0421016e-08 -3.9108179e-08 3.9604549e-08 -3.1759419e-08 -452.70104 0 221500 -452.70104 -452.70104 -6.1488901e-09 -5.3305412e-09 -7.0356035e-10 -1.2412569e-08 -452.70104 0 221598 -452.70104 -452.70104 4.1465182e-10 2.2397891e-09 1.5269662e-10 -1.1485303e-09 -452.70104 0 Loop time of 1.24572 on 1 procs for 1433 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 = -452.697811106 -452.701043196 -452.701043196 Force two-norm initial, final = 0.846462 3.91879e-12 Force max component initial, final = 0.782188 2.38311e-12 Final line search alpha, max atom move = 1 2.38311e-12 Iterations, force evaluations = 1433 2866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0009 | 1.0009 | 1.0009 | 0.0 | 80.35 Neigh | 0.078764 | 0.078764 | 0.078764 | 0.0 | 6.32 Comm | 0.041992 | 0.041992 | 0.041992 | 0.0 | 3.37 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.02 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.12 Other | | 0.1223 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 190 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221598 -452.63243 -452.63243 409.20409 93.395382 386.16074 748.05614 -452.63243 0 221600 -452.63262 -452.63262 -133.39902 -70.145202 -74.554096 -255.49776 -452.63262 0 221700 -452.6357 -452.6357 -88.777138 -98.265945 -64.569266 -103.4962 -452.6357 0 221800 -452.63579 -452.63579 -1.5567134 0.2192359 0.48339616 -5.3727724 -452.63579 0 221900 -452.63579 -452.63579 0.91919904 0.62893334 2.289824 -0.16116017 -452.63579 0 222000 -452.63579 -452.63579 -1.0618686 0.63767368 -0.7775559 -3.0457235 -452.63579 0 222100 -452.63579 -452.63579 0.031810428 0.046750727 0.014685725 0.033994832 -452.63579 0 222150 -452.63579 -452.63579 0.16650687 0.097014163 0.22785123 0.17465522 -452.63579 0 Loop time of 0.53084 on 1 procs for 552 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 = -452.632433857 -452.635787611 -452.635787611 Force two-norm initial, final = 0.92803 0.00032316 Force max component initial, final = 0.795718 0.00024238 Final line search alpha, max atom move = 1 0.00024238 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38494 | 0.38494 | 0.38494 | 0.0 | 72.52 Neigh | 0.077637 | 0.077637 | 0.077637 | 0.0 | 14.63 Comm | 0.019932 | 0.019932 | 0.019932 | 0.0 | 3.75 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.11 Other | | 0.0476 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 176 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222150 -452.57575 -452.57575 269.81576 52.639008 169.33856 587.46971 -452.57575 0 222200 -452.57775 -452.57775 5.0506031 11.463395 -3.7752166 7.4636309 -452.57775 0 222300 -452.57782 -452.57782 -1.2253483 -7.0641175 -8.6394817 12.027554 -452.57782 0 222400 -452.57783 -452.57783 0.3831229 -0.016317932 0.77591093 0.3897757 -452.57783 0 222500 -452.57783 -452.57783 -1.1907417 -2.8733243 2.1290329 -2.8279338 -452.57783 0 222600 -452.57783 -452.57783 0.26330835 0.26962744 0.24798259 0.27231503 -452.57783 0 222700 -452.57783 -452.57783 0.040767102 0.033924835 0.025673612 0.062702858 -452.57783 0 222800 -452.57783 -452.57783 0.00095161791 0.0009375919 0.0027090648 -0.00079180299 -452.57783 0 222900 -452.57783 -452.57783 -0.019241174 -0.031115584 -0.0094420705 -0.017165869 -452.57783 0 223000 -452.57783 -452.57783 -5.4361989e-05 -1.4707095e-05 -0.00010658749 -4.1791381e-05 -452.57783 0 223100 -452.57783 -452.57783 -3.5258147e-06 2.4422372e-05 -3.773188e-05 2.732064e-06 -452.57783 0 223200 -452.57783 -452.57783 -5.2258967e-08 -5.8531689e-08 -8.6174475e-08 -1.2070738e-08 -452.57783 0 223300 -452.57783 -452.57783 1.61659e-07 2.6598339e-07 1.6600473e-07 5.2988872e-08 -452.57783 0 223334 -452.57783 -452.57783 8.9038345e-09 2.120747e-08 2.5950678e-09 2.9089658e-09 -452.57783 0 Loop time of 1.06869 on 1 procs for 1184 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.575754733 -452.57783155 -452.57783155 Force two-norm initial, final = 0.675931 3.13898e-11 Force max component initial, final = 0.625067 2.25719e-11 Final line search alpha, max atom move = 1 2.25719e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84917 | 0.84917 | 0.84917 | 0.0 | 79.46 Neigh | 0.075626 | 0.075626 | 0.075626 | 0.0 | 7.08 Comm | 0.036129 | 0.036129 | 0.036129 | 0.0 | 3.38 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.12 Other | | 0.1063 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 174 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223334 -452.52451 -452.52451 171.25592 39.624868 28.236719 445.90616 -452.52451 0 223400 -452.52563 -452.52563 -20.7045 -23.764947 5.2750439 -43.623596 -452.52563 0 223500 -452.52565 -452.52565 -6.2581052 6.3566006 -17.758687 -7.3722288 -452.52565 0 223600 -452.52566 -452.52566 0.04134524 0.0023297488 -0.0028729251 0.1245789 -452.52566 0 223700 -452.52566 -452.52566 -0.48058345 -0.0043781927 -1.0722275 -0.36514469 -452.52566 0 223800 -452.52566 -452.52566 -0.11999402 -0.17308526 -0.065202145 -0.12169465 -452.52566 0 223900 -452.52566 -452.52566 0.0053251875 0.014641503 -0.02865036 0.02998442 -452.52566 0 224000 -452.52566 -452.52566 0.0023526889 0.00011205556 0.0049811648 0.0019648463 -452.52566 0 224100 -452.52566 -452.52566 -5.2839436e-06 9.4079529e-05 -0.0001986674 8.8736039e-05 -452.52566 0 224200 -452.52566 -452.52566 -9.7740973e-07 -4.1622429e-07 -1.1990404e-06 -1.3169645e-06 -452.52566 0 224261 -452.52566 -452.52566 1.419612e-07 -4.3366735e-08 2.3552685e-07 2.3372349e-07 -452.52566 0 Loop time of 0.816884 on 1 procs for 927 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 = -452.52451193 -452.525656641 -452.525656641 Force two-norm initial, final = 0.494696 3.58129e-10 Force max component initial, final = 0.47453 2.50687e-10 Final line search alpha, max atom move = 1 2.50687e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65045 | 0.65045 | 0.65045 | 0.0 | 79.63 Neigh | 0.057976 | 0.057976 | 0.057976 | 0.0 | 7.10 Comm | 0.027651 | 0.027651 | 0.027651 | 0.0 | 3.38 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.12 Other | | 0.07966 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 132 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224261 -452.47956 -452.47956 44.709001 -51.708692 -95.157506 280.9932 -452.47956 0 224300 -452.48007 -452.48007 3.4825843 -25.491994 45.005643 -9.0658957 -452.48007 0 224400 -452.48011 -452.48011 20.271696 24.198323 17.809635 18.807131 -452.48011 0 224500 -452.48012 -452.48012 -4.5662183 -5.383148 -4.509789 -3.805718 -452.48012 0 224600 -452.48012 -452.48012 -1.3843337 -3.3140196 0.66638592 -1.5053674 -452.48012 0 224700 -452.48012 -452.48012 0.46009319 0.8447218 0.17900283 0.35655493 -452.48012 0 224800 -452.48012 -452.48012 -0.05683032 -0.072688305 -0.0096138454 -0.088188811 -452.48012 0 224900 -452.48012 -452.48012 -0.009045761 -0.012181677 -0.0023114767 -0.012644129 -452.48012 0 225000 -452.48012 -452.48012 -0.010628415 -0.011676284 -0.01581881 -0.0043901525 -452.48012 0 225100 -452.48012 -452.48012 -1.6673464e-06 -2.0771457e-05 3.5235329e-05 -1.9465911e-05 -452.48012 0 225200 -452.48012 -452.48012 -9.6200866e-07 2.8744987e-06 -2.4921639e-05 1.9161114e-05 -452.48012 0 225300 -452.48012 -452.48012 -6.6211586e-08 2.7529286e-08 -1.9811282e-07 -2.8051222e-08 -452.48012 0 225400 -452.48012 -452.48012 1.4021782e-08 6.2440729e-08 -2.2720194e-08 2.3448105e-09 -452.48012 0 225479 -452.48012 -452.48012 -1.1186672e-09 4.4909735e-09 7.0558667e-09 -1.4902842e-08 -452.48012 0 Loop time of 1.10548 on 1 procs for 1218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.479564738 -452.480119172 -452.480119172 Force two-norm initial, final = 0.332474 2.61045e-11 Force max component initial, final = 0.299066 1.58594e-11 Final line search alpha, max atom move = 1 1.58594e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89914 | 0.89914 | 0.89914 | 0.0 | 81.33 Neigh | 0.056226 | 0.056226 | 0.056226 | 0.0 | 5.09 Comm | 0.036765 | 0.036765 | 0.036765 | 0.0 | 3.33 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.13 Other | | 0.1117 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 120 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 : 225479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225479 -452.44645 -452.44645 -45.537041 -4.6108312 -270.74829 138.74799 -452.44645 0 225500 -452.44658 -452.44658 32.494602 28.855632 32.049048 36.579126 -452.44658 0 225600 -452.4466 -452.4466 2.0259284 4.2016132 2.7292589 -0.8530868 -452.4466 0 225700 -452.4466 -452.4466 -0.10773092 -0.26122771 0.051540599 -0.11350565 -452.4466 0 225800 -452.4466 -452.4466 0.18460065 0.38976833 0.0039970184 0.16003662 -452.4466 0 225900 -452.4466 -452.4466 -0.065592631 -0.043008308 -0.15717429 0.0034047026 -452.4466 0 226000 -452.4466 -452.4466 -0.0065860848 -0.0077015126 -0.027658546 0.015601804 -452.4466 0 226027 -452.4466 -452.4466 0.022508995 -0.014511036 0.046236507 0.035801516 -452.4466 0 Loop time of 0.467417 on 1 procs for 548 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 = -452.446450234 -452.446597187 -452.446597187 Force two-norm initial, final = 0.326396 7.41846e-05 Force max component initial, final = 0.288177 4.92232e-05 Final line search alpha, max atom move = 1 4.92232e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37009 | 0.37009 | 0.37009 | 0.0 | 79.18 Neigh | 0.034507 | 0.034507 | 0.034507 | 0.0 | 7.38 Comm | 0.016318 | 0.016318 | 0.016318 | 0.0 | 3.49 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.12 Other | | 0.04586 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15533 Ave neighs/atom = 133.905 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226027 -452.43176 -452.43176 298.29523 703.80062 -95.287694 286.37278 -452.43176 0 226100 -452.4324 -452.4324 -4.6041336 6.4802619 -6.3828235 -13.909839 -452.4324 0 226200 -452.43242 -452.43242 0.72628279 0.35383334 0.33683989 1.4881751 -452.43242 0 226300 -452.43242 -452.43242 0.71846119 0.17617898 0.82899786 1.1502067 -452.43242 0 226400 -452.43242 -452.43242 0.036595644 -0.033894265 0.01733551 0.12634569 -452.43242 0 226500 -452.43242 -452.43242 -0.00060187988 0.017426113 0.024102873 -0.043334626 -452.43242 0 226600 -452.43242 -452.43242 -0.0028555573 -0.0020875068 0.0090889674 -0.015568133 -452.43242 0 226700 -452.43242 -452.43242 -0.0084457983 -0.0021410943 0.0019058919 -0.025102193 -452.43242 0 226800 -452.43242 -452.43242 0.00023660953 0.001135271 -0.0007934907 0.00036804828 -452.43242 0 226802 -452.43242 -452.43242 0.00012740723 -0.00032032963 -0.00079628662 0.001498838 -452.43242 0 Loop time of 0.700452 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.431759722 -452.432416831 -452.432416831 Force two-norm initial, final = 0.819367 1.96451e-06 Force max component initial, final = 0.749099 1.59554e-06 Final line search alpha, max atom move = 1 1.59554e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53991 | 0.53991 | 0.53991 | 0.0 | 77.08 Neigh | 0.066833 | 0.066833 | 0.066833 | 0.0 | 9.54 Comm | 0.024853 | 0.024853 | 0.024853 | 0.0 | 3.55 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.12 Other | | 0.06789 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 142 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226802 -452.43237 -452.43237 -29.522135 -57.115592 -14.164757 -17.286056 -452.43237 0 226900 -452.43237 -452.43237 -0.15174812 -0.28952671 -0.055900306 -0.10981734 -452.43237 0 227000 -452.43237 -452.43237 0.029283203 0.070936296 -0.003307516 0.020220831 -452.43237 0 227100 -452.43237 -452.43237 -0.058747031 -0.045707842 -0.063504043 -0.067029207 -452.43237 0 227108 -452.43237 -452.43237 0.027287065 0.027171044 0.043834033 0.010856119 -452.43237 0 Loop time of 0.262826 on 1 procs for 306 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 = -452.432371177 -452.432374208 -452.432374208 Force two-norm initial, final = 0.0655893 5.88397e-05 Force max component initial, final = 0.0608009 4.66613e-05 Final line search alpha, max atom move = 1 4.66613e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2226 | 0.2226 | 0.2226 | 0.0 | 84.70 Neigh | 0.0037208 | 0.0037208 | 0.0037208 | 0.0 | 1.42 Comm | 0.008431 | 0.008431 | 0.008431 | 0.0 | 3.21 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.13 Other | | 0.02769 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 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 : 227108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227108 -452.44504 -452.44504 -240.63302 -548.36226 68.522643 -242.05942 -452.44504 0 227200 -452.44551 -452.44551 4.6613509 15.865938 1.1563084 -3.0381938 -452.44551 0 227300 -452.44551 -452.44551 2.8766161 0.37973521 2.1224286 6.1276845 -452.44551 0 227400 -452.44551 -452.44551 -1.3144188 -1.5674378 -0.60541932 -1.7703992 -452.44551 0 227500 -452.44551 -452.44551 -1.2192251 0.33574056 -1.8741886 -2.1192271 -452.44551 0 227600 -452.44551 -452.44551 -0.060049629 -0.044087585 0.25478746 -0.39084876 -452.44551 0 227700 -452.44551 -452.44551 -0.250597 -0.22815308 -0.31893899 -0.20469895 -452.44551 0 227800 -452.44551 -452.44551 0.008575902 0.010551394 0.010753135 0.0044231766 -452.44551 0 227811 -452.44551 -452.44551 -0.00070848084 0.0021975888 9.3801006e-05 -0.0044168323 -452.44551 0 Loop time of 0.619062 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 = -452.445038784 -452.445512547 -452.445512547 Force two-norm initial, final = 0.646196 6.32663e-06 Force max component initial, final = 0.583736 4.70115e-06 Final line search alpha, max atom move = 1 4.70115e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47464 | 0.47464 | 0.47464 | 0.0 | 76.67 Neigh | 0.062452 | 0.062452 | 0.062452 | 0.0 | 10.09 Comm | 0.022249 | 0.022249 | 0.022249 | 0.0 | 3.59 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.12 Other | | 0.05884 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15513 ave 15513 max 15513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15513 Ave neighs/atom = 133.733 Neighbor list builds = 146 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227811 -452.47796 -452.47796 27.472426 -3.5959589 231.00077 -144.98753 -452.47796 0 227900 -452.4781 -452.4781 -2.8853096 0.57092889 1.3248306 -10.551688 -452.4781 0 228000 -452.4781 -452.4781 -2.4822073 -3.3039938 -0.93111168 -3.2115164 -452.4781 0 228100 -452.4781 -452.4781 -0.45325391 -1.1531699 0.089331482 -0.29592328 -452.4781 0 228200 -452.4781 -452.4781 0.010572741 0.023699208 0.068025143 -0.060006126 -452.4781 0 228300 -452.4781 -452.4781 0.011495289 -0.017618105 0.006345045 0.045758928 -452.4781 0 228331 -452.4781 -452.4781 0.0068807908 0.0072513652 0.0052539692 0.0081370381 -452.4781 0 Loop time of 0.511889 on 1 procs for 520 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.477956684 -452.478100911 -452.478100911 Force two-norm initial, final = 0.293194 1.331e-05 Force max component initial, final = 0.245869 8.66184e-06 Final line search alpha, max atom move = 1 8.66184e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40196 | 0.40196 | 0.40196 | 0.0 | 78.52 Neigh | 0.04643 | 0.04643 | 0.04643 | 0.0 | 9.07 Comm | 0.01698 | 0.01698 | 0.01698 | 0.0 | 3.32 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.11 Other | | 0.04585 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 104 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 : 228331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228331 -452.52331 -452.52331 -112.40047 13.52501 -33.700063 -317.02635 -452.52331 0 228400 -452.52386 -452.52386 3.3958375 1.5310997 -1.345351 10.001764 -452.52386 0 228500 -452.52388 -452.52388 1.466631 1.2460256 0.94001594 2.2138514 -452.52388 0 228600 -452.52388 -452.52388 -0.11334014 0.09198281 -0.19404449 -0.23795872 -452.52388 0 228700 -452.52388 -452.52388 -0.033296917 0.0021238054 -0.015818863 -0.086195692 -452.52388 0 228800 -452.52388 -452.52388 0.0040363761 0.0019887077 0.0025575506 0.00756287 -452.52388 0 228900 -452.52388 -452.52388 0.0033169914 0.0025541378 0.00073551563 0.0066613207 -452.52388 0 229000 -452.52388 -452.52388 0.0015813227 6.1180639e-05 0.0023380155 0.0023447719 -452.52388 0 229100 -452.52388 -452.52388 -0.00025364426 -0.0001619753 -0.00031968382 -0.00027927366 -452.52388 0 229183 -452.52388 -452.52388 2.3201012e-06 -1.4464233e-05 -1.0201974e-05 3.162651e-05 -452.52388 0 Loop time of 0.795251 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 = -452.52331372 -452.523883844 -452.523883844 Force two-norm initial, final = 0.35143 3.99456e-08 Force max component initial, final = 0.337431 3.36649e-08 Final line search alpha, max atom move = 1 3.36649e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59969 | 0.59969 | 0.59969 | 0.0 | 75.41 Neigh | 0.090823 | 0.090823 | 0.090823 | 0.0 | 11.42 Comm | 0.028422 | 0.028422 | 0.028422 | 0.0 | 3.57 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.11 Other | | 0.07528 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15531 ave 15531 max 15531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15531 Ave neighs/atom = 133.888 Neighbor list builds = 200 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229183 -452.57452 -452.57452 -176.15488 -4.8593049 -90.054497 -433.55083 -452.57452 0 229200 -452.57523 -452.57523 243.422 287.51433 309.38752 133.36416 -452.57523 0 229300 -452.57556 -452.57556 5.9261932 2.9411186 2.560308 12.277153 -452.57556 0 229400 -452.57559 -452.57559 0.15487089 0.10792076 0.12412873 0.23256317 -452.57559 0 229500 -452.57559 -452.57559 0.086818973 0.15459787 -0.0025015849 0.10836064 -452.57559 0 229600 -452.57559 -452.57559 0.26133796 0.052672574 0.50056477 0.23077653 -452.57559 0 229700 -452.57559 -452.57559 0.00034568225 -0.0020242201 0.0022071366 0.00085413026 -452.57559 0 229800 -452.57559 -452.57559 9.2459372e-06 2.7995254e-05 -8.7026147e-06 8.4451722e-06 -452.57559 0 229810 -452.57559 -452.57559 1.7599792e-05 -2.0605959e-05 0.00011609261 -4.2687273e-05 -452.57559 0 Loop time of 0.586934 on 1 procs for 627 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 = -452.57451924 -452.575589738 -452.575589738 Force two-norm initial, final = 0.487147 1.48034e-07 Force max component initial, final = 0.461419 1.23542e-07 Final line search alpha, max atom move = 1 1.23542e-07 Iterations, force evaluations = 627 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43793 | 0.43793 | 0.43793 | 0.0 | 74.61 Neigh | 0.072415 | 0.072415 | 0.072415 | 0.0 | 12.34 Comm | 0.021156 | 0.021156 | 0.021156 | 0.0 | 3.60 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.11 Other | | 0.05464 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 182 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229810 -452.63073 -452.63073 -171.24052 -7.9559657 -12.241948 -493.52364 -452.63073 0 229900 -452.63223 -452.63223 -0.4665847 -4.0453866 -5.7338136 8.3794461 -452.63223 0 230000 -452.63226 -452.63226 -0.21308125 -0.53782618 -0.6016063 0.50018873 -452.63226 0 230100 -452.63226 -452.63226 -0.31123327 -0.63253424 -0.21352643 -0.087639144 -452.63226 0 230200 -452.63226 -452.63226 -0.058553675 0.010678086 0.055418305 -0.24175742 -452.63226 0 230300 -452.63226 -452.63226 -0.44812593 -0.5760851 -0.25297032 -0.51532239 -452.63226 0 230400 -452.63226 -452.63226 -0.012586886 -0.054837445 -0.049890482 0.066967269 -452.63226 0 230500 -452.63226 -452.63226 0.010520514 0.012220042 0.0094094959 0.0099320035 -452.63226 0 230600 -452.63226 -452.63226 -0.0004705865 6.2382232e-05 8.8604712e-05 -0.0015627465 -452.63226 0 230663 -452.63226 -452.63226 0.00058112491 0.00050656362 0.00050518217 0.00073162896 -452.63226 0 Loop time of 0.806478 on 1 procs for 853 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 = -452.630733339 -452.63226076 -452.63226076 Force two-norm initial, final = 0.54457 1.15928e-06 Force max component initial, final = 0.525183 7.78661e-07 Final line search alpha, max atom move = 1 7.78661e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61486 | 0.61486 | 0.61486 | 0.0 | 76.24 Neigh | 0.083801 | 0.083801 | 0.083801 | 0.0 | 10.39 Comm | 0.028901 | 0.028901 | 0.028901 | 0.0 | 3.58 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.12 Other | | 0.07781 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 188 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230663 -452.69361 -452.69361 -262.41245 6.6330507 -447.03939 -346.83101 -452.69361 0 230700 -452.69582 -452.69582 82.177516 132.39151 115.67969 -1.5386525 -452.69582 0 230800 -452.69593 -452.69593 2.3275118 2.2447207 -3.5493515 8.2871664 -452.69593 0 230900 -452.69597 -452.69597 -53.167481 -56.480596 -56.693029 -46.328819 -452.69597 0 231000 -452.69598 -452.69598 0.10330036 -1.6115337 -1.8820477 3.8034824 -452.69598 0 231100 -452.69598 -452.69598 0.98098875 1.9501248 0.67996552 0.3128759 -452.69598 0 231200 -452.69598 -452.69598 0.62426792 0.41581459 0.91092973 0.54605943 -452.69598 0 231300 -452.69598 -452.69598 -0.10038516 -0.029809371 -0.091401034 -0.17994507 -452.69598 0 231400 -452.69598 -452.69598 0.048976471 0.033342574 0.029011962 0.084574878 -452.69598 0 231500 -452.69598 -452.69598 0.01027032 0.0075875504 0.0010339925 0.022189416 -452.69598 0 231600 -452.69598 -452.69598 0.012544276 0.011451006 0.038505734 -0.012323911 -452.69598 0 231700 -452.69598 -452.69598 0.0030465136 0.0048790269 -0.0004359914 0.0046965052 -452.69598 0 231800 -452.69598 -452.69598 3.3670647e-05 -7.2250427e-05 0.00011359821 5.9664155e-05 -452.69598 0 231900 -452.69598 -452.69598 1.5654215e-05 3.4495507e-05 -1.7822062e-06 1.4249343e-05 -452.69598 0 232000 -452.69598 -452.69598 7.8121518e-07 8.1153361e-07 9.0726942e-07 6.2484251e-07 -452.69598 0 232100 -452.69598 -452.69598 -2.4891394e-10 3.4983885e-08 -2.0740675e-08 -1.4989952e-08 -452.69598 0 232200 -452.69598 -452.69598 1.5998827e-09 2.5546475e-09 -3.0487383e-09 5.2937389e-09 -452.69598 0 232201 -452.69598 -452.69598 -7.7628709e-09 -4.8719693e-09 -1.0349223e-08 -8.0674209e-09 -452.69598 0 Loop time of 1.45313 on 1 procs for 1538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.693613215 -452.695980365 -452.695980365 Force two-norm initial, final = 0.630684 1.52888e-11 Force max component initial, final = 0.47565 1.10123e-11 Final line search alpha, max atom move = 1 1.10123e-11 Iterations, force evaluations = 1538 3094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0893 | 1.0893 | 1.0893 | 0.0 | 74.96 Neigh | 0.17021 | 0.17021 | 0.17021 | 0.0 | 11.71 Comm | 0.053148 | 0.053148 | 0.053148 | 0.0 | 3.66 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.0016849 | 0.0016849 | 0.0016849 | 0.0 | 0.12 Other | | 0.1385 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 398 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232201 -452.76308 -452.76308 -662.03903 -253.42268 -286.0201 -1446.6743 -452.76308 0 232300 -452.77382 -452.77382 -26.501916 10.710704 -9.5636357 -80.652815 -452.77382 0 232400 -452.77409 -452.77409 14.214476 17.26298 16.356392 9.0240566 -452.77409 0 232500 -452.77411 -452.77411 -9.1923687 -4.2625541 -3.0389194 -20.275633 -452.77411 0 232600 -452.77411 -452.77411 2.9165708 -2.2254881 0.098530271 10.87667 -452.77411 0 232700 -452.77411 -452.77411 6.6599696 7.5155599 7.5671236 4.8972252 -452.77411 0 232800 -452.77412 -452.77412 1.9786948 2.1905752 1.7081144 2.0373948 -452.77412 0 232900 -452.77412 -452.77412 -0.43221833 -0.65274103 -0.60404951 -0.039864461 -452.77412 0 233000 -452.77412 -452.77412 -0.02366825 -0.14606159 0.056506423 0.018550422 -452.77412 0 233100 -452.77412 -452.77412 0.038838287 0.090634226 -0.07681624 0.10269687 -452.77412 0 233200 -452.77412 -452.77412 -0.00025533583 -0.00013292123 -0.00044884062 -0.00018424563 -452.77412 0 233300 -452.77412 -452.77412 9.714256e-06 -6.2803443e-06 -5.5273657e-06 4.0950478e-05 -452.77412 0 233400 -452.77412 -452.77412 -3.496881e-07 -2.8922359e-08 8.1458277e-07 -1.8347247e-06 -452.77412 0 233491 -452.77412 -452.77412 -7.5877539e-08 -5.4839097e-08 -6.5347723e-08 -1.074458e-07 -452.77412 0 Loop time of 1.25315 on 1 procs for 1290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.763083431 -452.774119861 -452.774119861 Force two-norm initial, final = 1.6162 1.46358e-10 Force max component initial, final = 1.53892 1.14357e-10 Final line search alpha, max atom move = 1 1.14357e-10 Iterations, force evaluations = 1290 2587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89818 | 0.89818 | 0.89818 | 0.0 | 71.67 Neigh | 0.19063 | 0.19063 | 0.19063 | 0.0 | 15.21 Comm | 0.047478 | 0.047478 | 0.047478 | 0.0 | 3.79 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0013902 | 0.0013902 | 0.0013902 | 0.0 | 0.11 Other | | 0.1153 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 420 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233491 -452.86671 -452.86671 -667.3474 -481.40556 -371.00369 -1149.633 -452.86671 0 233500 -452.87198 -452.87198 498.75978 304.19431 675.88995 516.19509 -452.87198 0 233600 -452.87409 -452.87409 -8.4748778 -3.3410957 -1.2586468 -20.824891 -452.87409 0 233700 -452.87431 -452.87431 -1.1106063 -1.357779 0.7234143 -2.6974542 -452.87431 0 233800 -452.87432 -452.87432 -2.2087758 -7.7090352 -8.8927212 9.9754291 -452.87432 0 233900 -452.87432 -452.87432 -0.0033567709 0.22066038 -2.3990717 2.168341 -452.87432 0 234000 -452.87432 -452.87432 1.7218288 -0.42056765 3.427701 2.1583531 -452.87432 0 234100 -452.87432 -452.87432 0.7225163 -0.22601152 1.2158248 1.1777356 -452.87432 0 234200 -452.87432 -452.87432 -0.014931445 -0.1707494 0.022172491 0.10378257 -452.87432 0 234300 -452.87432 -452.87432 -7.9038972e-05 -0.0008581673 0.01469901 -0.014077959 -452.87432 0 234384 -452.87432 -452.87432 3.441249e-06 -0.0010493249 0.0037684723 -0.0027088236 -452.87432 0 Loop time of 0.86337 on 1 procs for 893 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.866713391 -452.874322584 -452.874322584 Force two-norm initial, final = 1.41613 6.20329e-06 Force max component initial, final = 1.22228 4.0046e-06 Final line search alpha, max atom move = 1 4.0046e-06 Iterations, force evaluations = 893 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64152 | 0.64152 | 0.64152 | 0.0 | 74.30 Neigh | 0.10634 | 0.10634 | 0.10634 | 0.0 | 12.32 Comm | 0.031787 | 0.031787 | 0.031787 | 0.0 | 3.68 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.11 Other | | 0.08256 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 232 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234384 -452.97639 -452.97639 -390.53582 -111.30612 -216.15118 -844.15018 -452.97639 0 234400 -452.98069 -452.98069 173.23967 173.64002 232.97282 113.10617 -452.98069 0 234500 -452.98133 -452.98133 -18.888761 -22.10415 -22.760132 -11.802001 -452.98133 0 234600 -452.98147 -452.98147 5.4740202 6.7910694 6.058936 3.5720551 -452.98147 0 234700 -452.98147 -452.98147 1.1768506 0.1633018 -0.34789058 3.7151405 -452.98147 0 234800 -452.98147 -452.98147 0.25205989 -0.16733316 -0.00064997092 0.92416279 -452.98147 0 234900 -452.98147 -452.98147 0.24545717 0.17306245 0.32197495 0.24133411 -452.98147 0 235000 -452.98147 -452.98147 0.031331082 0.11665022 -0.10550541 0.082848432 -452.98147 0 235100 -452.98147 -452.98147 0.00084524827 0.0020252868 0.0011226946 -0.0006122366 -452.98147 0 235200 -452.98147 -452.98147 -9.7599662e-07 -3.2590358e-06 4.1358021e-06 -3.8047562e-06 -452.98147 0 235300 -452.98147 -452.98147 -3.2321583e-07 -4.0545763e-07 -1.7755834e-07 -3.8663151e-07 -452.98147 0 235347 -452.98147 -452.98147 -4.6412376e-08 -5.6281577e-08 -4.1272275e-08 -4.1683277e-08 -452.98147 0 Loop time of 0.898783 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 = -452.976391618 -452.981473383 -452.981473383 Force two-norm initial, final = 0.971118 9.67029e-11 Force max component initial, final = 0.897122 5.97843e-11 Final line search alpha, max atom move = 1 5.97843e-11 Iterations, force evaluations = 963 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66158 | 0.66158 | 0.66158 | 0.0 | 73.61 Neigh | 0.11861 | 0.11861 | 0.11861 | 0.0 | 13.20 Comm | 0.033437 | 0.033437 | 0.033437 | 0.0 | 3.72 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.12 Other | | 0.08393 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 278 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235347 -453.07737 -453.07737 -285.94241 -42.724718 -174.93325 -640.16927 -453.07737 0 235400 -453.08138 -453.08138 96.030378 198.59185 131.44351 -41.944225 -453.08138 0 235500 -453.08156 -453.08156 13.651753 9.7541406 9.6167823 21.584337 -453.08156 0 235600 -453.08163 -453.08163 0.90913907 1.1011391 1.1346584 0.49161964 -453.08163 0 235700 -453.08163 -453.08163 -0.16872121 2.2261337 -1.4525443 -1.279753 -453.08163 0 235800 -453.08164 -453.08164 0.46666867 0.18963426 -2.2463154 3.4566871 -453.08164 0 235900 -453.08164 -453.08164 0.25687941 0.37712599 0.52903614 -0.13552391 -453.08164 0 235911 -453.08164 -453.08164 0.018660335 0.011953352 0.021005922 0.02302173 -453.08164 0 Loop time of 0.58942 on 1 procs for 564 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 = -453.07737273 -453.081635656 -453.081635656 Force two-norm initial, final = 0.748337 9.02807e-05 Force max component initial, final = 0.680173 3.40289e-05 Final line search alpha, max atom move = 1 3.40289e-05 Iterations, force evaluations = 564 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38592 | 0.38592 | 0.38592 | 0.0 | 65.48 Neigh | 0.12953 | 0.12953 | 0.12953 | 0.0 | 21.98 Comm | 0.024198 | 0.024198 | 0.024198 | 0.0 | 4.11 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.11 Other | | 0.04902 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 324 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235911 -453.17621 -453.17621 -303.24584 -224.65803 -298.75446 -386.32502 -453.17621 0 236000 -453.17965 -453.17965 2.5754351 8.7693344 3.1606545 -4.2036835 -453.17965 0 236100 -453.17973 -453.17973 -84.098761 -92.218936 -98.398609 -61.678739 -453.17973 0 236200 -453.17975 -453.17975 -0.82711262 -0.44276214 -0.3801441 -1.6584316 -453.17975 0 236300 -453.17975 -453.17975 6.6693746 2.5721423 13.602754 3.8332278 -453.17975 0 236400 -453.17975 -453.17975 0.024657511 0.09999538 0.0837708 -0.10979365 -453.17975 0 236435 -453.17975 -453.17975 0.020110865 0.018936514 0.022033984 0.019362096 -453.17975 0 Loop time of 0.601904 on 1 procs for 524 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 = -453.176210122 -453.179748109 -453.179748109 Force two-norm initial, final = 0.620481 4.6083e-05 Force max component initial, final = 0.410372 2.34012e-05 Final line search alpha, max atom move = 1 2.34012e-05 Iterations, force evaluations = 524 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38961 | 0.38961 | 0.38961 | 0.0 | 64.73 Neigh | 0.13427 | 0.13427 | 0.13427 | 0.0 | 22.31 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 4.18 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.10 Other | | 0.05213 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 300 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236435 -453.26694 -453.26694 -113.70416 -43.830406 -106.18329 -191.09879 -453.26694 0 236500 -453.26865 -453.26865 4.8610692 8.5646756 13.383222 -7.3646906 -453.26865 0 236600 -453.26866 -453.26866 -1.0177219 -2.1163407 -2.8167429 1.8799178 -453.26866 0 236700 -453.26866 -453.26866 -0.20885594 -1.1025837 0.9938543 -0.51783843 -453.26866 0 236800 -453.26866 -453.26866 -1.6208949 -2.568507 -0.69930362 -1.5948739 -453.26866 0 236900 -453.26866 -453.26866 0.015780093 -0.0032385463 0.020306914 0.030271912 -453.26866 0 237000 -453.26866 -453.26866 0.024033236 -0.0051198934 0.053696701 0.023522901 -453.26866 0 237100 -453.26866 -453.26866 0.005796151 0.0072861518 0.0050894502 0.0050128511 -453.26866 0 237200 -453.26866 -453.26866 0.0041640296 -2.464103e-06 0.0081832494 0.0043113034 -453.26866 0 237300 -453.26866 -453.26866 5.2018883e-06 4.1641075e-05 -1.9508509e-05 -6.5269009e-06 -453.26866 0 237400 -453.26866 -453.26866 3.5232877e-05 5.1612283e-05 2.0647248e-05 3.34391e-05 -453.26866 0 237500 -453.26866 -453.26866 -2.8786964e-07 -6.4408162e-07 -5.8247638e-09 -2.1370253e-07 -453.26866 0 237600 -453.26866 -453.26866 -1.947467e-08 -1.1930174e-08 -3.8145082e-08 -8.3487534e-09 -453.26866 0 237636 -453.26866 -453.26866 -7.6762196e-09 -3.0577803e-09 -1.7519651e-08 -2.4512271e-09 -453.26866 0 Loop time of 0.993609 on 1 procs for 1201 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.266938421 -453.268658847 -453.268658847 Force two-norm initial, final = 0.302018 2.36196e-11 Force max component initial, final = 0.202948 1.86064e-11 Final line search alpha, max atom move = 1 1.86064e-11 Iterations, force evaluations = 1201 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79937 | 0.79937 | 0.79937 | 0.0 | 80.45 Neigh | 0.058331 | 0.058331 | 0.058331 | 0.0 | 5.87 Comm | 0.034168 | 0.034168 | 0.034168 | 0.0 | 3.44 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.12 Other | | 0.1003 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 136 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237636 -453.33529 -453.33529 -357.9026 -315.64347 -18.438289 -739.62603 -453.33529 0 237700 -453.33789 -453.33789 0.83325593 17.772718 90.759381 -106.03233 -453.33789 0 237800 -453.33806 -453.33806 -0.95876761 -6.860355 -13.255741 17.239794 -453.33806 0 237900 -453.33807 -453.33807 14.786038 10.778571 22.565854 11.013689 -453.33807 0 238000 -453.33807 -453.33807 -0.948257 -1.3241032 -1.4003077 -0.12036008 -453.33807 0 238100 -453.33808 -453.33808 8.7906612 -4.0945958 11.21972 19.24686 -453.33808 0 238200 -453.33808 -453.33808 -0.11260302 -0.16731877 0.048095964 -0.21858627 -453.33808 0 238300 -453.33808 -453.33808 -0.0092763053 -0.0069187662 -0.010094163 -0.010815986 -453.33808 0 238400 -453.33808 -453.33808 0.01686322 0.010832012 0.019087509 0.02067014 -453.33808 0 238500 -453.33808 -453.33808 0.00019582337 -0.00034801778 0.00010820423 0.00082728365 -453.33808 0 238600 -453.33808 -453.33808 6.1009441e-06 -3.4754486e-06 1.7185274e-05 4.5930068e-06 -453.33808 0 Loop time of 0.941923 on 1 procs for 964 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 = -453.335293636 -453.338077605 -453.338077605 Force two-norm initial, final = 0.874872 1.95093e-08 Force max component initial, final = 0.785442 1.82427e-08 Final line search alpha, max atom move = 1 1.82427e-08 Iterations, force evaluations = 964 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68088 | 0.68088 | 0.68088 | 0.0 | 72.29 Neigh | 0.13708 | 0.13708 | 0.13708 | 0.0 | 14.55 Comm | 0.035709 | 0.035709 | 0.035709 | 0.0 | 3.79 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.11 Other | | 0.08705 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 314 Dangerous builds = 236 Displacing atoms ... WARNING: Using '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) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238600 -453.37978 -453.37978 -234.35763 -302.28564 56.897588 -457.68484 -453.37978 0 238700 -453.38093 -453.38093 -40.900056 -55.206459 -25.53863 -41.955078 -453.38093 0 238800 -453.38095 -453.38095 -4.0323382 -2.5243187 -0.61938991 -8.9533061 -453.38095 0 238900 -453.38095 -453.38095 -2.9812759 -1.0972405 -3.2052973 -4.6412898 -453.38095 0 239000 -453.38095 -453.38095 -0.12237653 -0.13073258 -0.14305375 -0.093343259 -453.38095 0 239100 -453.38095 -453.38095 -0.008071338 0.002273551 -0.029530855 0.0030432905 -453.38095 0 239200 -453.38095 -453.38095 -0.009740275 -0.020600872 -0.0042360473 -0.0043839054 -453.38095 0 239300 -453.38095 -453.38095 -0.0061207991 0.0040751566 -0.0096896954 -0.012747858 -453.38095 0 239400 -453.38095 -453.38095 -0.00027352474 -0.0010046491 -0.00015292974 0.00033700466 -453.38095 0 239500 -453.38095 -453.38095 -3.9751937e-06 -2.662483e-06 -4.1400339e-06 -5.1230643e-06 -453.38095 0 239600 -453.38095 -453.38095 -8.2836803e-07 5.0113088e-07 -7.4437989e-07 -2.2418551e-06 -453.38095 0 239700 -453.38095 -453.38095 -1.7995322e-07 -3.3588866e-07 -6.3336674e-08 -1.4063432e-07 -453.38095 0 239781 -453.38095 -453.38095 -1.8387227e-08 -2.2421753e-08 -7.495021e-09 -2.5244908e-08 -453.38095 0 Loop time of 1.08177 on 1 procs for 1181 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 = -453.379779347 -453.380951557 -453.380951557 Force two-norm initial, final = 0.598785 3.68904e-11 Force max component initial, final = 0.485951 2.68072e-11 Final line search alpha, max atom move = 1 2.68072e-11 Iterations, force evaluations = 1181 2379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84433 | 0.84433 | 0.84433 | 0.0 | 78.05 Neigh | 0.087822 | 0.087822 | 0.087822 | 0.0 | 8.12 Comm | 0.0385 | 0.0385 | 0.0385 | 0.0 | 3.56 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.03 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.12 Other | | 0.1096 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 194 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239781 -453.39825 -453.39825 -124.87646 -280.13127 127.12796 -221.62605 -453.39825 0 239800 -453.3985 -453.3985 -18.96132 -23.135675 -24.02871 -9.719576 -453.3985 0 239900 -453.39856 -453.39856 -1.5384193 5.517261 -0.83826685 -9.2942522 -453.39856 0 240000 -453.39856 -453.39856 1.1222584 1.1050597 -0.30592518 2.5676407 -453.39856 0 240100 -453.39856 -453.39856 -0.28286494 -0.23620465 -0.2687829 -0.34360728 -453.39856 0 240200 -453.39856 -453.39856 0.024674767 -0.12921108 0.11816066 0.08507472 -453.39856 0 240300 -453.39856 -453.39856 -0.053406849 -0.0037851907 -0.12112411 -0.035311247 -453.39856 0 240363 -453.39856 -453.39856 0.005507889 0.0089617132 0.00089357659 0.0066683771 -453.39856 0 Loop time of 0.52396 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.398250423 -453.398564533 -453.398564533 Force two-norm initial, final = 0.407108 1.58555e-05 Force max component initial, final = 0.297398 9.5154e-06 Final line search alpha, max atom move = 1 9.5154e-06 Iterations, force evaluations = 582 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40606 | 0.40606 | 0.40606 | 0.0 | 77.50 Neigh | 0.04602 | 0.04602 | 0.04602 | 0.0 | 8.78 Comm | 0.018798 | 0.018798 | 0.018798 | 0.0 | 3.59 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.12 Other | | 0.05235 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 104 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240363 -453.39359 -453.39359 -9.112737 -223.82288 187.18656 9.2981109 -453.39359 0 240400 -453.39365 -453.39365 -1.5944269 -2.6051467 -0.78676506 -1.391369 -453.39365 0 240500 -453.39365 -453.39365 0.70491012 -0.37869541 1.132122 1.3613037 -453.39365 0 240600 -453.39365 -453.39365 0.52111451 0.19260306 0.58299827 0.78774219 -453.39365 0 240700 -453.39365 -453.39365 0.28300018 0.27776235 0.36186192 0.20937627 -453.39365 0 240800 -453.39365 -453.39365 0.15325886 0.23844461 0.01869686 0.20263511 -453.39365 0 240900 -453.39365 -453.39365 0.016695994 0.12151703 -0.087871841 0.016442793 -453.39365 0 240956 -453.39365 -453.39365 0.010077185 0.0072352812 0.013606881 0.009389393 -453.39365 0 Loop time of 0.460423 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 = -453.393591755 -453.393652052 -453.393652052 Force two-norm initial, final = 0.310172 2.42312e-05 Force max component initial, final = 0.237605 1.44416e-05 Final line search alpha, max atom move = 1 1.44416e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38402 | 0.38402 | 0.38402 | 0.0 | 83.41 Neigh | 0.012426 | 0.012426 | 0.012426 | 0.0 | 2.70 Comm | 0.015294 | 0.015294 | 0.015294 | 0.0 | 3.32 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.13 Other | | 0.04798 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240956 -453.36418 -453.36418 307.13535 110.92919 190.51856 619.9583 -453.36418 0 241000 -453.36493 -453.36493 11.664347 -5.7496582 2.4358219 38.306877 -453.36493 0 241100 -453.36496 -453.36496 3.2180034 3.1239647 2.9267311 3.6033143 -453.36496 0 241200 -453.36496 -453.36496 0.3968566 0.68122904 0.23536577 0.27397499 -453.36496 0 241300 -453.36496 -453.36496 -0.039600287 0.085638252 0.0050854932 -0.20952461 -453.36496 0 241400 -453.36496 -453.36496 -0.00030730707 -0.00022394226 -0.00059587103 -0.00010210792 -453.36496 0 241500 -453.36496 -453.36496 -0.00013805806 -0.00016064698 -9.6761154e-05 -0.00015676606 -453.36496 0 241600 -453.36496 -453.36496 -9.3979383e-07 3.6736072e-07 -5.6812834e-06 2.4945412e-06 -453.36496 0 241700 -453.36496 -453.36496 2.2930432e-09 3.6859953e-08 6.4387557e-09 -3.6419579e-08 -453.36496 0 241800 -453.36496 -453.36496 -4.5135729e-09 -5.3019883e-09 -7.9146013e-09 -3.2412921e-10 -453.36496 0 241884 -453.36496 -453.36496 -2.228185e-09 -3.6137911e-09 6.377919e-10 -3.7085558e-09 -453.36496 0 Loop time of 0.809136 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.364178389 -453.364961587 -453.364961587 Force two-norm initial, final = 0.709545 5.73557e-12 Force max component initial, final = 0.658131 3.93663e-12 Final line search alpha, max atom move = 1 3.93663e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63861 | 0.63861 | 0.63861 | 0.0 | 78.92 Neigh | 0.059222 | 0.059222 | 0.059222 | 0.0 | 7.32 Comm | 0.028184 | 0.028184 | 0.028184 | 0.0 | 3.48 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.12 Other | | 0.08199 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 144 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241884 -453.3351 -453.3351 132.62152 -129.15607 228.70035 298.3203 -453.3351 0 241900 -453.33558 -453.33558 67.145709 47.605014 91.382554 62.449559 -453.33558 0 242000 -453.33577 -453.33577 0.51364934 -2.3909418 -3.3396415 7.2715313 -453.33577 0 242100 -453.33583 -453.33583 -4.63044 -2.7437535 -5.9177202 -5.2298463 -453.33583 0 242200 -453.33585 -453.33585 0.58926379 0.97814219 1.0740425 -0.28439333 -453.33585 0 242300 -453.33585 -453.33585 2.6638975 -0.87334837 2.4862571 6.3787837 -453.33585 0 242400 -453.33585 -453.33585 0.054549727 -0.79902234 1.6130766 -0.65040504 -453.33585 0 242500 -453.33585 -453.33585 0.040545681 0.040091025 0.046936175 0.034609842 -453.33585 0 242600 -453.33585 -453.33585 -0.0070944662 -0.0071742352 -0.0068894994 -0.007219664 -453.33585 0 242700 -453.33585 -453.33585 -8.6169556e-07 -2.5561789e-06 -4.0511143e-06 4.0222064e-06 -453.33585 0 242800 -453.33585 -453.33585 1.2514248e-08 8.4362054e-08 -6.4409612e-08 1.7590301e-08 -453.33585 0 242900 -453.33585 -453.33585 3.2534384e-09 6.695258e-09 1.4273473e-09 1.63771e-09 -453.33585 0 242914 -453.33585 -453.33585 3.3122454e-09 -1.0776211e-09 8.6384146e-09 2.3759426e-09 -453.33585 0 Loop time of 0.973795 on 1 procs for 1030 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 = -453.335103416 -453.335849115 -453.335849115 Force two-norm initial, final = 0.429221 1.08936e-11 Force max component initial, final = 0.316711 9.17098e-12 Final line search alpha, max atom move = 1 9.17098e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71553 | 0.71553 | 0.71553 | 0.0 | 73.48 Neigh | 0.12829 | 0.12829 | 0.12829 | 0.0 | 13.17 Comm | 0.036361 | 0.036361 | 0.036361 | 0.0 | 3.73 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.03 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.11 Other | | 0.09226 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 294 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242914 -453.2955 -453.2955 163.77109 -59.823278 217.89349 333.24307 -453.2955 0 243000 -453.29632 -453.29632 -17.524585 -7.2568644 -18.595882 -26.721009 -453.29632 0 243100 -453.29634 -453.29634 4.9436565 -3.7646539 -2.8291675 21.424791 -453.29634 0 243200 -453.29635 -453.29635 6.9579851 13.135011 -5.5020882 13.241032 -453.29635 0 243300 -453.29636 -453.29636 -2.0067545 -0.8619487 -0.90397507 -4.2543398 -453.29636 0 243400 -453.29636 -453.29636 -0.11898958 1.1010316 -0.046222194 -1.4117781 -453.29636 0 243500 -453.29636 -453.29636 0.43194343 -0.17832995 0.22467819 1.2494821 -453.29636 0 243600 -453.29636 -453.29636 -17.812033 -18.029613 -7.8932227 -27.513262 -453.29636 0 243643 -453.29636 -453.29636 0.021904028 -0.055527832 0.040245505 0.080994413 -453.29636 0 Loop time of 0.722794 on 1 procs for 729 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.295502514 -453.296360563 -453.296360563 Force two-norm initial, final = 0.44671 0.000131371 Force max component initial, final = 0.35383 8.60009e-05 Final line search alpha, max atom move = 1 8.60009e-05 Iterations, force evaluations = 729 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50725 | 0.50725 | 0.50725 | 0.0 | 70.18 Neigh | 0.12253 | 0.12253 | 0.12253 | 0.0 | 16.95 Comm | 0.027969 | 0.027969 | 0.027969 | 0.0 | 3.87 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.11 Other | | 0.06414 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 291 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243643 -453.2498 -453.2498 192.30462 5.0538523 200.06624 371.79376 -453.2498 0 243700 -453.25126 -453.25126 7.1012193 -3.0995582 9.6778453 14.725371 -453.25126 0 243800 -453.25147 -453.25147 -26.271773 -21.285161 -21.284253 -36.245906 -453.25147 0 243900 -453.25151 -453.25151 -8.9148281 -1.8488169 -3.5223172 -21.37335 -453.25151 0 244000 -453.25154 -453.25154 13.894347 15.360796 15.330452 10.991792 -453.25154 0 244100 -453.25154 -453.25154 -4.150885 -4.8019894 -5.0896963 -2.5609693 -453.25154 0 244200 -453.25154 -453.25154 1.1111027 0.65472817 0.51709559 2.1614844 -453.25154 0 244300 -453.25154 -453.25154 0.1435339 -2.5705105 3.9057311 -0.90461896 -453.25154 0 244352 -453.25154 -453.25154 -0.00072183651 -0.017117192 0.0059547799 0.0089969021 -453.25154 0 Loop time of 0.751356 on 1 procs for 709 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 = -453.24979864 -453.251541084 -453.251541084 Force two-norm initial, final = 0.46613 2.2596e-05 Force max component initial, final = 0.394758 1.81803e-05 Final line search alpha, max atom move = 1 1.81803e-05 Iterations, force evaluations = 709 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48072 | 0.48072 | 0.48072 | 0.0 | 63.98 Neigh | 0.17767 | 0.17767 | 0.17767 | 0.0 | 23.65 Comm | 0.031012 | 0.031012 | 0.031012 | 0.0 | 4.13 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.10 Other | | 0.06109 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 409 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244352 -453.2044 -453.2044 99.520557 61.026952 97.769122 139.7656 -453.2044 0 244400 -453.20501 -453.20501 -18.544749 -20.367084 -20.312246 -14.954917 -453.20501 0 244500 -453.20504 -453.20504 -7.328598 -9.0731879 -8.4041564 -4.5084496 -453.20504 0 244600 -453.20504 -453.20504 1.0999258 1.3408631 1.4672145 0.49169977 -453.20504 0 244700 -453.20504 -453.20504 -0.81148287 -0.91283048 -0.87719423 -0.64442389 -453.20504 0 244800 -453.20504 -453.20504 -0.032486946 -0.11129079 0.021035289 -0.0072053405 -453.20504 0 244900 -453.20504 -453.20504 -0.0096247437 0.041186622 0.017047504 -0.087108357 -453.20504 0 245000 -453.20504 -453.20504 -0.00063756975 -0.00063351002 -0.00069095835 -0.00058824087 -453.20504 0 245100 -453.20504 -453.20504 -8.7735174e-07 -8.2191496e-07 1.487599e-06 -3.2977392e-06 -453.20504 0 245200 -453.20504 -453.20504 -9.494387e-08 -2.2522155e-07 -1.531133e-07 9.3503242e-08 -453.20504 0 245275 -453.20504 -453.20504 8.6665827e-09 4.8151336e-10 6.7560579e-09 1.8762177e-08 -453.20504 0 Loop time of 0.925874 on 1 procs for 923 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 = -453.204396832 -453.205039099 -453.205039099 Force two-norm initial, final = 0.221519 2.41873e-11 Force max component initial, final = 0.14842 1.99234e-11 Final line search alpha, max atom move = 1 1.99234e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72288 | 0.72288 | 0.72288 | 0.0 | 78.08 Neigh | 0.07337 | 0.07337 | 0.07337 | 0.0 | 7.92 Comm | 0.02982 | 0.02982 | 0.02982 | 0.0 | 3.22 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.11 Other | | 0.09864 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 163 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245275 -453.16218 -453.16218 202.40663 306.86816 101.36509 198.98664 -453.16218 0 245300 -453.16297 -453.16297 3.0087085 4.2324542 -18.38973 23.183402 -453.16297 0 245400 -453.16302 -453.16302 1.6365093 30.578049 -6.8021949 -18.866326 -453.16302 0 245500 -453.16304 -453.16304 5.5059082 10.591999 2.8230962 3.1026292 -453.16304 0 245600 -453.16304 -453.16304 -0.55496987 -1.5465087 -1.0025452 0.88414434 -453.16304 0 245700 -453.16304 -453.16304 -5.2843158 -4.9259817 -3.2667983 -7.6601674 -453.16304 0 245800 -453.16304 -453.16304 0.016811251 0.10703268 0.13480348 -0.1914024 -453.16304 0 245900 -453.16304 -453.16304 -1.7595452 -2.6267245 -2.0288116 -0.62309945 -453.16304 0 246000 -453.16304 -453.16304 -0.05232949 -0.099685486 0.080978051 -0.13828103 -453.16304 0 246100 -453.16304 -453.16304 0.0098691741 0.040505914 -0.01261562 0.0017172286 -453.16304 0 246200 -453.16304 -453.16304 0.014755525 0.014633514 0.0077793227 0.021853737 -453.16304 0 246288 -453.16304 -453.16304 0.0070070464 -0.0070206845 0.011528373 0.016513451 -453.16304 0 Loop time of 0.888745 on 1 procs for 1013 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 = -453.162175531 -453.163042822 -453.163042822 Force two-norm initial, final = 0.420695 2.58508e-05 Force max component initial, final = 0.325895 1.75385e-05 Final line search alpha, max atom move = 1 1.75385e-05 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69771 | 0.69771 | 0.69771 | 0.0 | 78.51 Neigh | 0.070873 | 0.070873 | 0.070873 | 0.0 | 7.97 Comm | 0.031036 | 0.031036 | 0.031036 | 0.0 | 3.49 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.12 Other | | 0.08791 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 164 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246288 -453.13356 -453.13356 260.08221 415.5987 99.250017 265.39791 -453.13356 0 246300 -453.13421 -453.13421 -162.21619 -152.47598 -11.983319 -322.18927 -453.13421 0 246400 -453.13434 -453.13434 3.7940921 15.340199 6.5592121 -10.517135 -453.13434 0 246500 -453.13435 -453.13435 5.2984428 8.3023616 6.9614189 0.63154784 -453.13435 0 246600 -453.13435 -453.13435 -0.084010191 -0.031063093 0.060905073 -0.28187255 -453.13435 0 246700 -453.13435 -453.13435 0.053165753 0.11744713 -0.026674394 0.068724519 -453.13435 0 246800 -453.13435 -453.13435 0.027394267 0.029232523 0.037469395 0.015480882 -453.13435 0 246832 -453.13435 -453.13435 0.024858009 0.019572785 0.013235221 0.041766021 -453.13435 0 Loop time of 0.54032 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.133558778 -453.134353392 -453.134353392 Force two-norm initial, final = 0.54546 5.12216e-05 Force max component initial, final = 0.441422 4.43641e-05 Final line search alpha, max atom move = 1 4.43641e-05 Iterations, force evaluations = 544 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38401 | 0.38401 | 0.38401 | 0.0 | 71.07 Neigh | 0.086933 | 0.086933 | 0.086933 | 0.0 | 16.09 Comm | 0.020607 | 0.020607 | 0.020607 | 0.0 | 3.81 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.10 Other | | 0.04811 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 198 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246832 -453.11194 -453.11194 285.99895 539.02583 53.562293 265.40874 -453.11194 0 246900 -453.11264 -453.11264 -6.7560959 -15.36295 -15.297915 10.392576 -453.11264 0 247000 -453.11265 -453.11265 -4.9021752 2.9275622 -14.087032 -3.5470559 -453.11265 0 247100 -453.11266 -453.11266 -0.15267862 0.31264509 0.23486751 -1.0055485 -453.11266 0 247200 -453.11266 -453.11266 0.16411654 0.18530972 0.53084388 -0.22380399 -453.11266 0 247300 -453.11266 -453.11266 -0.36273745 -0.62561655 1.0445833 -1.5071791 -453.11266 0 247400 -453.11266 -453.11266 -0.1859196 -0.29533718 -0.067770262 -0.19465135 -453.11266 0 247500 -453.11266 -453.11266 -0.071078582 -0.13249939 -0.030087866 -0.050648486 -453.11266 0 247600 -453.11266 -453.11266 0.0053491726 0.0023626676 0.01712197 -0.0034371201 -453.11266 0 247700 -453.11266 -453.11266 8.2109235e-06 -2.3515477e-06 2.1054953e-05 5.9293655e-06 -453.11266 0 247800 -453.11266 -453.11266 6.92068e-08 4.738144e-07 -6.6851256e-07 4.0231856e-07 -453.11266 0 247900 -453.11266 -453.11266 -3.9987287e-07 -4.1544846e-07 -4.5039516e-07 -3.3377498e-07 -453.11266 0 248000 -453.11266 -453.11266 3.092994e-09 -2.7126757e-08 -1.0836504e-08 4.7242243e-08 -453.11266 0 248069 -453.11266 -453.11266 -1.4129722e-08 -1.3522498e-08 -1.704686e-08 -1.1819807e-08 -453.11266 0 Loop time of 1.10444 on 1 procs for 1237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.111941183 -453.112657003 -453.112657003 Force two-norm initial, final = 0.64755 2.66608e-11 Force max component initial, final = 0.572604 1.81168e-11 Final line search alpha, max atom move = 1 1.81168e-11 Iterations, force evaluations = 1237 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87638 | 0.87638 | 0.87638 | 0.0 | 79.35 Neigh | 0.079048 | 0.079048 | 0.079048 | 0.0 | 7.16 Comm | 0.037938 | 0.037938 | 0.037938 | 0.0 | 3.44 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.12 Other | | 0.1096 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 172 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248069 -453.1 -453.1 11.996099 -16.771497 -14.192639 66.952434 -453.1 0 248100 -453.10003 -453.10003 -4.0703943 -8.2118932 -11.694686 7.6953961 -453.10003 0 248200 -453.10003 -453.10003 -0.11999169 -1.2980957 0.73159141 0.20652925 -453.10003 0 248300 -453.10003 -453.10003 0.34315053 0.29383515 0.43877259 0.29684386 -453.10003 0 248400 -453.10003 -453.10003 -0.016609224 0.036505189 -0.091746083 0.0054132227 -453.10003 0 248451 -453.10003 -453.10003 0.011703024 0.015055824 0.0096291213 0.010424127 -453.10003 0 Loop time of 0.33703 on 1 procs for 382 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 = -453.100001257 -453.100032672 -453.100032672 Force two-norm initial, final = 0.0775709 2.29577e-05 Force max component initial, final = 0.0711353 1.59969e-05 Final line search alpha, max atom move = 1 1.59969e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27006 | 0.27006 | 0.27006 | 0.0 | 80.13 Neigh | 0.021041 | 0.021041 | 0.021041 | 0.0 | 6.24 Comm | 0.011412 | 0.011412 | 0.011412 | 0.0 | 3.39 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.12 Other | | 0.03404 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248451 -453.08386 -453.08386 -8.3142673 18.77497 -56.879428 13.161656 -453.08386 0 248500 -453.08388 -453.08388 0.23371271 0.81900584 0.58429156 -0.70215927 -453.08388 0 248600 -453.08388 -453.08388 0.069687557 0.26239001 -0.019312072 -0.034015271 -453.08388 0 248700 -453.08388 -453.08388 -0.07992219 0.017474942 -0.096904717 -0.16033679 -453.08388 0 248800 -453.08388 -453.08388 -0.082132796 -0.11299197 -0.095879877 -0.037526535 -453.08388 0 248900 -453.08388 -453.08388 -0.0009854571 -0.0035623502 -0.0026046214 0.0032106003 -453.08388 0 249000 -453.08388 -453.08388 -0.00010269007 -9.3502886e-06 6.6334955e-05 -0.00036505489 -453.08388 0 249100 -453.08388 -453.08388 -3.2485541e-05 2.4552122e-05 -0.00021583217 9.3823425e-05 -453.08388 0 249148 -453.08388 -453.08388 -1.5145558e-06 -4.9562427e-06 1.875368e-06 -1.4627928e-06 -453.08388 0 Loop time of 0.566608 on 1 procs for 697 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.083858789 -453.083876264 -453.083876264 Force two-norm initial, final = 0.0675132 1.05884e-08 Force max component initial, final = 0.0604335 5.26576e-09 Final line search alpha, max atom move = 1 5.26576e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47351 | 0.47351 | 0.47351 | 0.0 | 83.57 Neigh | 0.015392 | 0.015392 | 0.015392 | 0.0 | 2.72 Comm | 0.018336 | 0.018336 | 0.018336 | 0.0 | 3.24 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.12 Other | | 0.05853 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 249148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249148 -453.075 -453.075 -349.15825 -686.05287 -135.0072 -226.41468 -453.075 0 249200 -453.07563 -453.07563 15.701035 28.336458 23.041073 -4.2744253 -453.07563 0 249300 -453.07564 -453.07564 0.29186573 -0.32151043 -0.74503656 1.9421442 -453.07564 0 249400 -453.07565 -453.07565 -1.2666202 1.8340367 1.7279983 -7.3618957 -453.07565 0 249500 -453.07565 -453.07565 -0.0025328954 0.018145206 -0.049935102 0.02419121 -453.07565 0 249600 -453.07565 -453.07565 0.022024884 0.011139629 0.018170571 0.036764452 -453.07565 0 249700 -453.07565 -453.07565 0.037674339 0.022131823 0.060866007 0.030025188 -453.07565 0 249800 -453.07565 -453.07565 0.014340883 0.0057883764 0.017813695 0.019420577 -453.07565 0 249900 -453.07565 -453.07565 -0.007684267 -0.02242536 0.045421034 -0.046048475 -453.07565 0 250000 -453.07565 -453.07565 -6.4002148e-05 0.00055275515 -4.4940711e-05 -0.00069982088 -453.07565 0 250069 -453.07565 -453.07565 3.0412454e-05 -5.3086808e-06 0.00023198271 -0.00013543667 -453.07565 0 Loop time of 0.854384 on 1 procs for 921 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 = -453.074996226 -453.07564906 -453.07564906 Force two-norm initial, final = 0.786269 2.88916e-07 Force max component initial, final = 0.728919 2.46378e-07 Final line search alpha, max atom move = 1 2.46378e-07 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66635 | 0.66635 | 0.66635 | 0.0 | 77.99 Neigh | 0.073746 | 0.073746 | 0.073746 | 0.0 | 8.63 Comm | 0.029826 | 0.029826 | 0.029826 | 0.0 | 3.49 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.12 Other | | 0.08326 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 168 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250069 -453.0731 -453.0731 -273.56744 -438.5373 -175.11118 -207.05383 -453.0731 0 250100 -453.07367 -453.07367 -0.87505423 -13.359541 9.0666909 1.6676879 -453.07367 0 250200 -453.0737 -453.0737 -0.6396503 0.017488638 -0.39302813 -1.5434114 -453.0737 0 250300 -453.0737 -453.0737 0.10704611 -0.048737304 0.4616264 -0.091750769 -453.0737 0 250400 -453.0737 -453.0737 -0.44787587 -0.396816 -0.5250418 -0.42176982 -453.0737 0 250500 -453.0737 -453.0737 0.081067301 -0.044731744 0.1949046 0.093029048 -453.0737 0 250600 -453.0737 -453.0737 0.0016336062 0.0028236801 0.00052527432 0.001551864 -453.0737 0 250629 -453.0737 -453.0737 -0.0016427459 -0.0048291022 0.0014479563 -0.0015470919 -453.0737 0 Loop time of 0.50403 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.073102437 -453.0736966 -453.0736966 Force two-norm initial, final = 0.55635 5.88518e-06 Force max component initial, final = 0.465854 5.13053e-06 Final line search alpha, max atom move = 1 5.13053e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39808 | 0.39808 | 0.39808 | 0.0 | 78.98 Neigh | 0.037673 | 0.037673 | 0.037673 | 0.0 | 7.47 Comm | 0.017502 | 0.017502 | 0.017502 | 0.0 | 3.47 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.12 Other | | 0.05008 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 90 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 : 250629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250629 -453.08413 -453.08413 -263.39845 -392.69626 -201.29515 -196.20396 -453.08413 0 250700 -453.08484 -453.08484 -9.9919696 -7.5210712 -8.4692674 -13.98557 -453.08484 0 250800 -453.08485 -453.08485 2.5257792 1.9227944 5.0678511 0.58669212 -453.08485 0 250900 -453.08485 -453.08485 0.32417455 0.45941515 0.48381504 0.029293454 -453.08485 0 251000 -453.08485 -453.08485 0.0064290833 -0.27050271 0.032296042 0.25749392 -453.08485 0 251091 -453.08485 -453.08485 -0.022628599 -0.04181295 -0.0063773573 -0.01969549 -453.08485 0 Loop time of 0.453802 on 1 procs for 462 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 = -453.08412891 -453.084849056 -453.084849056 Force two-norm initial, final = 0.525366 5.18907e-05 Force max component initial, final = 0.417095 4.4414e-05 Final line search alpha, max atom move = 1 4.4414e-05 Iterations, force evaluations = 462 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34991 | 0.34991 | 0.34991 | 0.0 | 77.11 Neigh | 0.04237 | 0.04237 | 0.04237 | 0.0 | 9.34 Comm | 0.01582 | 0.01582 | 0.01582 | 0.0 | 3.49 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.11 Other | | 0.04511 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 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 : 251091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251091 -453.09983 -453.09983 -100.44144 -94.167398 -175.87407 -31.282863 -453.09983 0 251100 -453.1002 -453.1002 34.828831 50.492929 23.620987 30.372577 -453.1002 0 251200 -453.10027 -453.10027 -7.9513984 -5.8092332 -9.1565879 -8.8883741 -453.10027 0 251300 -453.10027 -453.10027 -2.8952439 -3.4456394 -2.0363937 -3.2036984 -453.10027 0 251400 -453.10028 -453.10028 0.16871821 0.070704152 -0.02957783 0.4650283 -453.10028 0 251500 -453.10028 -453.10028 0.083476233 0.14360786 0.028401193 0.078419648 -453.10028 0 251600 -453.10028 -453.10028 0.045156296 0.10261435 -0.00057148467 0.033426022 -453.10028 0 251700 -453.10028 -453.10028 0.095178219 0.18549957 0.038558661 0.061476425 -453.10028 0 251800 -453.10028 -453.10028 0.073148931 0.074218651 0.21925642 -0.074028275 -453.10028 0 251900 -453.10028 -453.10028 0.0047018347 0.0059937927 0.0055040162 0.0026076952 -453.10028 0 251957 -453.10028 -453.10028 -0.0089509266 -0.016963072 0.0050032948 -0.014893002 -453.10028 0 Loop time of 0.71551 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.099833553 -453.100276277 -453.100276277 Force two-norm initial, final = 0.235124 2.60335e-05 Force max component initial, final = 0.186775 1.80138e-05 Final line search alpha, max atom move = 1 1.80138e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58702 | 0.58702 | 0.58702 | 0.0 | 82.04 Neigh | 0.03186 | 0.03186 | 0.03186 | 0.0 | 4.45 Comm | 0.02361 | 0.02361 | 0.02361 | 0.0 | 3.30 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.12 Other | | 0.07195 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251957 -453.11594 -453.11594 123.95294 96.803172 -137.11499 412.17063 -453.11594 0 252000 -453.11746 -453.11746 -130.11112 -183.22032 -205.7372 -1.3758392 -453.11746 0 252100 -453.11768 -453.11768 -4.3015129 -6.3711777 -7.3854473 0.85208643 -453.11768 0 252200 -453.11774 -453.11774 3.0894537 3.2027551 -8.101753 14.167359 -453.11774 0 252300 -453.11776 -453.11776 3.5574817 0.9645341 -7.9679575 17.675868 -453.11776 0 252400 -453.11776 -453.11776 -8.5183812 -9.0165126 -8.9266125 -7.6120186 -453.11776 0 252500 -453.11777 -453.11777 -6.8959656 -8.2854099 -8.5711486 -3.8313384 -453.11777 0 252600 -453.11777 -453.11777 -6.2840772 -5.2818694 -4.6906906 -8.8796715 -453.11777 0 252700 -453.11777 -453.11777 1.5783461 1.4879554 1.3943259 1.852757 -453.11777 0 252800 -453.11777 -453.11777 -0.5309795 1.7417977 0.94058276 -4.275319 -453.11777 0 252900 -453.11778 -453.11778 -2.4872574 -7.6870009 2.2226011 -1.9973724 -453.11778 0 253000 -453.11778 -453.11778 0.092014142 0.3520567 0.19482689 -0.27084116 -453.11778 0 253100 -453.11778 -453.11778 0.046037965 0.041577608 0.044228311 0.052307977 -453.11778 0 253200 -453.11778 -453.11778 -0.0052412121 -0.0042803467 -0.012999312 0.0015560221 -453.11778 0 253300 -453.11778 -453.11778 -0.0018108184 0.0033671346 -0.00051631531 -0.0082832744 -453.11778 0 253400 -453.11778 -453.11778 -0.01593452 -0.015703322 -0.013586334 -0.018513903 -453.11778 0 253500 -453.11778 -453.11778 -4.2683969e-05 -1.9444637e-05 -6.3127817e-06 -0.00010229449 -453.11778 0 253600 -453.11778 -453.11778 -1.0592396e-05 2.2991075e-05 -1.8439026e-05 -3.6329236e-05 -453.11778 0 253700 -453.11778 -453.11778 -5.0912783e-08 -8.3122057e-08 -2.061605e-07 1.3654421e-07 -453.11778 0 253800 -453.11778 -453.11778 2.7350298e-08 1.3848877e-08 6.9027677e-08 -8.2565901e-10 -453.11778 0 253900 -453.11778 -453.11778 -1.0265475e-08 -5.283519e-09 -1.5883439e-08 -9.629467e-09 -453.11778 0 253996 -453.11778 -453.11778 -1.7260774e-10 1.3940159e-09 1.6332559e-09 -3.545095e-09 -453.11778 0 Loop time of 1.96202 on 1 procs for 2039 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 = -453.115935256 -453.117778138 -453.117778138 Force two-norm initial, final = 0.481495 4.973e-12 Force max component initial, final = 0.437693 3.76361e-12 Final line search alpha, max atom move = 1 3.76361e-12 Iterations, force evaluations = 2039 4093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 74.22 Neigh | 0.24908 | 0.24908 | 0.24908 | 0.0 | 12.69 Comm | 0.071516 | 0.071516 | 0.071516 | 0.0 | 3.65 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.02 Modify | 0.0021889 | 0.0021889 | 0.0021889 | 0.0 | 0.11 Other | | 0.1827 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 556 Dangerous builds = 426 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253996 -453.13126 -453.13126 -310.10678 -114.27967 -227.92728 -588.11339 -453.13126 0 254000 -453.13182 -453.13182 31.504478 -155.99704 614.23381 -363.72333 -453.13182 0 254100 -453.13474 -453.13474 -37.760441 -28.373826 -30.979644 -53.927854 -453.13474 0 254200 -453.13486 -453.13486 -6.1320113 -3.7381939 -3.0645857 -11.593254 -453.13486 0 254300 -453.1349 -453.1349 -2.8947002 0.37996371 -2.6867903 -6.3772741 -453.1349 0 254400 -453.13502 -453.13502 1.2440298 0.72930292 -0.79206726 3.7948537 -453.13502 0 254500 -453.13502 -453.13502 5.4379207 5.3147737 2.8649315 8.1340569 -453.13502 0 254600 -453.13502 -453.13502 0.33536065 0.12833597 0.08704082 0.79070516 -453.13502 0 254700 -453.13502 -453.13502 2.9240939 4.8640611 0.75250065 3.1557201 -453.13502 0 254739 -453.13502 -453.13502 -0.37314516 -0.16704293 -0.12318911 -0.82920344 -453.13502 0 Loop time of 0.857556 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.131263587 -453.135019596 -453.135019596 Force two-norm initial, final = 0.696494 0.000956183 Force max component initial, final = 0.624596 0.000880821 Final line search alpha, max atom move = 1 0.000880821 Iterations, force evaluations = 743 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55349 | 0.55349 | 0.55349 | 0.0 | 64.54 Neigh | 0.1974 | 0.1974 | 0.1974 | 0.0 | 23.02 Comm | 0.034707 | 0.034707 | 0.034707 | 0.0 | 4.05 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.10 Other | | 0.07097 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 427 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254739 -453.15717 -453.15717 -219.073 5.3848833 -196.55326 -466.05062 -453.15717 0 254800 -453.15806 -453.15806 2.9086118 -4.5552744 8.6773293 4.6037805 -453.15806 0 254900 -453.15813 -453.15813 -9.7208263 -7.9317081 -7.4116143 -13.819156 -453.15813 0 255000 -453.15813 -453.15813 -3.2460107 -0.0076223531 -2.2119084 -7.5185013 -453.15813 0 255100 -453.15813 -453.15813 -1.9751036 -4.2691163 -0.23698657 -1.419208 -453.15813 0 255200 -453.15813 -453.15813 1.3201093 0.11429886 2.6053229 1.2407062 -453.15813 0 255300 -453.15813 -453.15813 -0.097983211 -0.15045602 -0.04236222 -0.10113139 -453.15813 0 255400 -453.15813 -453.15813 0.0042268357 0.0015368913 0.012379874 -0.0012362588 -453.15813 0 255500 -453.15813 -453.15813 0.00062319068 0.00042160084 0.00057749315 0.00087047806 -453.15813 0 255600 -453.15813 -453.15813 5.0640688e-05 7.2787673e-05 2.9693609e-05 4.9440783e-05 -453.15813 0 255700 -453.15813 -453.15813 3.1765826e-06 7.5387237e-07 5.3058055e-06 3.4700698e-06 -453.15813 0 255800 -453.15813 -453.15813 -3.9238772e-08 -8.7777282e-08 -9.2416079e-09 -2.0697425e-08 -453.15813 0 255832 -453.15813 -453.15813 1.1299534e-08 3.0196685e-09 2.0822859e-08 1.0056074e-08 -453.15813 0 Loop time of 0.98494 on 1 procs for 1093 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 = -453.157172821 -453.158129105 -453.158129105 Force two-norm initial, final = 0.544614 2.92432e-11 Force max component initial, final = 0.494852 2.21082e-11 Final line search alpha, max atom move = 1 2.21082e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75698 | 0.75698 | 0.75698 | 0.0 | 76.86 Neigh | 0.099297 | 0.099297 | 0.099297 | 0.0 | 10.08 Comm | 0.034671 | 0.034671 | 0.034671 | 0.0 | 3.52 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.11 Other | | 0.09269 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 238 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255832 -453.16957 -453.16957 219.43675 317.25866 -89.292238 430.34383 -453.16957 0 255900 -453.1702 -453.1702 20.926121 19.617069 19.059945 24.10135 -453.1702 0 256000 -453.17026 -453.17026 -15.650693 -20.194895 -21.445131 -5.3120523 -453.17026 0 256100 -453.17027 -453.17027 9.5539743 16.938252 3.1091997 8.6144713 -453.17027 0 256200 -453.17027 -453.17027 6.5869124 10.032379 11.116482 -1.3881242 -453.17027 0 256300 -453.17028 -453.17028 2.0414925 0.65715212 4.9896653 0.47766019 -453.17028 0 256400 -453.17028 -453.17028 -0.14958196 -0.18804726 -0.25721476 -0.0034838529 -453.17028 0 256500 -453.17028 -453.17028 -0.1448331 -0.5307079 -0.10089689 0.1971055 -453.17028 0 256600 -453.17028 -453.17028 -0.013816546 -0.0039580204 -0.0038943189 -0.033597298 -453.17028 0 256700 -453.17028 -453.17028 -0.0086461002 -0.02257778 -0.0081625835 0.0048020631 -453.17028 0 256800 -453.17028 -453.17028 -0.013278414 0.004543179 -3.3510868e-05 -0.04434491 -453.17028 0 256900 -453.17028 -453.17028 -0.0098532208 0.0070046048 -0.003773717 -0.03279055 -453.17028 0 256998 -453.17028 -453.17028 -3.9862738e-06 6.021625e-05 -8.4084213e-05 1.1909142e-05 -453.17028 0 Loop time of 1.18338 on 1 procs for 1166 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 = -453.169566237 -453.170277366 -453.170277366 Force two-norm initial, final = 0.577539 1.19188e-07 Force max component initial, final = 0.456888 8.93067e-08 Final line search alpha, max atom move = 1 8.93067e-08 Iterations, force evaluations = 1166 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86614 | 0.86614 | 0.86614 | 0.0 | 73.19 Neigh | 0.16368 | 0.16368 | 0.16368 | 0.0 | 13.83 Comm | 0.043172 | 0.043172 | 0.043172 | 0.0 | 3.65 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.11 Other | | 0.1089 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 355 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256998 -453.17037 -453.17037 14.003371 261.21295 -156.66279 -62.540042 -453.17037 0 257000 -453.17043 -453.17043 1.6780937 -12.466431 -4.7043985 22.205111 -453.17043 0 257100 -453.17057 -453.17057 -29.14304 -19.334484 -24.10106 -43.993577 -453.17057 0 257200 -453.17062 -453.17062 6.073367 6.3569681 5.1140585 6.7490745 -453.17062 0 257300 -453.17064 -453.17064 -44.561464 -29.393813 -45.271674 -59.018906 -453.17064 0 257400 -453.17065 -453.17065 3.2843239 4.4725199 4.6032629 0.77718894 -453.17065 0 257500 -453.17065 -453.17065 1.5703989 -2.4936614 2.5493228 4.6555352 -453.17065 0 257600 -453.17065 -453.17065 0.28221888 1.9508195 -1.1196709 0.01550797 -453.17065 0 257700 -453.17067 -453.17067 9.2066071 12.392796 12.46166 2.7653652 -453.17067 0 257800 -453.17069 -453.17069 -3.0905835 -3.4056998 -3.3202991 -2.5457515 -453.17069 0 257900 -453.17071 -453.17071 -0.42594561 0.10622913 1.2345777 -2.6186437 -453.17071 0 258000 -453.17072 -453.17072 1.6024676 -1.0548787 -0.92652526 6.7888066 -453.17072 0 258100 -453.17072 -453.17072 3.2216808 5.7936621 -2.5989422 6.4703227 -453.17072 0 258200 -453.17072 -453.17072 -1.6207109 -1.3882244 -1.9474608 -1.5264476 -453.17072 0 258300 -453.17072 -453.17072 -0.85757811 0.5137925 -1.6346056 -1.4519212 -453.17072 0 258400 -453.17072 -453.17072 -0.050507253 -0.21409601 -0.0033310965 0.065905351 -453.17072 0 258500 -453.17072 -453.17072 0.030883858 0.063271798 0.03522314 -0.0058433628 -453.17072 0 258567 -453.17072 -453.17072 -0.0091205809 0.013986492 -0.026300227 -0.015048007 -453.17072 0 Loop time of 1.58626 on 1 procs for 1569 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 = -453.170370103 -453.170721769 -453.170721769 Force two-norm initial, final = 0.33156 6.18253e-05 Force max component initial, final = 0.277358 2.7937e-05 Final line search alpha, max atom move = 1 2.7937e-05 Iterations, force evaluations = 1569 3162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1361 | 1.1361 | 1.1361 | 0.0 | 71.62 Neigh | 0.24786 | 0.24786 | 0.24786 | 0.0 | 15.63 Comm | 0.059414 | 0.059414 | 0.059414 | 0.0 | 3.75 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.02 Modify | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 0.11 Other | | 0.1408 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 568 Dangerous builds = 379 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258567 -453.16361 -453.16361 -220.57172 83.856829 -116.25813 -629.31385 -453.16361 0 258600 -453.16531 -453.16531 -7.7153889 37.738152 45.959609 -106.84393 -453.16531 0 258700 -453.16583 -453.16583 -7.1860722 -7.9971552 -6.229112 -7.3319493 -453.16583 0 258800 -453.16588 -453.16588 -6.0008432 -12.019118 -22.35717 16.373759 -453.16588 0 258900 -453.16596 -453.16596 4.8068365 -60.766203 -18.978081 94.164793 -453.16596 0 259000 -453.16599 -453.16599 -8.8851348 -9.3306604 -9.3403266 -7.9844174 -453.16599 0 259100 -453.166 -453.166 -3.4772153 -7.734849 2.7658026 -5.4625994 -453.166 0 259200 -453.166 -453.166 1.2135321 0.71128207 0.61615578 2.3131584 -453.166 0 259300 -453.166 -453.166 -0.61606224 -0.51824864 -0.69564919 -0.63428888 -453.166 0 259400 -453.166 -453.166 -0.27359706 -0.037752905 -0.48149872 -0.30153955 -453.166 0 259500 -453.166 -453.166 -0.020928398 -0.011492798 -0.036007062 -0.015285335 -453.166 0 259535 -453.166 -453.166 0.0072830119 0.016191388 -0.0040184753 0.009676123 -453.166 0 Loop time of 1.10431 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.163613625 -453.166000649 -453.166000649 Force two-norm initial, final = 0.694256 2.09241e-05 Force max component initial, final = 0.668283 1.71865e-05 Final line search alpha, max atom move = 1 1.71865e-05 Iterations, force evaluations = 968 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74237 | 0.74237 | 0.74237 | 0.0 | 67.23 Neigh | 0.22287 | 0.22287 | 0.22287 | 0.0 | 20.18 Comm | 0.04315 | 0.04315 | 0.04315 | 0.0 | 3.91 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.10 Other | | 0.09458 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 491 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259535 -453.13612 -453.13612 153.82371 265.8388 17.991088 177.64123 -453.13612 0 259600 -453.13696 -453.13696 3.660597 5.5813491 6.288244 -0.88780222 -453.13696 0 259700 -453.13697 -453.13697 -11.949235 -13.18652 -13.426089 -9.2350965 -453.13697 0 259800 -453.13697 -453.13697 2.0185058 1.3066695 1.8201663 2.9286814 -453.13697 0 259900 -453.13697 -453.13697 0.055888222 -0.02542098 0.18746425 0.0056213979 -453.13697 0 260000 -453.13697 -453.13697 0.051046431 0.058437766 0.041571161 0.053130366 -453.13697 0 260100 -453.13697 -453.13697 0.022674849 0.040950448 9.1687975e-06 0.027064931 -453.13697 0 260200 -453.13697 -453.13697 0.01083777 0.02780177 -0.00035389324 0.0050654328 -453.13697 0 260235 -453.13697 -453.13697 -0.0022400609 -0.00066007506 -0.0031025496 -0.002957558 -453.13697 0 Loop time of 0.703863 on 1 procs for 700 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 = -453.136123045 -453.136965973 -453.136965973 Force two-norm initial, final = 0.364695 9.81005e-06 Force max component initial, final = 0.282259 3.29474e-06 Final line search alpha, max atom move = 1 3.29474e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54145 | 0.54145 | 0.54145 | 0.0 | 76.93 Neigh | 0.069202 | 0.069202 | 0.069202 | 0.0 | 9.83 Comm | 0.023737 | 0.023737 | 0.023737 | 0.0 | 3.37 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.12 Other | | 0.06851 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 126 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260235 -453.0832 -453.0832 328.94484 326.58111 147.65104 512.60237 -453.0832 0 260300 -453.08547 -453.08547 11.395358 61.971025 7.6216826 -35.406634 -453.08547 0 260400 -453.08551 -453.08551 3.8204522 13.397456 15.599198 -17.535298 -453.08551 0 260500 -453.08552 -453.08552 6.1377695 -0.26118881 -17.752875 36.427373 -453.08552 0 260600 -453.08552 -453.08552 0.23394765 0.20829026 0.10014366 0.39340903 -453.08552 0 260700 -453.08552 -453.08552 -0.089419128 -0.23192648 -0.23593323 0.19960232 -453.08552 0 260800 -453.08552 -453.08552 0.031148632 0.10856566 -0.0050228721 -0.010096887 -453.08552 0 260900 -453.08552 -453.08552 0.025295309 0.036539348 0.0044443343 0.034902244 -453.08552 0 261000 -453.08552 -453.08552 -0.0027519952 -0.0014023847 -0.0031972169 -0.0036563839 -453.08552 0 261071 -453.08552 -453.08552 0.0070939225 0.0097902599 0.0065296532 0.0049618543 -453.08552 0 Loop time of 0.735485 on 1 procs for 836 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 = -453.083198334 -453.085523779 -453.085523779 Force two-norm initial, final = 0.694171 1.36214e-05 Force max component initial, final = 0.54431 1.03975e-05 Final line search alpha, max atom move = 1 1.03975e-05 Iterations, force evaluations = 836 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.545 | 0.545 | 0.545 | 0.0 | 74.10 Neigh | 0.097763 | 0.097763 | 0.097763 | 0.0 | 13.29 Comm | 0.026535 | 0.026535 | 0.026535 | 0.0 | 3.61 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.06529 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 248 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261071 -453.0161 -453.0161 505.22734 431.74093 307.58774 776.35334 -453.0161 0 261100 -453.02016 -453.02016 14.527406 59.023807 86.572231 -102.01382 -453.02016 0 261200 -453.02038 -453.02038 17.374566 10.443222 -0.13568233 41.81616 -453.02038 0 261300 -453.02044 -453.02044 -9.1103341 -9.215419 -9.2333288 -8.8822545 -453.02044 0 261400 -453.02044 -453.02044 -0.76754124 -0.89495259 0.73311232 -2.1407835 -453.02044 0 261500 -453.02044 -453.02044 -4.1343778 -4.2547714 -2.0369143 -6.1114476 -453.02044 0 261600 -453.02044 -453.02044 -1.1590795 0.83737173 -1.5614133 -2.7531969 -453.02044 0 261700 -453.02044 -453.02044 0.09191467 0.11047795 0.048158223 0.11710783 -453.02044 0 261800 -453.02044 -453.02044 0.004152066 0.0057713115 0.0040165127 0.0026683738 -453.02044 0 261900 -453.02044 -453.02044 0.00012712464 0.0007990999 0.00011507954 -0.00053280551 -453.02044 0 262000 -453.02044 -453.02044 1.3918312e-05 3.627863e-05 6.4902973e-06 -1.0139905e-06 -453.02044 0 262100 -453.02044 -453.02044 1.05423e-06 1.3767879e-06 4.4716203e-07 1.33874e-06 -453.02044 0 262174 -453.02044 -453.02044 5.1111447e-08 1.2019814e-08 2.0933988e-07 -6.8025351e-08 -453.02044 0 Loop time of 0.875489 on 1 procs for 1103 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 = -453.016096466 -453.020444734 -453.020444734 Force two-norm initial, final = 1.03256 2.38193e-10 Force max component initial, final = 0.824522 2.22391e-10 Final line search alpha, max atom move = 1 2.22391e-10 Iterations, force evaluations = 1103 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68177 | 0.68177 | 0.68177 | 0.0 | 77.87 Neigh | 0.083784 | 0.083784 | 0.083784 | 0.0 | 9.57 Comm | 0.030373 | 0.030373 | 0.030373 | 0.0 | 3.47 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.11 Other | | 0.07841 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 225 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262174 -452.93932 -452.93932 372.61037 119.8852 182.0499 815.89602 -452.93932 0 262200 -452.9432 -452.9432 27.043208 -54.835634 -58.241603 194.20686 -452.9432 0 262300 -452.94357 -452.94357 12.433754 0.81452927 -0.32433301 36.811066 -452.94357 0 262400 -452.94362 -452.94362 3.3303799 1.4875587 -0.42758015 8.931161 -452.94362 0 262500 -452.94364 -452.94364 -0.58729448 -0.68778323 -0.79354353 -0.28055667 -452.94364 0 262600 -452.94364 -452.94364 0.46481556 -0.73433715 1.8325719 0.29621186 -452.94364 0 262700 -452.94364 -452.94364 -0.032724014 -0.069582527 -0.044575761 0.015986246 -452.94364 0 262800 -452.94364 -452.94364 -0.086583055 -0.075740805 -0.12032308 -0.063685275 -452.94364 0 262882 -452.94364 -452.94364 -0.0077659831 -0.033103731 -0.0043350141 0.014140796 -452.94364 0 Loop time of 0.645581 on 1 procs for 708 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 = -452.9393207 -452.943643817 -452.943643817 Force two-norm initial, final = 0.932876 4.24089e-05 Force max component initial, final = 0.86677 3.5185e-05 Final line search alpha, max atom move = 1 3.5185e-05 Iterations, force evaluations = 708 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45283 | 0.45283 | 0.45283 | 0.0 | 70.14 Neigh | 0.11415 | 0.11415 | 0.11415 | 0.0 | 17.68 Comm | 0.024567 | 0.024567 | 0.024567 | 0.0 | 3.81 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.11 Other | | 0.0532 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 294 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262882 -452.85241 -452.85241 448.2468 124.17571 259.634 960.9307 -452.85241 0 262900 -452.85699 -452.85699 -63.95964 43.320707 -266.21768 31.018057 -452.85699 0 263000 -452.85827 -452.85827 86.265088 69.396114 113.57336 75.825785 -452.85827 0 263100 -452.8584 -452.8584 5.2990648 -3.3541005 -7.4102117 26.661507 -452.8584 0 263200 -452.85844 -452.85844 2.6743591 1.3092745 0.85512475 5.8586782 -452.85844 0 263300 -452.85844 -452.85844 0.56512328 -1.2526211 2.4117551 0.53623581 -452.85844 0 263400 -452.85845 -452.85845 0.87291241 -1.2738116 2.0419111 1.8506377 -452.85845 0 263500 -452.85845 -452.85845 0.59063718 0.95589207 0.27447073 0.54154875 -452.85845 0 263600 -452.85845 -452.85845 -0.042606113 -0.01202862 -0.074539399 -0.041250319 -452.85845 0 263700 -452.85845 -452.85845 0.077001803 -0.15151213 0.15513395 0.22738359 -452.85845 0 263800 -452.85845 -452.85845 0.01045804 -0.0092678478 0.005422838 0.035219131 -452.85845 0 263900 -452.85845 -452.85845 -0.0043706749 -0.002514781 -0.0040909774 -0.0065062662 -452.85845 0 264000 -452.85845 -452.85845 -0.019767782 -0.019704476 -0.015476506 -0.024122364 -452.85845 0 264100 -452.85845 -452.85845 -8.8259788e-05 -0.00051918133 -0.00030778011 0.00056218208 -452.85845 0 264137 -452.85845 -452.85845 0.0015968104 0.0015820394 0.0010849401 0.0021234517 -452.85845 0 Loop time of 1.08972 on 1 procs for 1255 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 = -452.852414352 -452.858450785 -452.858450785 Force two-norm initial, final = 1.10125 3.05745e-06 Force max component initial, final = 1.02108 2.25562e-06 Final line search alpha, max atom move = 1 2.25562e-06 Iterations, force evaluations = 1255 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79437 | 0.79437 | 0.79437 | 0.0 | 72.90 Neigh | 0.16243 | 0.16243 | 0.16243 | 0.0 | 14.91 Comm | 0.039978 | 0.039978 | 0.039978 | 0.0 | 3.67 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.10 Other | | 0.09158 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 431 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264137 -452.7712 -452.7712 669.61723 318.52483 452.27931 1238.0476 -452.7712 0 264200 -452.77917 -452.77917 -9.7829971 -26.435643 -73.138571 70.225223 -452.77917 0 264300 -452.77953 -452.77953 17.644757 35.037014 39.265533 -21.368276 -452.77953 0 264400 -452.77965 -452.77965 -5.6744168 -8.5012957 3.8692848 -12.391239 -452.77965 0 264500 -452.77967 -452.77967 5.5264273 9.390421 10.095159 -2.906298 -452.77967 0 264600 -452.77968 -452.77968 -6.934456 -9.1528393 -2.9576177 -8.6929112 -452.77968 0 264700 -452.77968 -452.77968 -2.8700654 -2.6859741 -3.2883203 -2.635902 -452.77968 0 264800 -452.77968 -452.77968 0.96440235 0.36531107 0.58267093 1.9452251 -452.77968 0 264900 -452.77968 -452.77968 -0.30105655 0.23415028 -0.36742009 -0.76989984 -452.77968 0 265000 -452.77968 -452.77968 -0.011467815 -0.025398051 -0.022648291 0.013642896 -452.77968 0 265100 -452.77968 -452.77968 -0.00050801115 -0.0024342055 -0.0016611452 0.0025713173 -452.77968 0 265143 -452.77968 -452.77968 -3.2398758e-05 -3.585023e-05 -4.9441443e-05 -1.1904602e-05 -452.77968 0 Loop time of 0.85099 on 1 procs for 1006 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 = -452.771201361 -452.779684312 -452.779684312 Force two-norm initial, final = 1.47429 8.58731e-08 Force max component initial, final = 1.31602 5.25779e-08 Final line search alpha, max atom move = 1 5.25779e-08 Iterations, force evaluations = 1006 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62063 | 0.62063 | 0.62063 | 0.0 | 72.93 Neigh | 0.127 | 0.127 | 0.127 | 0.0 | 14.92 Comm | 0.031176 | 0.031176 | 0.031176 | 0.0 | 3.66 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.11 Other | | 0.07112 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 321 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265143 -452.71177 -452.71177 375.60231 237.79225 388.3692 500.64547 -452.71177 0 265200 -452.71488 -452.71488 -36.291095 -41.217181 31.43833 -99.094434 -452.71488 0 265300 -452.71494 -452.71494 7.4070944 7.3122494 6.8276897 8.081344 -452.71494 0 265400 -452.71495 -452.71495 5.0334758 10.548822 2.9094852 1.6421199 -452.71495 0 265500 -452.71496 -452.71496 1.8933686 1.758436 3.8595481 0.062121677 -452.71496 0 265600 -452.71497 -452.71497 -0.55969453 -0.56684275 -0.31032219 -0.80191865 -452.71497 0 265700 -452.71497 -452.71497 -0.039668969 -0.063831742 -0.031789921 -0.023385244 -452.71497 0 265800 -452.71497 -452.71497 -0.0050305405 -0.0098103751 0.0013456989 -0.0066269453 -452.71497 0 265812 -452.71497 -452.71497 -0.018193222 0.0097433829 -0.025705875 -0.038617175 -452.71497 0 Loop time of 0.588147 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.711773271 -452.714965775 -452.714965775 Force two-norm initial, final = 0.75708 5.05386e-05 Force max component initial, final = 0.532457 4.1076e-05 Final line search alpha, max atom move = 1 4.1076e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42793 | 0.42793 | 0.42793 | 0.0 | 72.76 Neigh | 0.08696 | 0.08696 | 0.08696 | 0.0 | 14.79 Comm | 0.021695 | 0.021695 | 0.021695 | 0.0 | 3.69 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.12 Other | | 0.05074 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 221 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265812 -452.65009 -452.65009 304.1988 64.261436 186.64253 661.69244 -452.65009 0 265900 -452.65272 -452.65272 0.16188768 -8.3307375 -21.323205 30.139606 -452.65272 0 266000 -452.65276 -452.65276 0.40407372 -0.21909478 -0.53712319 1.9684391 -452.65276 0 266100 -452.65277 -452.65277 -0.40574995 -1.5397552 -1.7170732 2.0395786 -452.65277 0 266200 -452.65277 -452.65277 0.0029427107 -0.31024268 0.57722282 -0.25815201 -452.65277 0 266300 -452.65277 -452.65277 -0.030797808 0.076728206 -0.11570508 -0.053416545 -452.65277 0 266400 -452.65277 -452.65277 0.0041943311 0.004977468 0.0028589694 0.0047465558 -452.65277 0 266451 -452.65277 -452.65277 0.0032155448 0.0032852483 0.00097187958 0.0053895065 -452.65277 0 Loop time of 0.576337 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.650090749 -452.652770407 -452.652770407 Force two-norm initial, final = 0.761614 1.91173e-05 Force max component initial, final = 0.703901 5.7326e-06 Final line search alpha, max atom move = 1 5.7326e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42862 | 0.42862 | 0.42862 | 0.0 | 74.37 Neigh | 0.073985 | 0.073985 | 0.073985 | 0.0 | 12.84 Comm | 0.021053 | 0.021053 | 0.021053 | 0.0 | 3.65 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.11 Other | | 0.05193 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 180 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266451 -452.59263 -452.59263 238.42945 66.31721 91.484864 557.48627 -452.59263 0 266500 -452.59433 -452.59433 23.153739 25.471637 27.77101 16.218569 -452.59433 0 266600 -452.59442 -452.59442 8.7129186 9.116199 21.509901 -4.4873444 -452.59442 0 266700 -452.59443 -452.59443 -22.771908 -19.019709 -17.033581 -32.262434 -452.59443 0 266800 -452.59444 -452.59444 0.42521893 -0.033918926 0.48763008 0.82194563 -452.59444 0 266900 -452.59444 -452.59444 -0.4714169 -0.80278959 0.16877046 -0.78023156 -452.59444 0 267000 -452.59444 -452.59444 0.0085290459 0.0062296758 0.00064347464 0.018713987 -452.59444 0 267100 -452.59444 -452.59444 0.023438549 0.0156982 0.0041415342 0.050475914 -452.59444 0 267200 -452.59444 -452.59444 -0.014366326 0.029860242 -0.08018306 0.0072238402 -452.59444 0 267300 -452.59444 -452.59444 -0.0021879398 -0.003040936 -0.00086179124 -0.0026610922 -452.59444 0 267400 -452.59444 -452.59444 -0.0013393242 -0.00072347487 -0.0011560772 -0.0021384204 -452.59444 0 267500 -452.59444 -452.59444 -5.5561564e-06 -4.2230015e-06 -5.8881371e-06 -6.5573307e-06 -452.59444 0 267533 -452.59444 -452.59444 6.2881381e-07 -1.3362401e-06 -5.5315042e-06 8.7541858e-06 -452.59444 0 Loop time of 0.918476 on 1 procs for 1082 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 = -452.592625449 -452.594436829 -452.594436829 Force two-norm initial, final = 0.627156 1.12792e-08 Force max component initial, final = 0.593155 9.31331e-09 Final line search alpha, max atom move = 1 9.31331e-09 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69365 | 0.69365 | 0.69365 | 0.0 | 75.52 Neigh | 0.10813 | 0.10813 | 0.10813 | 0.0 | 11.77 Comm | 0.032835 | 0.032835 | 0.032835 | 0.0 | 3.57 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.12 Other | | 0.08259 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 272 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267533 -452.54082 -452.54082 86.495635 -56.641671 -68.680798 384.80937 -452.54082 0 267600 -452.54172 -452.54172 -2.0489534 4.0740102 5.6846688 -15.905539 -452.54172 0 267700 -452.54177 -452.54177 22.636585 13.237165 9.7735976 44.898991 -452.54177 0 267800 -452.54177 -452.54177 -3.3464561 -4.0510191 -4.0659816 -1.9223675 -452.54177 0 267900 -452.54177 -452.54177 0.38439767 1.1092825 0.65832014 -0.61440966 -452.54177 0 268000 -452.54177 -452.54177 -0.25150644 -0.21266826 -0.26204514 -0.27980592 -452.54177 0 268030 -452.54177 -452.54177 0.023737202 0.02601377 -0.00086678857 0.046064624 -452.54177 0 Loop time of 0.474447 on 1 procs for 497 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.540815901 -452.541773023 -452.541773023 Force two-norm initial, final = 0.436221 8.09094e-05 Force max component initial, final = 0.409493 4.90124e-05 Final line search alpha, max atom move = 1 4.90124e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34169 | 0.34169 | 0.34169 | 0.0 | 72.02 Neigh | 0.071575 | 0.071575 | 0.071575 | 0.0 | 15.09 Comm | 0.01786 | 0.01786 | 0.01786 | 0.0 | 3.76 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.11 Other | | 0.0427 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 184 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268030 -452.49936 -452.49936 -52.097368 -119.41696 -250.66387 213.78873 -452.49936 0 268100 -452.49963 -452.49963 -29.92849 -35.024882 -32.512273 -22.248316 -452.49963 0 268200 -452.49964 -452.49964 0.86513423 1.3386714 1.3221816 -0.065450262 -452.49964 0 268300 -452.49964 -452.49964 0.43176487 0.19079762 0.26158752 0.84290946 -452.49964 0 268400 -452.49964 -452.49964 0.17579045 0.19025186 0.20203046 0.13508905 -452.49964 0 268500 -452.49964 -452.49964 0.0033116886 0.0053443249 0.0010702049 0.003520536 -452.49964 0 268600 -452.49964 -452.49964 0.0022308316 0.0060993322 -0.005243699 0.0058368616 -452.49964 0 268700 -452.49964 -452.49964 0.0013439172 0.0024115455 0.00010770166 0.0015125045 -452.49964 0 268728 -452.49964 -452.49964 0.00040623569 -0.0003752386 0.0010805609 0.0005133848 -452.49964 0 Loop time of 0.812159 on 1 procs for 698 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 = -452.499361413 -452.499640973 -452.499640973 Force two-norm initial, final = 0.377848 1.53842e-06 Force max component initial, final = 0.266765 1.15016e-06 Final line search alpha, max atom move = 1 1.15016e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65877 | 0.65877 | 0.65877 | 0.0 | 81.11 Neigh | 0.04886 | 0.04886 | 0.04886 | 0.0 | 6.02 Comm | 0.032598 | 0.032598 | 0.032598 | 0.0 | 4.01 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.09 Other | | 0.07106 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 114 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268728 -452.46941 -452.46941 70.588758 87.66216 -91.213469 215.31758 -452.46941 0 268800 -452.46966 -452.46966 -12.236319 -17.202746 -17.506396 -1.9998154 -452.46966 0 268900 -452.46967 -452.46967 -0.15292202 -0.019418335 -0.14511472 -0.29423302 -452.46967 0 269000 -452.46967 -452.46967 0.22422863 0.49885153 0.29321712 -0.11938275 -452.46967 0 269100 -452.46967 -452.46967 0.012201033 0.0099715835 0.013370003 0.013261512 -452.46967 0 269200 -452.46967 -452.46967 -0.0057950105 -0.0039132602 -0.0048422379 -0.0086295333 -452.46967 0 269300 -452.46967 -452.46967 -0.0012648023 -0.00094861971 -0.00075851382 -0.0020872734 -452.46967 0 269400 -452.46967 -452.46967 -0.002121952 -0.002476363 -0.0022757103 -0.0016137825 -452.46967 0 269500 -452.46967 -452.46967 6.2411326e-05 0.00010607326 0.00014316966 -6.2008943e-05 -452.46967 0 269529 -452.46967 -452.46967 -0.00010582919 -2.0762545e-05 -0.00016293199 -0.00013379305 -452.46967 0 Loop time of 0.896393 on 1 procs for 801 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 = -452.469405976 -452.469666967 -452.469666967 Force two-norm initial, final = 0.272734 2.26125e-07 Force max component initial, final = 0.229146 1.73428e-07 Final line search alpha, max atom move = 1 1.73428e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68269 | 0.68269 | 0.68269 | 0.0 | 76.16 Neigh | 0.10614 | 0.10614 | 0.10614 | 0.0 | 11.84 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 2.78 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.10 Other | | 0.08158 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 138 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269529 -452.45675 -452.45675 341.01093 735.74402 -25.367018 312.65579 -452.45675 0 269600 -452.45738 -452.45738 16.41319 24.644624 10.626409 13.968536 -452.45738 0 269700 -452.45739 -452.45739 -7.448319 -9.7236117 -8.8736978 -3.7476475 -452.45739 0 269800 -452.45739 -452.45739 -0.028484738 -0.082623519 -0.046233645 0.04340295 -452.45739 0 269900 -452.45739 -452.45739 -0.076328033 -0.3593414 -0.15942003 0.28977733 -452.45739 0 269964 -452.45739 -452.45739 0.023761437 0.017093675 0.059903883 -0.0057132465 -452.45739 0 Loop time of 0.653413 on 1 procs for 435 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 = -452.456752707 -452.457389937 -452.457389937 Force two-norm initial, final = 0.856037 7.83139e-05 Force max component initial, final = 0.783035 6.37819e-05 Final line search alpha, max atom move = 1 6.37819e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53767 | 0.53767 | 0.53767 | 0.0 | 82.29 Neigh | 0.068781 | 0.068781 | 0.068781 | 0.0 | 10.53 Comm | 0.012891 | 0.012891 | 0.012891 | 0.0 | 1.97 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.06 Other | | 0.03359 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269964 -452.45752 -452.45752 19.130748 54.69012 -10.105233 12.807358 -452.45752 0 270000 -452.45752 -452.45752 0.64524804 1.1660367 -0.17995106 0.94965851 -452.45752 0 270100 -452.45752 -452.45752 0.050688149 0.050540402 0.053431192 0.048092852 -452.45752 0 270200 -452.45752 -452.45752 0.0072876617 0.019784392 -0.031245023 0.033323617 -452.45752 0 270300 -452.45752 -452.45752 0.00057290029 0.00023837699 0.0017483727 -0.00026804887 -452.45752 0 270400 -452.45752 -452.45752 -3.1325875e-06 -1.6050449e-05 -2.0912452e-05 2.7565138e-05 -452.45752 0 270500 -452.45752 -452.45752 -2.0101991e-08 -1.4204693e-07 3.2063503e-07 -2.3889407e-07 -452.45752 0 270600 -452.45752 -452.45752 -2.689072e-08 -9.1367032e-09 -2.3672321e-08 -4.7863136e-08 -452.45752 0 270684 -452.45752 -452.45752 1.5892012e-09 9.6450902e-09 1.1081629e-08 -1.5959116e-08 -452.45752 0 Loop time of 0.533356 on 1 procs for 720 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 = -452.457517431 -452.457520016 -452.457520016 Force two-norm initial, final = 0.0608945 2.34401e-11 Force max component initial, final = 0.0582145 1.69878e-11 Final line search alpha, max atom move = 1 1.69878e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46179 | 0.46179 | 0.46179 | 0.0 | 86.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016396 | 0.016396 | 0.016396 | 0.0 | 3.07 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.14 Other | | 0.05431 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270684 -452.46974 -452.46974 -301.21608 -625.66439 6.9358733 -284.91972 -452.46974 0 270700 -452.47024 -452.47024 -23.677217 -8.9410844 -88.73839 26.647825 -452.47024 0 270800 -452.47033 -452.47033 -3.9579326 -2.0972994 -1.5786205 -8.1978778 -452.47033 0 270900 -452.47034 -452.47034 0.32559301 0.21594125 8.9009954 -8.1401576 -452.47034 0 271000 -452.47034 -452.47034 -0.086249321 -0.029756754 -0.14181848 -0.087172727 -452.47034 0 271100 -452.47034 -452.47034 0.054264876 0.050949687 0.020931081 0.09091386 -452.47034 0 271200 -452.47034 -452.47034 0.03068267 0.06757514 -0.0035689892 0.028041859 -452.47034 0 271300 -452.47034 -452.47034 0.071892192 0.082326173 0.091482044 0.041868358 -452.47034 0 271400 -452.47034 -452.47034 -0.037576948 -0.094731813 -0.010973971 -0.0070250612 -452.47034 0 271500 -452.47034 -452.47034 -0.00078220098 0.024902484 -0.011819554 -0.015429532 -452.47034 0 271526 -452.47034 -452.47034 -0.00372948 0.021129157 0.0010609946 -0.033378591 -452.47034 0 Loop time of 0.68753 on 1 procs for 842 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 = -452.469736222 -452.470339798 -452.470339798 Force two-norm initial, final = 0.736503 4.31229e-05 Force max component initial, final = 0.66599 3.55239e-05 Final line search alpha, max atom move = 1 3.55239e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53437 | 0.53437 | 0.53437 | 0.0 | 77.72 Neigh | 0.064095 | 0.064095 | 0.064095 | 0.0 | 9.32 Comm | 0.024118 | 0.024118 | 0.024118 | 0.0 | 3.51 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.12 Other | | 0.06397 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15526 ave 15526 max 15526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15526 Ave neighs/atom = 133.845 Neighbor list builds = 158 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271526 -452.50027 -452.50027 -70.164343 -70.48458 72.885678 -212.89413 -452.50027 0 271600 -452.50052 -452.50052 10.100395 11.536548 23.273898 -4.5092614 -452.50052 0 271700 -452.50052 -452.50052 -1.0948804 -1.611911 0.023887143 -1.6966173 -452.50052 0 271800 -452.50052 -452.50052 0.038270344 0.30963535 0.78647016 -0.98129449 -452.50052 0 271900 -452.50052 -452.50052 -0.088481286 0.52309032 -0.0791956 -0.70933858 -452.50052 0 272000 -452.50052 -452.50052 -0.014946757 0.00078152209 -0.041344024 -0.0042777703 -452.50052 0 272100 -452.50052 -452.50052 -0.00095036889 -0.001142567 -0.00061759852 -0.0010909412 -452.50052 0 272200 -452.50052 -452.50052 -1.9173397e-06 3.3311454e-06 -3.1229905e-06 -5.9601739e-06 -452.50052 0 272300 -452.50052 -452.50052 7.5287617e-07 8.0705088e-07 6.2492572e-07 8.266519e-07 -452.50052 0 272400 -452.50052 -452.50052 -4.4415448e-08 -3.9537339e-08 -2.9163489e-08 -6.4545518e-08 -452.50052 0 272435 -452.50052 -452.50052 8.8981261e-09 6.9650043e-09 1.9314991e-08 4.1438243e-10 -452.50052 0 Loop time of 0.743662 on 1 procs for 909 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 = -452.500266084 -452.500523538 -452.500523538 Force two-norm initial, final = 0.258158 2.64626e-11 Force max component initial, final = 0.226578 2.05532e-11 Final line search alpha, max atom move = 1 2.05532e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58748 | 0.58748 | 0.58748 | 0.0 | 79.00 Neigh | 0.058137 | 0.058137 | 0.058137 | 0.0 | 7.82 Comm | 0.025567 | 0.025567 | 0.025567 | 0.0 | 3.44 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.11 Other | | 0.07149 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15519 ave 15519 max 15519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15519 Ave neighs/atom = 133.784 Neighbor list builds = 140 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272435 -452.54228 -452.54228 52.439871 137.35718 230.86009 -210.89765 -452.54228 0 272500 -452.54255 -452.54255 14.74619 7.4907983 9.7287378 27.019033 -452.54255 0 272600 -452.54256 -452.54256 -0.89823503 7.1172694 1.1763933 -10.988368 -452.54256 0 272700 -452.54256 -452.54256 -5.2676111 -3.1397904 -7.6619927 -5.0010501 -452.54256 0 272800 -452.54256 -452.54256 1.6078982 2.1316566 1.4554153 1.2366228 -452.54256 0 272900 -452.54256 -452.54256 0.17166971 -0.02544065 0.28728649 0.25316331 -452.54256 0 273000 -452.54256 -452.54256 -0.53314686 -1.3812414 0.18818051 -0.40637973 -452.54256 0 273100 -452.54256 -452.54256 -0.0051970016 0.007856171 -0.0083781577 -0.015069018 -452.54256 0 273156 -452.54256 -452.54256 4.7930796e-06 -3.5235636e-05 8.7509628e-05 -3.7894754e-05 -452.54256 0 Loop time of 0.597922 on 1 procs for 721 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 = -452.542282288 -452.542561501 -452.542561501 Force two-norm initial, final = 0.368214 2.69646e-07 Force max component initial, final = 0.245686 9.31165e-08 Final line search alpha, max atom move = 1 9.31165e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46782 | 0.46782 | 0.46782 | 0.0 | 78.24 Neigh | 0.052496 | 0.052496 | 0.052496 | 0.0 | 8.78 Comm | 0.020574 | 0.020574 | 0.020574 | 0.0 | 3.44 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.12 Other | | 0.05619 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 136 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273156 -452.59477 -452.59477 -172.23115 0.45428338 -85.733622 -431.41412 -452.59477 0 273200 -452.59577 -452.59577 -6.1644111 -35.676869 27.547645 -10.364009 -452.59577 0 273300 -452.59583 -452.59583 6.9135739 18.573152 8.5393984 -6.3718285 -452.59583 0 273400 -452.59583 -452.59583 -0.062435961 -0.17047094 0.4132034 -0.43004034 -452.59583 0 273500 -452.59583 -452.59583 -0.045768543 -0.074670413 -0.059661575 -0.0029736418 -452.59583 0 273600 -452.59583 -452.59583 0.020946556 0.15287476 -0.010191551 -0.07984354 -452.59583 0 273700 -452.59583 -452.59583 0.00042296805 0.00049331599 -0.001156634 0.0019322222 -452.59583 0 273794 -452.59583 -452.59583 0.0060184253 0.0085502094 0.0057561113 0.0037489552 -452.59583 0 Loop time of 0.698507 on 1 procs for 638 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 = -452.594769656 -452.595832846 -452.595832846 Force two-norm initial, final = 0.48421 1.17675e-05 Force max component initial, final = 0.459122 9.09737e-06 Final line search alpha, max atom move = 1 9.09737e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55186 | 0.55186 | 0.55186 | 0.0 | 79.01 Neigh | 0.073782 | 0.073782 | 0.073782 | 0.0 | 10.56 Comm | 0.020078 | 0.020078 | 0.020078 | 0.0 | 2.87 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.09 Other | | 0.05202 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 173 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273794 -452.65223 -452.65223 -225.23799 -25.763146 -123.16766 -526.78316 -452.65223 0 273800 -452.65281 -452.65281 70.833534 -61.722737 -177.67691 451.90025 -452.65281 0 273900 -452.65387 -452.65387 -2.2835604 -3.5084607 0.98295265 -4.3251731 -452.65387 0 274000 -452.65389 -452.65389 0.68266179 0.99750464 1.3014422 -0.25096151 -452.65389 0 274100 -452.65389 -452.65389 -0.1718971 -0.14859272 -0.065495987 -0.3016026 -452.65389 0 274200 -452.65389 -452.65389 -0.4295121 -0.036716939 -0.63016711 -0.62165225 -452.65389 0 274300 -452.65389 -452.65389 0.087485708 0.13915502 -0.035558072 0.15886018 -452.65389 0 274400 -452.65389 -452.65389 0.029173045 0.081480441 -0.03753491 0.043573606 -452.65389 0 274500 -452.65389 -452.65389 0.00057520752 -0.00087728898 0.0017094377 0.00089347386 -452.65389 0 274600 -452.65389 -452.65389 0.014142305 0.006022666 0.015965821 0.020438427 -452.65389 0 274700 -452.65389 -452.65389 0.020869654 0.030147186 0.018984282 0.013477494 -452.65389 0 274800 -452.65389 -452.65389 0.019248095 0.015194013 0.019602611 0.022947662 -452.65389 0 274802 -452.65389 -452.65389 0.023968485 0.0032755663 0.028177954 0.040451935 -452.65389 0 Loop time of 0.899452 on 1 procs for 1008 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 = -452.652232499 -452.653894855 -452.653894855 Force two-norm initial, final = 0.596578 6.16199e-05 Force max component initial, final = 0.560552 4.305e-05 Final line search alpha, max atom move = 1 4.305e-05 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7125 | 0.7125 | 0.7125 | 0.0 | 79.21 Neigh | 0.069179 | 0.069179 | 0.069179 | 0.0 | 7.69 Comm | 0.030647 | 0.030647 | 0.030647 | 0.0 | 3.41 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.12 Other | | 0.08587 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 162 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274802 -452.71256 -452.71256 -61.807833 64.035683 6.1676913 -255.62687 -452.71256 0 274900 -452.71404 -452.71404 9.0141257 14.560351 17.151732 -4.669706 -452.71404 0 275000 -452.71405 -452.71405 1.6263493 2.0350698 2.1534241 0.69055386 -452.71405 0 275100 -452.71406 -452.71406 -1.3582806 -2.3238447 -3.1219429 1.3709459 -452.71406 0 275200 -452.71406 -452.71406 -0.47075676 -1.6886531 0.90544894 -0.62906614 -452.71406 0 275300 -452.71406 -452.71406 -0.45471589 -0.47585845 -1.530491 0.64220178 -452.71406 0 275336 -452.71406 -452.71406 -0.013220987 -0.029997423 -0.034870428 0.025204889 -452.71406 0 Loop time of 0.725179 on 1 procs for 534 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 = -452.712562904 -452.714061356 -452.714061356 Force two-norm initial, final = 0.318143 9.47824e-05 Force max component initial, final = 0.271973 3.70976e-05 Final line search alpha, max atom move = 1 3.70976e-05 Iterations, force evaluations = 534 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46158 | 0.46158 | 0.46158 | 0.0 | 63.65 Neigh | 0.16762 | 0.16762 | 0.16762 | 0.0 | 23.11 Comm | 0.049079 | 0.049079 | 0.049079 | 0.0 | 6.77 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.08 Other | | 0.04619 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 242 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275336 -452.77627 -452.77627 -794.84028 -358.50551 -493.01189 -1533.0034 -452.77627 0 275400 -452.78821 -452.78821 136.32493 153.63108 200.92543 54.418276 -452.78821 0 275500 -452.78933 -452.78933 32.629455 42.321086 45.985041 9.5822389 -452.78933 0 275600 -452.78954 -452.78954 -41.448211 -41.455554 -44.272233 -38.616847 -452.78954 0 275700 -452.78956 -452.78956 -0.25427455 3.4398246 4.1279946 -8.3306428 -452.78956 0 275800 -452.78956 -452.78956 -39.978704 -47.721836 -48.599359 -23.614917 -452.78956 0 275900 -452.78956 -452.78956 -1.190734 -3.8000457 -2.4894831 2.7173268 -452.78956 0 276000 -452.78957 -452.78957 0.61833092 0.18919989 0.11814778 1.5476451 -452.78957 0 276100 -452.78957 -452.78957 0.10858768 -0.25495764 0.065316507 0.51540417 -452.78957 0 276200 -452.78957 -452.78957 -0.073218559 -0.10553523 -0.061645577 -0.052474868 -452.78957 0 276300 -452.78957 -452.78957 -0.0058056206 -0.0045529376 -0.0047208461 -0.008143078 -452.78957 0 276400 -452.78957 -452.78957 -0.0036780709 -0.0035549116 -0.0040546125 -0.0034246886 -452.78957 0 276498 -452.78957 -452.78957 -6.375734e-06 -1.2861914e-05 -1.6815755e-05 1.0550467e-05 -452.78957 0 Loop time of 1.21064 on 1 procs for 1162 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 = -452.776268186 -452.789567105 -452.789567105 Force two-norm initial, final = 1.78111 3.28164e-08 Force max component initial, final = 1.63087 1.78748e-08 Final line search alpha, max atom move = 1 1.78748e-08 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8279 | 0.8279 | 0.8279 | 0.0 | 68.39 Neigh | 0.21974 | 0.21974 | 0.21974 | 0.0 | 18.15 Comm | 0.045798 | 0.045798 | 0.045798 | 0.0 | 3.78 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.10 Other | | 0.1157 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 475 Dangerous builds = 378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276498 -452.88501 -452.88501 -611.72548 -360.03832 -382.73426 -1092.4039 -452.88501 0 276500 -452.88531 -452.88531 51.165233 -56.529969 -61.218653 271.24432 -452.88531 0 276600 -452.89168 -452.89168 3.523129 9.0878799 41.520233 -40.038726 -452.89168 0 276700 -452.8919 -452.8919 16.396954 -4.9564623 31.349724 22.797601 -452.8919 0 276800 -452.89192 -452.89192 0.67966976 0.078027165 -0.059965781 2.0209479 -452.89192 0 276900 -452.89192 -452.89192 -2.3793775 -2.7792671 -2.71771 -1.6411555 -452.89192 0 277000 -452.89193 -452.89193 -3.034213 -3.5516598 -3.10905 -2.4419293 -452.89193 0 277100 -452.89193 -452.89193 0.25811623 -2.9760155 3.9932756 -0.24291144 -452.89193 0 277200 -452.89193 -452.89193 -0.93750611 0.39659129 -1.6294208 -1.5796888 -452.89193 0 277300 -452.89193 -452.89193 -0.14224024 1.2552091 0.18176323 -1.863693 -452.89193 0 277400 -452.89193 -452.89193 0.017358451 -0.19528046 -0.34507522 0.59243103 -452.89193 0 277500 -452.89193 -452.89193 0.0034097034 0.055979959 0.090846155 -0.136597 -452.89193 0 277600 -452.89193 -452.89193 -0.0045852902 -0.010718488 0.003059054 -0.0060964368 -452.89193 0 277700 -452.89193 -452.89193 -0.011059732 -0.0034371667 -0.017942645 -0.011799383 -452.89193 0 277769 -452.89193 -452.89193 0.0018563324 0.0022781964 0.0008381987 0.0024526022 -452.89193 0 Loop time of 1.25523 on 1 procs for 1271 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 = -452.885008269 -452.891930302 -452.891930302 Force two-norm initial, final = 1.3219 6.40522e-06 Force max component initial, final = 1.16136 2.60784e-06 Final line search alpha, max atom move = 1 2.60784e-06 Iterations, force evaluations = 1271 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88108 | 0.88108 | 0.88108 | 0.0 | 70.19 Neigh | 0.21536 | 0.21536 | 0.21536 | 0.0 | 17.16 Comm | 0.047421 | 0.047421 | 0.047421 | 0.0 | 3.78 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.10 Other | | 0.1098 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 481 Dangerous builds = 375 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277769 -452.99294 -452.99294 -362.82592 -66.756208 -220.6902 -801.03134 -452.99294 0 277800 -452.99706 -452.99706 -48.957325 -34.309306 -28.366611 -84.196057 -452.99706 0 277900 -452.9975 -452.9975 -60.861506 -26.333358 -26.653394 -129.59777 -452.9975 0 278000 -452.99758 -452.99758 -5.7682381 -4.6399184 -4.3640902 -8.3007056 -452.99758 0 278100 -452.99761 -452.99761 0.56362224 -0.092152576 1.0958848 0.68713455 -452.99761 0 278200 -452.99761 -452.99761 1.0930923 1.7237388 1.2001403 0.35539775 -452.99761 0 278300 -452.99761 -452.99761 0.039361867 0.10459744 0.072505016 -0.059016859 -452.99761 0 278400 -452.99761 -452.99761 0.030908619 0.074428535 0.40076221 -0.38246489 -452.99761 0 278500 -452.99761 -452.99761 0.017962444 -0.0026671255 0.020196958 0.036357501 -452.99761 0 278600 -452.99761 -452.99761 0.0017561784 0.0017339149 0.0067639618 -0.0032293414 -452.99761 0 278700 -452.99761 -452.99761 0.0017183406 0.001242843 0.0021540531 0.0017581259 -452.99761 0 278800 -452.99761 -452.99761 0.0013076047 0.0015607633 0.001120651 0.0012413998 -452.99761 0 278900 -452.99761 -452.99761 7.0754845e-05 0.00010420429 3.1653158e-05 7.640709e-05 -452.99761 0 279000 -452.99761 -452.99761 1.2223244e-07 6.2111085e-07 -1.2266971e-07 -1.3174382e-07 -452.99761 0 279100 -452.99761 -452.99761 1.7232433e-08 -1.6253137e-08 -7.1272574e-08 1.3922301e-07 -452.99761 0 279171 -452.99761 -452.99761 1.1038369e-08 7.3804754e-09 2.7035549e-08 -1.3009161e-09 -452.99761 0 Loop time of 1.19589 on 1 procs for 1402 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 = -452.992939527 -452.997610206 -452.997610206 Force two-norm initial, final = 0.922371 3.61399e-11 Force max component initial, final = 0.85127 2.87249e-11 Final line search alpha, max atom move = 1 2.87249e-11 Iterations, force evaluations = 1402 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87485 | 0.87485 | 0.87485 | 0.0 | 73.16 Neigh | 0.16993 | 0.16993 | 0.16993 | 0.0 | 14.21 Comm | 0.043865 | 0.043865 | 0.043865 | 0.0 | 3.67 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.11 Other | | 0.1057 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 384 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279171 -453.09238 -453.09238 -187.43471 85.48276 -105.81276 -541.97413 -453.09238 0 279200 -453.09501 -453.09501 3.4122639 -17.134022 24.327997 3.0428173 -453.09501 0 279300 -453.09524 -453.09524 -10.752749 -4.8431994 -17.339359 -10.075687 -453.09524 0 279400 -453.09532 -453.09532 -1.6640967 -1.2855754 -1.1347802 -2.5719344 -453.09532 0 279500 -453.09532 -453.09532 6.141647 6.0179914 5.6660705 6.740879 -453.09532 0 279600 -453.09532 -453.09532 3.2972331 3.7063503 2.6832389 3.5021102 -453.09532 0 279700 -453.09532 -453.09532 0.0016444357 0.032194044 -0.010516771 -0.016743966 -453.09532 0 279800 -453.09532 -453.09532 -0.0078780131 -0.0075308428 -0.013500074 -0.002603122 -453.09532 0 279900 -453.09532 -453.09532 1.3441838e-05 0.00048554169 0.00057340015 -0.0010186163 -453.09532 0 280000 -453.09532 -453.09532 -1.4292727e-09 -8.9865584e-09 1.118592e-08 -6.4871795e-09 -453.09532 0 280100 -453.09532 -453.09532 -1.6197917e-09 2.3311967e-08 -3.1343807e-08 3.1724649e-09 -453.09532 0 280102 -453.09532 -453.09532 1.6842846e-08 1.0552891e-08 2.151477e-08 1.8460875e-08 -453.09532 0 Loop time of 0.751193 on 1 procs for 931 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 = -453.092376994 -453.095317887 -453.095317887 Force two-norm initial, final = 0.633304 3.5758e-11 Force max component initial, final = 0.575832 2.28562e-11 Final line search alpha, max atom move = 1 2.28562e-11 Iterations, force evaluations = 931 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56745 | 0.56745 | 0.56745 | 0.0 | 75.54 Neigh | 0.087073 | 0.087073 | 0.087073 | 0.0 | 11.59 Comm | 0.027459 | 0.027459 | 0.027459 | 0.0 | 3.66 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.11 Other | | 0.06821 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 240 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280102 -453.18131 -453.18131 -379.51008 -381.91933 -429.75846 -326.85245 -453.18131 0 280200 -453.18483 -453.18483 9.3764279 36.597463 -14.76009 6.2919105 -453.18483 0 280300 -453.18487 -453.18487 -3.5342584 -2.878342 -2.7799493 -4.944484 -453.18487 0 280400 -453.18488 -453.18488 0.06633236 0.0097242184 0.95837163 -0.76909877 -453.18488 0 280500 -453.18488 -453.18488 1.8713843 1.6739798 1.984022 1.9561511 -453.18488 0 280600 -453.18488 -453.18488 1.2272134 0.69825081 1.3138872 1.6695023 -453.18488 0 280700 -453.18488 -453.18488 0.0049853839 0.0044884493 0.0033039188 0.0071637838 -453.18488 0 280800 -453.18488 -453.18488 0.002871613 0.0056923492 0.00084312665 0.0020793631 -453.18488 0 280900 -453.18488 -453.18488 0.00037180274 0.00042168736 0.00031615759 0.00037756328 -453.18488 0 281000 -453.18488 -453.18488 3.6972579e-05 -0.0001131097 -7.1745331e-05 0.00029577277 -453.18488 0 281100 -453.18488 -453.18488 8.6193429e-07 3.9526795e-06 -6.0399958e-08 -1.3064766e-06 -453.18488 0 281144 -453.18488 -453.18488 2.1187497e-05 1.4336635e-05 2.1114657e-05 2.81112e-05 -453.18488 0 Loop time of 0.807256 on 1 procs for 1042 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 = -453.181306627 -453.184879253 -453.184879253 Force two-norm initial, final = 0.744216 4.04137e-08 Force max component initial, final = 0.456554 2.98609e-08 Final line search alpha, max atom move = 1 2.98609e-08 Iterations, force evaluations = 1042 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59938 | 0.59938 | 0.59938 | 0.0 | 74.25 Neigh | 0.1068 | 0.1068 | 0.1068 | 0.0 | 13.23 Comm | 0.029997 | 0.029997 | 0.029997 | 0.0 | 3.72 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.11 Other | | 0.07003 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 298 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281144 -453.26614 -453.26614 -130.96741 -80.956154 -130.8528 -181.09327 -453.26614 0 281200 -453.26783 -453.26783 -25.742812 -31.206777 -32.248047 -13.773611 -453.26783 0 281300 -453.26787 -453.26787 10.338272 -0.42892221 0.86216766 30.581572 -453.26787 0 281400 -453.26788 -453.26788 -1.285957 -3.1912833 -3.8433174 3.1767298 -453.26788 0 281500 -453.26789 -453.26789 -2.1515383 -1.0087266 0.43385342 -5.8797417 -453.26789 0 281600 -453.2679 -453.2679 0.22501523 -0.24826321 -0.36597778 1.2892867 -453.2679 0 281700 -453.2679 -453.2679 -1.4902051 0.33101112 -1.9247674 -2.8768589 -453.2679 0 281800 -453.2679 -453.2679 0.049539424 0.03218239 0.11627036 0.00016552541 -453.2679 0 281900 -453.2679 -453.2679 0.0021917677 0.0077094386 -0.012820576 0.01168644 -453.2679 0 282000 -453.2679 -453.2679 0.0033833793 0.001931189 0.0048563715 0.0033625772 -453.2679 0 282005 -453.2679 -453.2679 -0.00061369452 -0.00019864526 -0.0011192822 -0.0005231561 -453.2679 0 Loop time of 0.736573 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.266138917 -453.267896843 -453.267896843 Force two-norm initial, final = 0.309545 1.39832e-06 Force max component initial, final = 0.192332 1.18871e-06 Final line search alpha, max atom move = 1 1.18871e-06 Iterations, force evaluations = 861 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52988 | 0.52988 | 0.52988 | 0.0 | 71.94 Neigh | 0.11471 | 0.11471 | 0.11471 | 0.0 | 15.57 Comm | 0.027794 | 0.027794 | 0.027794 | 0.0 | 3.77 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.11 Other | | 0.06321 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 298 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282005 -453.32799 -453.32799 -327.46877 -297.53013 -17.124264 -667.75192 -453.32799 0 282100 -453.33018 -453.33018 -76.807692 -8.4855252 -119.98205 -101.9555 -453.33018 0 282200 -453.33024 -453.33024 -13.781942 -10.657817 -18.939233 -11.748774 -453.33024 0 282300 -453.33026 -453.33026 -0.24886935 2.2400172 0.18874319 -3.1753685 -453.33026 0 282400 -453.33026 -453.33026 20.357036 19.2158 16.043944 25.811364 -453.33026 0 282500 -453.33026 -453.33026 1.0427693 1.0311836 -0.28961734 2.3867415 -453.33026 0 282600 -453.33027 -453.33027 -0.21850585 -0.28601629 -0.037638145 -0.33186312 -453.33027 0 282700 -453.33027 -453.33027 0.12110616 0.020013213 0.18717732 0.15612795 -453.33027 0 282800 -453.33027 -453.33027 0.014465103 0.0093657446 0.02718177 0.0068477946 -453.33027 0 282900 -453.33027 -453.33027 -1.378626e-05 -0.00011554136 9.832438e-05 -2.4141801e-05 -453.33027 0 282959 -453.33027 -453.33027 -7.5307941e-05 -6.6822105e-05 -8.4515957e-05 -7.4585761e-05 -453.33027 0 Loop time of 0.858084 on 1 procs for 954 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 = -453.327990671 -453.330265176 -453.330265176 Force two-norm initial, final = 0.795076 1.40156e-07 Force max component initial, final = 0.709134 8.97212e-08 Final line search alpha, max atom move = 1 8.97212e-08 Iterations, force evaluations = 954 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6235 | 0.6235 | 0.6235 | 0.0 | 72.66 Neigh | 0.11462 | 0.11462 | 0.11462 | 0.0 | 13.36 Comm | 0.030292 | 0.030292 | 0.030292 | 0.0 | 3.53 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.10 Other | | 0.08862 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 320 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282959 -453.36491 -453.36491 -202.17699 -279.18714 59.52675 -386.87059 -453.36491 0 283000 -453.36567 -453.36567 -71.446493 -69.400712 -64.040992 -80.897774 -453.36567 0 283100 -453.36573 -453.36573 4.6721776 7.1994772 7.6389365 -0.82188094 -453.36573 0 283200 -453.36574 -453.36574 -0.65146356 -0.21149559 -0.88572269 -0.8571724 -453.36574 0 283300 -453.36574 -453.36574 -0.015529343 0.026257734 0.099972461 -0.17281822 -453.36574 0 283400 -453.36574 -453.36574 0.0019237584 0.030904478 -0.00033424037 -0.024798962 -453.36574 0 283500 -453.36574 -453.36574 -0.021265236 -0.025577265 -0.01700099 -0.021217452 -453.36574 0 283537 -453.36574 -453.36574 0.047031228 0.046004682 0.058876877 0.036212126 -453.36574 0 Loop time of 0.508556 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 = -453.364906811 -453.365741897 -453.365741897 Force two-norm initial, final = 0.521276 8.90938e-05 Force max component initial, final = 0.41078 6.24962e-05 Final line search alpha, max atom move = 1 6.24962e-05 Iterations, force evaluations = 578 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36605 | 0.36605 | 0.36605 | 0.0 | 71.98 Neigh | 0.076112 | 0.076112 | 0.076112 | 0.0 | 14.97 Comm | 0.019561 | 0.019561 | 0.019561 | 0.0 | 3.85 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.11 Other | | 0.04612 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 206 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283537 -453.37582 -453.37582 -97.556899 -258.79986 124.66472 -158.53556 -453.37582 0 283600 -453.37599 -453.37599 2.7090805 3.9388987 5.3380631 -1.1497204 -453.37599 0 283700 -453.376 -453.376 -0.7459713 -1.4567037 -0.78857085 0.0073606618 -453.376 0 283800 -453.376 -453.376 2.3251128 -0.66046446 2.351803 5.2839999 -453.376 0 283900 -453.376 -453.376 0.025981794 0.003615319 0.027779558 0.046550506 -453.376 0 283943 -453.376 -453.376 0.0024550742 0.010106118 -0.00055415055 -0.0021867452 -453.376 0 Loop time of 0.320306 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.375819105 -453.375996526 -453.375996526 Force two-norm initial, final = 0.35098 2.79495e-05 Force max component initial, final = 0.274768 1.07313e-05 Final line search alpha, max atom move = 1 1.07313e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24017 | 0.24017 | 0.24017 | 0.0 | 74.98 Neigh | 0.039327 | 0.039327 | 0.039327 | 0.0 | 12.28 Comm | 0.011703 | 0.011703 | 0.011703 | 0.0 | 3.65 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.11 Other | | 0.02868 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 102 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 : 283943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283943 -453.36421 -453.36421 45.418802 -197.0116 198.96388 134.30412 -453.36421 0 284000 -453.3643 -453.3643 -0.18051898 0.53656907 0.60326133 -1.6813873 -453.3643 0 284100 -453.3643 -453.3643 -0.34952503 -0.35995383 -1.0321074 0.34348615 -453.3643 0 284200 -453.3643 -453.3643 -0.0086439489 0.014920538 -0.081857616 0.041005231 -453.3643 0 284300 -453.3643 -453.3643 0.022323725 0.012140298 0.02803608 0.026794796 -453.3643 0 284400 -453.3643 -453.3643 -0.00018278731 -0.00045590955 -0.00019885887 0.0001064065 -453.3643 0 284500 -453.3643 -453.3643 1.2761001e-06 1.1335833e-06 1.0668597e-07 2.588031e-06 -453.3643 0 284600 -453.3643 -453.3643 -1.1002566e-07 3.1624439e-08 -2.4672911e-07 -1.1497232e-07 -453.3643 0 284695 -453.3643 -453.3643 -2.205247e-09 -9.304861e-10 -1.6860101e-10 -5.5166539e-09 -453.3643 0 Loop time of 0.529477 on 1 procs for 752 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 = -453.36421177 -453.364302565 -453.364302565 Force two-norm initial, final = 0.331427 7.42015e-12 Force max component initial, final = 0.21123 5.85655e-12 Final line search alpha, max atom move = 1 5.85655e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43949 | 0.43949 | 0.43949 | 0.0 | 83.00 Neigh | 0.018138 | 0.018138 | 0.018138 | 0.0 | 3.43 Comm | 0.017609 | 0.017609 | 0.017609 | 0.0 | 3.33 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.05349 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 50 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 : 284695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284695 -453.32826 -453.32826 217.73304 94.58509 126.85519 431.75883 -453.32826 0 284700 -453.32848 -453.32848 -713.77089 -806.26996 -839.6247 -495.41801 -453.32848 0 284800 -453.32952 -453.32952 4.5918734 40.486299 -7.4665244 -19.244154 -453.32952 0 284900 -453.32958 -453.32958 -4.6673301 -8.1821896 -7.6650005 1.8451999 -453.32958 0 285000 -453.3296 -453.3296 6.6864159 6.7378827 6.5906756 6.7306893 -453.3296 0 285100 -453.3296 -453.3296 0.29808875 4.0494512 1.1325366 -4.2877216 -453.3296 0 285200 -453.3296 -453.3296 0.0008063603 -0.0025269393 0.0038685918 0.0010774284 -453.3296 0 285300 -453.3296 -453.3296 0.00056275703 0.00072410282 -0.0007253506 0.0016895189 -453.3296 0 285400 -453.3296 -453.3296 0.00013075409 0.00017233484 0.0001234406 9.6486834e-05 -453.3296 0 285479 -453.3296 -453.3296 1.6045818e-07 -6.7231556e-06 6.6222841e-06 5.8224605e-07 -453.3296 0 Loop time of 0.645562 on 1 procs for 784 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 = -453.328258984 -453.329601177 -453.329601177 Force two-norm initial, final = 0.500194 1.31211e-08 Force max component initial, final = 0.458378 7.13982e-09 Final line search alpha, max atom move = 1 7.13982e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47011 | 0.47011 | 0.47011 | 0.0 | 72.82 Neigh | 0.092678 | 0.092678 | 0.092678 | 0.0 | 14.36 Comm | 0.024583 | 0.024583 | 0.024583 | 0.0 | 3.81 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.11 Other | | 0.05732 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 246 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285479 -453.29398 -453.29398 62.322916 -130.73678 161.44894 156.25658 -453.29398 0 285500 -453.29443 -453.29443 -8.3698484 3.1141812 3.8432647 -32.066991 -453.29443 0 285600 -453.29452 -453.29452 -28.025849 -22.990895 -23.032105 -38.054546 -453.29452 0 285700 -453.29453 -453.29453 0.10765175 -0.71195377 -3.4276887 4.4625977 -453.29453 0 285800 -453.29456 -453.29456 -1.5937083 -1.7832575 -1.8999821 -1.0978852 -453.29456 0 285900 -453.29457 -453.29457 -3.0447619 -2.7576507 -4.3798258 -1.9968092 -453.29457 0 286000 -453.29457 -453.29457 -3.733436 0.094906383 -10.21917 -1.0760446 -453.29457 0 286100 -453.29457 -453.29457 3.8609596 7.7874382 5.1500626 -1.3546221 -453.29457 0 286200 -453.29457 -453.29457 0.06833892 0.044794312 0.07998606 0.080236388 -453.29457 0 286300 -453.29457 -453.29457 -0.0023576698 -0.0054269956 -0.0010413497 -0.00060466411 -453.29457 0 286400 -453.29457 -453.29457 -0.00095932812 -0.0023338129 -0.00067431167 0.00013014024 -453.29457 0 286500 -453.29457 -453.29457 -2.5099158e-05 -6.6887218e-05 -2.1241603e-05 1.2831348e-05 -453.29457 0 286600 -453.29457 -453.29457 -3.3753494e-06 -4.5418874e-06 -5.3013497e-06 -2.8281094e-07 -453.29457 0 286696 -453.29457 -453.29457 4.5589167e-08 9.3315948e-08 4.8922805e-08 -5.4712532e-09 -453.29457 0 Loop time of 0.990387 on 1 procs for 1217 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 = -453.29397912 -453.294573387 -453.294573387 Force two-norm initial, final = 0.293318 1.13656e-10 Force max component initial, final = 0.171431 9.90901e-11 Final line search alpha, max atom move = 1 9.90901e-11 Iterations, force evaluations = 1217 2455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74106 | 0.74106 | 0.74106 | 0.0 | 74.83 Neigh | 0.12228 | 0.12228 | 0.12228 | 0.0 | 12.35 Comm | 0.036381 | 0.036381 | 0.036381 | 0.0 | 3.67 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.11 Other | | 0.08937 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 328 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286696 -453.24903 -453.24903 130.54532 -58.770421 172.98257 277.4238 -453.24903 0 286700 -453.2491 -453.2491 7.4984534 -91.891411 -60.630416 175.01719 -453.2491 0 286800 -453.25024 -453.25024 42.531584 53.397286 57.762104 16.435362 -453.25024 0 286900 -453.25032 -453.25032 -2.9043918 -1.6435995 -1.2663439 -5.803232 -453.25032 0 287000 -453.25033 -453.25033 -0.074859356 0.45935245 -1.5228008 0.83887029 -453.25033 0 287100 -453.25034 -453.25034 7.1012927 11.903667 13.000788 -3.600577 -453.25034 0 287200 -453.25035 -453.25035 -6.2411077 -5.3848058 -7.2031671 -6.1353502 -453.25035 0 287300 -453.25035 -453.25035 0.0027234423 0.38734476 0.010534818 -0.38970925 -453.25035 0 287400 -453.25035 -453.25035 -0.051297998 0.072113486 -0.1798979 -0.046109574 -453.25035 0 287500 -453.25035 -453.25035 -0.00023884214 -0.00072777251 -0.00038522995 0.00039647603 -453.25035 0 287548 -453.25035 -453.25035 -0.00080329514 -0.0034070994 -0.0013887901 0.0023860042 -453.25035 0 Loop time of 0.742336 on 1 procs for 852 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 = -453.249025069 -453.250352082 -453.250352082 Force two-norm initial, final = 0.370255 4.69449e-06 Force max component initial, final = 0.294562 3.61885e-06 Final line search alpha, max atom move = 1 3.61885e-06 Iterations, force evaluations = 852 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50693 | 0.50693 | 0.50693 | 0.0 | 68.29 Neigh | 0.1443 | 0.1443 | 0.1443 | 0.0 | 19.44 Comm | 0.029319 | 0.029319 | 0.029319 | 0.0 | 3.95 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.11 Other | | 0.06085 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 394 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287548 -453.20119 -453.20119 28.348761 -18.668857 71.985376 31.729763 -453.20119 0 287600 -453.20175 -453.20175 -0.30102293 -2.795198 0.19560061 1.6965286 -453.20175 0 287700 -453.20177 -453.20177 9.0632062 -10.093643 18.253359 19.029903 -453.20177 0 287800 -453.20178 -453.20178 -3.384872 -2.5542543 -2.2732872 -5.3270746 -453.20178 0 287900 -453.20178 -453.20178 0.072227396 1.2092728 -0.0021515133 -0.99043911 -453.20178 0 288000 -453.20178 -453.20178 -0.55699525 1.2242475 0.049980356 -2.9452136 -453.20178 0 288100 -453.20178 -453.20178 0.093641971 -0.37703825 -0.088891156 0.74685531 -453.20178 0 288200 -453.20178 -453.20178 -0.047458237 -0.046171828 -0.05096584 -0.045237042 -453.20178 0 288250 -453.20178 -453.20178 -0.0026942903 -0.0031044899 -0.0038181811 -0.0011601998 -453.20178 0 Loop time of 0.567184 on 1 procs for 702 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.201193393 -453.201780242 -453.201780242 Force two-norm initial, final = 0.1371 5.38282e-06 Force max component initial, final = 0.0764423 4.05451e-06 Final line search alpha, max atom move = 1 4.05451e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41932 | 0.41932 | 0.41932 | 0.0 | 73.93 Neigh | 0.076088 | 0.076088 | 0.076088 | 0.0 | 13.42 Comm | 0.02071 | 0.02071 | 0.02071 | 0.0 | 3.65 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.11 Other | | 0.05029 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 196 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288250 -453.15328 -453.15328 134.20175 90.092663 102.85108 209.6615 -453.15328 0 288300 -453.15404 -453.15404 -5.777304 2.0372584 5.8005129 -25.169683 -453.15404 0 288400 -453.15407 -453.15407 -5.9610053 -7.0569223 -7.3718058 -3.4542879 -453.15407 0 288500 -453.15407 -453.15407 -2.3086342 -2.8585608 -3.0389061 -1.0284357 -453.15407 0 288600 -453.15407 -453.15407 -0.57377081 -0.82609136 -0.25572502 -0.63949607 -453.15407 0 288700 -453.15407 -453.15407 -0.23557899 -0.38552652 0.044416993 -0.36562743 -453.15407 0 288800 -453.15407 -453.15407 -0.041972892 -0.1112218 -0.032138153 0.017441272 -453.15407 0 288900 -453.15407 -453.15407 -0.0027617877 -0.0071636883 0.0034153447 -0.0045370196 -453.15407 0 288981 -453.15407 -453.15407 -0.020998456 -0.018507462 -0.021052802 -0.023435103 -453.15407 0 Loop time of 0.611134 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.153277235 -453.154073783 -453.154073783 Force two-norm initial, final = 0.291665 3.88978e-05 Force max component initial, final = 0.222647 2.48859e-05 Final line search alpha, max atom move = 1 2.48859e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45058 | 0.45058 | 0.45058 | 0.0 | 73.73 Neigh | 0.082087 | 0.082087 | 0.082087 | 0.0 | 13.43 Comm | 0.022601 | 0.022601 | 0.022601 | 0.0 | 3.70 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.11 Other | | 0.05504 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 206 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288981 -453.11193 -453.11193 333.29968 468.63357 153.80924 377.45624 -453.11193 0 289000 -453.11314 -453.11314 -3.0481205 -14.328988 -1.7541797 6.9388058 -453.11314 0 289100 -453.11329 -453.11329 -15.556341 -18.585146 -3.4096768 -24.674199 -453.11329 0 289200 -453.11332 -453.11332 -2.1479248 -2.6877241 -2.8792387 -0.87681152 -453.11332 0 289300 -453.11332 -453.11332 -0.76052448 -1.8190494 -0.33995683 -0.12256727 -453.11332 0 289400 -453.11332 -453.11332 -0.67632872 -4.3027174 1.63033 0.64340117 -453.11332 0 289500 -453.11332 -453.11332 -0.076561108 -0.015837412 -0.0056225789 -0.20822333 -453.11332 0 289600 -453.11332 -453.11332 -0.010284513 -0.0073894937 -0.0075599999 -0.015904047 -453.11332 0 289700 -453.11332 -453.11332 0.018657402 0.021360543 0.016907663 0.017704 -453.11332 0 289800 -453.11332 -453.11332 -6.399e-05 -7.9350099e-05 -3.1181231e-05 -8.143867e-05 -453.11332 0 289812 -453.11332 -453.11332 -1.7391736e-06 6.2715582e-06 1.4185264e-05 -2.5674343e-05 -453.11332 0 Loop time of 0.675295 on 1 procs for 831 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 = -453.111927719 -453.113323985 -453.113323985 Force two-norm initial, final = 0.675146 3.44011e-08 Force max component initial, final = 0.497701 2.72691e-08 Final line search alpha, max atom move = 1 2.72691e-08 Iterations, force evaluations = 831 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50104 | 0.50104 | 0.50104 | 0.0 | 74.20 Neigh | 0.089018 | 0.089018 | 0.089018 | 0.0 | 13.18 Comm | 0.024949 | 0.024949 | 0.024949 | 0.0 | 3.69 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.11 Other | | 0.05938 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 240 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289812 -453.08416 -453.08416 173.35655 168.55766 76.585754 274.92622 -453.08416 0 289900 -453.08473 -453.08473 -26.15993 -38.524643 -33.380176 -6.574972 -453.08473 0 290000 -453.08474 -453.08474 2.0359422 2.4584654 2.5331742 1.1161868 -453.08474 0 290100 -453.08475 -453.08475 1.1781641 0.7522663 1.5499593 1.2322666 -453.08475 0 290200 -453.08475 -453.08475 -0.45539736 2.3310278 -2.3997652 -1.2974547 -453.08475 0 290300 -453.08475 -453.08475 0.22625002 -0.085686402 0.46405587 0.30038059 -453.08475 0 290400 -453.08475 -453.08475 0.01191013 0.014138421 -0.041027932 0.062619899 -453.08475 0 290500 -453.08475 -453.08475 -0.003094829 -0.002028468 -0.0026539828 -0.0046020361 -453.08475 0 290600 -453.08475 -453.08475 6.9840936e-05 7.1089704e-05 7.3247922e-05 6.5185182e-05 -453.08475 0 290700 -453.08475 -453.08475 2.2249253e-08 -1.1826334e-07 1.7165049e-07 1.3360612e-08 -453.08475 0 290800 -453.08475 -453.08475 -4.33073e-09 -4.9143921e-09 -7.6319739e-09 -4.4582391e-10 -453.08475 0 290827 -453.08475 -453.08475 3.0789462e-09 -1.5371152e-10 5.3307736e-09 4.0597764e-09 -453.08475 0 Loop time of 0.817326 on 1 procs for 1015 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 = -453.084163353 -453.084749669 -453.084749669 Force two-norm initial, final = 0.364588 7.77237e-12 Force max component initial, final = 0.292037 5.66367e-12 Final line search alpha, max atom move = 1 5.66367e-12 Iterations, force evaluations = 1015 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62909 | 0.62909 | 0.62909 | 0.0 | 76.97 Neigh | 0.084591 | 0.084591 | 0.084591 | 0.0 | 10.35 Comm | 0.028842 | 0.028842 | 0.028842 | 0.0 | 3.53 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.11 Other | | 0.07373 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 228 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290827 -453.06138 -453.06138 289.25236 499.8929 57.785984 310.07819 -453.06138 0 290900 -453.06209 -453.06209 7.5529011 4.0781992 11.266036 7.3144686 -453.06209 0 291000 -453.06211 -453.06211 1.806527 11.914685 -2.4825078 -4.0125963 -453.06211 0 291100 -453.06211 -453.06211 -0.59983407 -0.33912174 -0.2875888 -1.1727917 -453.06211 0 291200 -453.06211 -453.06211 -0.017488788 -0.41606194 0.35699903 0.0065965457 -453.06211 0 291300 -453.06211 -453.06211 -0.021577754 -0.0050819462 -0.032421067 -0.02723025 -453.06211 0 291400 -453.06211 -453.06211 -0.032268076 0.00065416902 -0.038988578 -0.058469821 -453.06211 0 291478 -453.06211 -453.06211 -0.015002134 -0.035105442 -0.0093006181 -0.0006003433 -453.06211 0 Loop time of 0.524654 on 1 procs for 651 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 = -453.061383049 -453.062108357 -453.062108357 Force two-norm initial, final = 0.634902 4.2928e-05 Force max component initial, final = 0.531059 3.72872e-05 Final line search alpha, max atom move = 1 3.72872e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41647 | 0.41647 | 0.41647 | 0.0 | 79.38 Neigh | 0.040211 | 0.040211 | 0.040211 | 0.0 | 7.66 Comm | 0.017975 | 0.017975 | 0.017975 | 0.0 | 3.43 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.12 Other | | 0.04929 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 102 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 : 291478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291478 -453.04997 -453.04997 56.584687 48.272249 0.036411243 121.4454 -453.04997 0 291500 -453.05003 -453.05003 -27.775777 -33.186035 -31.143158 -18.998138 -453.05003 0 291600 -453.05004 -453.05004 0.013521454 -0.10572072 -0.06688702 0.2131721 -453.05004 0 291700 -453.05004 -453.05004 -0.1194957 -0.94569425 -0.28329556 0.8705027 -453.05004 0 291800 -453.05004 -453.05004 -0.19945599 -0.30351698 -0.17928099 -0.11556999 -453.05004 0 291900 -453.05004 -453.05004 -0.27589969 -0.43175294 -0.13341704 -0.26252909 -453.05004 0 292000 -453.05004 -453.05004 -0.007777567 -0.0088921267 -0.0025268749 -0.011913699 -453.05004 0 292100 -453.05004 -453.05004 -0.00085621449 -0.00018755108 -0.00055710476 -0.0018239876 -453.05004 0 292115 -453.05004 -453.05004 0.0017867994 0.0052045961 -0.0013199749 0.001475777 -453.05004 0 Loop time of 0.5312 on 1 procs for 637 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 = -453.049973822 -453.050043086 -453.050043086 Force two-norm initial, final = 0.141655 6.82541e-06 Force max component initial, final = 0.129039 5.53009e-06 Final line search alpha, max atom move = 1 5.53009e-06 Iterations, force evaluations = 637 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42436 | 0.42436 | 0.42436 | 0.0 | 79.89 Neigh | 0.044949 | 0.044949 | 0.044949 | 0.0 | 8.46 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 3.00 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.11 Other | | 0.04522 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 86 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 : 292115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292115 -453.03541 -453.03541 -51.176577 -111.15486 -50.332033 7.9571622 -453.03541 0 292200 -453.03544 -453.03544 -0.34317964 -0.88100201 0.45899905 -0.60753594 -453.03544 0 292300 -453.03544 -453.03544 -0.031720663 -0.069058631 -0.010897774 -0.015205585 -453.03544 0 292400 -453.03544 -453.03544 0.045958914 0.13471687 -0.038728603 0.041888481 -453.03544 0 292500 -453.03544 -453.03544 0.039256949 0.047725515 0.094044841 -0.02399951 -453.03544 0 292600 -453.03544 -453.03544 0.00013602601 0.0029370774 -0.0016848015 -0.00084419792 -453.03544 0 292700 -453.03544 -453.03544 0.00038381346 0.00043294161 0.00024417296 0.0004743258 -453.03544 0 292766 -453.03544 -453.03544 4.3639815e-05 4.9982107e-05 -0.00011727569 0.00019821303 -453.03544 0 Loop time of 0.474189 on 1 procs for 651 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 = -453.03541321 -453.035438814 -453.035438814 Force two-norm initial, final = 0.131722 2.75039e-07 Force max component initial, final = 0.118108 2.10598e-07 Final line search alpha, max atom move = 1 2.10598e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40239 | 0.40239 | 0.40239 | 0.0 | 84.86 Neigh | 0.0087688 | 0.0087688 | 0.0087688 | 0.0 | 1.85 Comm | 0.015173 | 0.015173 | 0.015173 | 0.0 | 3.20 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.14 Other | | 0.0471 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292766 -453.0308 -453.0308 -277.21822 -561.27009 -105.41271 -164.97185 -453.0308 0 292800 -453.03125 -453.03125 1.6767888 -0.31647791 0.81770624 4.5291382 -453.03125 0 292900 -453.03126 -453.03126 -0.48223256 0.44155432 0.59572785 -2.4839799 -453.03126 0 293000 -453.03127 -453.03127 0.13334646 0.10965515 0.053596588 0.23678764 -453.03127 0 293100 -453.03127 -453.03127 0.7606788 -1.200465 2.4130975 1.0694039 -453.03127 0 293200 -453.03127 -453.03127 0.029205727 0.10998625 0.0012220263 -0.023591094 -453.03127 0 293287 -453.03127 -453.03127 0.0027948536 -0.00338216 0.0069407272 0.0048259936 -453.03127 0 Loop time of 0.429456 on 1 procs for 521 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 = -453.030802571 -453.031267777 -453.031267777 Force two-norm initial, final = 0.636848 1.28977e-05 Force max component initial, final = 0.596365 7.37234e-06 Final line search alpha, max atom move = 1 7.37234e-06 Iterations, force evaluations = 521 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33884 | 0.33884 | 0.33884 | 0.0 | 78.90 Neigh | 0.035099 | 0.035099 | 0.035099 | 0.0 | 8.17 Comm | 0.014713 | 0.014713 | 0.014713 | 0.0 | 3.43 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.12 Other | | 0.04019 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293287 -453.0318 -453.0318 -141.52131 -205.79338 -120.35261 -98.417958 -453.0318 0 293300 -453.03209 -453.03209 -27.194944 -11.698168 14.71057 -84.597235 -453.03209 0 293400 -453.03211 -453.03211 -0.15760339 -0.85937326 0.57793513 -0.19137203 -453.03211 0 293500 -453.03211 -453.03211 -0.32374323 -0.055254026 -0.72522699 -0.19074867 -453.03211 0 293600 -453.03211 -453.03211 -0.16063689 -0.14702175 -0.16375364 -0.17113528 -453.03211 0 293700 -453.03211 -453.03211 -0.00061442046 -9.3488005e-05 -0.00055217369 -0.0011975997 -453.03211 0 293800 -453.03211 -453.03211 1.1131939e-05 3.7859532e-05 1.4756434e-05 -1.9220149e-05 -453.03211 0 293900 -453.03211 -453.03211 5.6759386e-08 5.9152276e-08 -2.2751368e-07 3.3863956e-07 -453.03211 0 294000 -453.03211 -453.03211 -9.4131949e-08 -4.1643136e-08 -9.8986597e-08 -1.4176611e-07 -453.03211 0 294054 -453.03211 -453.03211 -7.3475323e-09 -1.4256454e-09 6.6496201e-10 -2.1281913e-08 -453.03211 0 Loop time of 0.569275 on 1 procs for 767 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 = -453.031798477 -453.032113212 -453.032113212 Force two-norm initial, final = 0.284604 4.58325e-11 Force max component initial, final = 0.21863 2.26071e-11 Final line search alpha, max atom move = 1 2.26071e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47648 | 0.47648 | 0.47648 | 0.0 | 83.70 Neigh | 0.018193 | 0.018193 | 0.018193 | 0.0 | 3.20 Comm | 0.018369 | 0.018369 | 0.018369 | 0.0 | 3.23 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.11 Other | | 0.05547 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 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 : 294054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294054 -453.0452 -453.0452 -276.19854 -506.22835 -187.52788 -134.83938 -453.0452 0 294100 -453.04599 -453.04599 -0.33905105 -1.8616752 -2.4864268 3.3309488 -453.04599 0 294200 -453.046 -453.046 -6.1868244 -5.9530253 -6.7449594 -5.8624884 -453.046 0 294300 -453.04601 -453.04601 -0.16299395 0.13616917 -0.54876764 -0.076383366 -453.04601 0 294400 -453.04601 -453.04601 -0.64704412 -0.47305592 -0.43588104 -1.0321954 -453.04601 0 294500 -453.04601 -453.04601 0.052892433 0.007125245 0.1080308 0.043521249 -453.04601 0 294600 -453.04601 -453.04601 0.0033617201 0.0013480927 0.0041600032 0.0045770645 -453.04601 0 294693 -453.04601 -453.04601 -0.00073553373 -0.00070624949 -0.00064908568 -0.00085126601 -453.04601 0 Loop time of 0.509312 on 1 procs for 639 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 = -453.045197552 -453.046008517 -453.046008517 Force two-norm initial, final = 0.603301 1.63948e-06 Force max component initial, final = 0.537759 9.04092e-07 Final line search alpha, max atom move = 1 9.04092e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40083 | 0.40083 | 0.40083 | 0.0 | 78.70 Neigh | 0.043679 | 0.043679 | 0.043679 | 0.0 | 8.58 Comm | 0.017311 | 0.017311 | 0.017311 | 0.0 | 3.40 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.11 Other | | 0.0468 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 112 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 : 294693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294693 -453.0675 -453.0675 -6.5323922 -60.678334 -121.46288 162.54404 -453.0675 0 294700 -453.0679 -453.0679 -8.0591008 -2.3047647 -0.23073908 -21.641799 -453.0679 0 294800 -453.06803 -453.06803 -11.565779 -34.409931 -53.792229 53.504823 -453.06803 0 294900 -453.06804 -453.06804 -0.10013231 -11.933155 -0.56782913 12.200587 -453.06804 0 295000 -453.06805 -453.06805 24.480046 20.464089 13.711949 39.2641 -453.06805 0 295100 -453.06805 -453.06805 -14.110515 -7.8025723 -12.851846 -21.677129 -453.06805 0 295200 -453.06805 -453.06805 0.30076111 0.14952222 -0.22550626 0.97826736 -453.06805 0 295300 -453.06805 -453.06805 2.9590328 4.5433071 1.9990628 2.3347285 -453.06805 0 295400 -453.06805 -453.06805 0.23285942 0.67130267 -1.0197538 1.0470294 -453.06805 0 295500 -453.06806 -453.06806 -0.032178968 -0.015106117 -0.054578667 -0.026852121 -453.06806 0 295600 -453.06806 -453.06806 -0.010888711 -0.0061342496 -0.017576719 -0.0089551646 -453.06806 0 295700 -453.06806 -453.06806 -0.0050137956 -0.0025063763 -0.00863048 -0.0039045306 -453.06806 0 295800 -453.06806 -453.06806 -0.00074999462 -0.0045072559 0.0068803504 -0.0046230784 -453.06806 0 295900 -453.06806 -453.06806 -0.00088505107 -0.00088047567 -0.0012233982 -0.00055127936 -453.06806 0 296000 -453.06806 -453.06806 -0.00069382143 -0.0012231674 -0.0008172969 -4.0999991e-05 -453.06806 0 296082 -453.06806 -453.06806 -0.00011650979 6.7495218e-06 -0.00024343706 -0.00011284184 -453.06806 0 Loop time of 1.13688 on 1 procs for 1389 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 = -453.067503148 -453.068055372 -453.068055372 Force two-norm initial, final = 0.243951 2.91388e-07 Force max component initial, final = 0.172642 2.58597e-07 Final line search alpha, max atom move = 1 2.58597e-07 Iterations, force evaluations = 1389 2778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89858 | 0.89858 | 0.89858 | 0.0 | 79.04 Neigh | 0.091062 | 0.091062 | 0.091062 | 0.0 | 8.01 Comm | 0.038878 | 0.038878 | 0.038878 | 0.0 | 3.42 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.12 Other | | 0.1068 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 220 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296082 -453.09239 -453.09239 25.760703 66.635384 -154.9871 165.63383 -453.09239 0 296100 -453.09273 -453.09273 -7.4434014 -5.2138945 -4.3099316 -12.806378 -453.09273 0 296200 -453.09276 -453.09276 0.64844206 0.092564603 0.027098039 1.8256635 -453.09276 0 296300 -453.09277 -453.09277 0.38765183 0.40136485 0.37469793 0.3868927 -453.09277 0 296400 -453.09277 -453.09277 -1.3889964 -2.5003588 0.45039038 -2.1170209 -453.09277 0 296500 -453.09277 -453.09277 -0.10836552 -0.098919878 -0.26814503 0.041968355 -453.09277 0 296600 -453.09277 -453.09277 0.020263824 0.025872285 0.016972966 0.017946223 -453.09277 0 296700 -453.09277 -453.09277 0.010731809 0.023977535 -0.0024784676 0.010696361 -453.09277 0 296790 -453.09277 -453.09277 0.00077149763 0.00096468201 0.0008642907 0.00048552018 -453.09277 0 Loop time of 0.557082 on 1 procs for 708 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 = -453.092390608 -453.092768286 -453.092768286 Force two-norm initial, final = 0.26534 1.62301e-06 Force max component initial, final = 0.175927 1.02459e-06 Final line search alpha, max atom move = 1 1.02459e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44361 | 0.44361 | 0.44361 | 0.0 | 79.63 Neigh | 0.042133 | 0.042133 | 0.042133 | 0.0 | 7.56 Comm | 0.018821 | 0.018821 | 0.018821 | 0.0 | 3.38 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.11 Other | | 0.05175 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 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 : 296790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296790 -453.11564 -453.11564 -301.4033 -131.62214 -172.19959 -600.38815 -453.11564 0 296800 -453.1175 -453.1175 65.077936 91.138042 -10.957959 115.05372 -453.1175 0 296900 -453.11918 -453.11918 -24.552984 -48.493842 -43.409023 18.243912 -453.11918 0 297000 -453.11927 -453.11927 -10.894956 -3.7874594 -7.6817599 -21.21565 -453.11927 0 297100 -453.1194 -453.1194 17.434507 14.084767 -2.599826 40.818579 -453.1194 0 297200 -453.11942 -453.11942 1.269384 -0.24792396 -0.65714662 4.7132226 -453.11942 0 297300 -453.11942 -453.11942 -0.1785816 -0.51156962 -0.48058055 0.45640536 -453.11942 0 297400 -453.11943 -453.11943 -1.035505 -0.15018174 0.089752981 -3.0460861 -453.11943 0 297500 -453.11943 -453.11943 7.9610242 10.578055 6.9648001 6.340218 -453.11943 0 297600 -453.11943 -453.11943 -1.6501963 -1.5078991 -1.3712746 -2.0714152 -453.11943 0 297700 -453.11943 -453.11943 0.088505291 1.7868 3.2452069 -4.766491 -453.11943 0 297800 -453.11943 -453.11943 -0.47986789 -0.68554254 -0.63041472 -0.1236464 -453.11943 0 297900 -453.11943 -453.11943 -3.9722532 -4.0544941 -3.6684222 -4.1938433 -453.11943 0 298000 -453.11943 -453.11943 0.20419928 0.54123868 0.90820352 -0.83684436 -453.11943 0 298100 -453.11943 -453.11943 -0.5599377 -0.79685892 -0.18668506 -0.69626913 -453.11943 0 298200 -453.11943 -453.11943 0.4564869 -0.57213361 2.3862717 -0.44467741 -453.11943 0 298300 -453.11943 -453.11943 -0.0029529345 -0.0031230544 0.0043214204 -0.010057169 -453.11943 0 298400 -453.11943 -453.11943 -0.0035683495 -0.0032653599 -0.0022735986 -0.00516609 -453.11943 0 298417 -453.11943 -453.11943 0.00029790683 0.00031577671 0.00023158686 0.00034635692 -453.11943 0 Loop time of 1.3471 on 1 procs for 1627 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 = -453.115643993 -453.119431044 -453.119431044 Force two-norm initial, final = 0.695465 9.17501e-07 Force max component initial, final = 0.637708 3.67967e-07 Final line search alpha, max atom move = 1 3.67967e-07 Iterations, force evaluations = 1627 3254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99133 | 0.99133 | 0.99133 | 0.0 | 73.59 Neigh | 0.19046 | 0.19046 | 0.19046 | 0.0 | 14.14 Comm | 0.049169 | 0.049169 | 0.049169 | 0.0 | 3.65 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.03 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.11 Other | | 0.1144 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 512 Dangerous builds = 383 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298417 -453.14607 -453.14607 -336.43527 -61.013571 -209.20498 -739.08726 -453.14607 0 298500 -453.14825 -453.14825 -33.766484 -54.566034 -45.65908 -1.0743379 -453.14825 0 298600 -453.14844 -453.14844 -0.47423894 6.7962017 8.265488 -16.484406 -453.14844 0 298700 -453.14846 -453.14846 -4.2568603 -12.581513 -14.337156 14.148088 -453.14846 0 298800 -453.14849 -453.14849 0.039265527 -0.25640024 -0.21649575 0.59069257 -453.14849 0 298900 -453.14849 -453.14849 -8.1855277 -2.4872985 -13.518979 -8.5503053 -453.14849 0 299000 -453.14849 -453.14849 2.3556555 1.6498483 2.8345637 2.5825545 -453.14849 0 299100 -453.14849 -453.14849 -0.068985843 0.094633984 -0.18210045 -0.11949107 -453.14849 0 299200 -453.14849 -453.14849 0.033261471 0.034934067 0.035074859 0.029775486 -453.14849 0 299300 -453.14849 -453.14849 0.004768877 0.011403694 0.0040741777 -0.0011712404 -453.14849 0 299400 -453.14849 -453.14849 0.00023700163 3.3921553e-06 0.00055711516 0.00015049759 -453.14849 0 299500 -453.14849 -453.14849 -0.0003081577 -0.00028567149 -0.0002756556 -0.00036314601 -453.14849 0 299600 -453.14849 -453.14849 -2.6735521e-08 -2.4608436e-07 -1.0599026e-07 2.7186805e-07 -453.14849 0 299700 -453.14849 -453.14849 -2.2425581e-08 -1.4124356e-08 -2.491489e-08 -2.8237498e-08 -453.14849 0 299730 -453.14849 -453.14849 -1.0718527e-09 5.708334e-10 -6.6409277e-10 -3.1222987e-09 -453.14849 0 Loop time of 1.06795 on 1 procs for 1313 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 = -453.146074111 -453.148488646 -453.148488646 Force two-norm initial, final = 0.828462 4.76346e-12 Force max component initial, final = 0.784861 3.31658e-12 Final line search alpha, max atom move = 1 3.31658e-12 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79453 | 0.79453 | 0.79453 | 0.0 | 74.40 Neigh | 0.14188 | 0.14188 | 0.14188 | 0.0 | 13.28 Comm | 0.038359 | 0.038359 | 0.038359 | 0.0 | 3.59 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.11 Other | | 0.09177 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 368 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299730 -453.16753 -453.16753 6.9298979 197.68788 -137.39358 -39.504601 -453.16753 0 299800 -453.16764 -453.16764 -0.63076554 -1.4951213 -1.453705 1.0565296 -453.16764 0 299900 -453.16764 -453.16764 -2.0480171 -3.2442726 -4.4627541 1.5629756 -453.16764 0 300000 -453.16764 -453.16764 -0.035477902 -0.0092496237 -0.30735275 0.21016867 -453.16764 0 300100 -453.16764 -453.16764 0.054410951 0.14222444 -0.10099115 0.12199956 -453.16764 0 300200 -453.16764 -453.16764 0.017244865 0.04557126 -0.014917225 0.021080559 -453.16764 0 300300 -453.16764 -453.16764 0.0093619149 0.017745109 0.0017969662 0.00854367 -453.16764 0 300384 -453.16764 -453.16764 0.0054060942 0.00079042206 0.0058092609 0.0096185996 -453.16764 0 Loop time of 0.521957 on 1 procs for 654 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 = -453.167529058 -453.167639878 -453.167639878 Force two-norm initial, final = 0.260834 1.30834e-05 Force max component initial, final = 0.209887 1.02127e-05 Final line search alpha, max atom move = 1 1.02127e-05 Iterations, force evaluations = 654 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42089 | 0.42089 | 0.42089 | 0.0 | 80.64 Neigh | 0.032701 | 0.032701 | 0.032701 | 0.0 | 6.26 Comm | 0.017512 | 0.017512 | 0.017512 | 0.0 | 3.36 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.12 Other | | 0.05009 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 84 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 : 300384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300384 -453.17007 -453.17007 206.9313 352.02856 -88.42891 357.19424 -453.17007 0 300400 -453.17059 -453.17059 30.62208 0.74276253 -41.173596 132.29707 -453.17059 0 300500 -453.17169 -453.17169 222.77715 206.83109 203.86419 257.63617 -453.17169 0 300600 -453.17188 -453.17188 -1.6165079 3.6434479 4.3026393 -12.795611 -453.17188 0 300700 -453.17194 -453.17194 2.7676448 7.0533079 7.8218043 -6.5721776 -453.17194 0 300800 -453.17194 -453.17194 7.7622358 6.287964 6.0149548 10.983789 -453.17194 0 300900 -453.17194 -453.17194 -2.0606381 -1.2463547 -1.0973244 -3.8382352 -453.17194 0 301000 -453.17194 -453.17194 -5.0863175 -7.1359474 -4.9370785 -3.1859268 -453.17194 0 301100 -453.17194 -453.17194 0.47398483 0.30566411 0.28071497 0.83557541 -453.17194 0 301200 -453.17194 -453.17194 0.42249814 0.19746624 0.2638874 0.80614078 -453.17194 0 301300 -453.17194 -453.17194 -0.020492592 0.085593642 0.10480802 -0.25187944 -453.17194 0 301400 -453.17194 -453.17194 0.892206 0.9089271 0.92736826 0.84032263 -453.17194 0 301500 -453.17194 -453.17194 -1.5375412 -1.0555996 -0.8458041 -2.71122 -453.17194 0 301600 -453.17195 -453.17195 -1.1323914 -1.0786214 -1.1033507 -1.215202 -453.17195 0 301700 -453.17195 -453.17195 -4.3282144 -5.4622222 -6.013187 -1.509234 -453.17195 0 301800 -453.17195 -453.17195 1.4041868 0.32022343 0.12348578 3.7688511 -453.17195 0 301900 -453.17197 -453.17197 0.99042531 -19.212979 -22.576131 44.760386 -453.17197 0 302000 -453.172 -453.172 -6.7007777 1.4704743 -14.099885 -7.4729227 -453.172 0 302100 -453.17201 -453.17201 3.4441211 -0.84330447 3.7648918 7.4107759 -453.17201 0 302200 -453.17201 -453.17201 -0.28807061 1.4520885 -1.518398 -0.7979024 -453.17201 0 302300 -453.17201 -453.17201 0.052286615 -0.02118274 0.015031817 0.16301077 -453.17201 0 302400 -453.17201 -453.17201 0.003627456 -0.036134979 0.017658122 0.029359226 -453.17201 0 302500 -453.17201 -453.17201 0.016652338 0.015650556 0.015632213 0.018674243 -453.17201 0 302600 -453.17201 -453.17201 0.00013122492 0.00019037217 0.00017388685 2.9415743e-05 -453.17201 0 302700 -453.17201 -453.17201 -4.6283363e-07 -1.5780408e-07 -5.1445404e-07 -7.1624275e-07 -453.17201 0 302727 -453.17201 -453.17201 -2.8034187e-07 3.8513025e-08 -4.0036247e-07 -4.7917616e-07 -453.17201 0 Loop time of 1.93238 on 1 procs for 2343 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 = -453.170072273 -453.172006278 -453.172006278 Force two-norm initial, final = 0.543153 6.74645e-10 Force max component initial, final = 0.379236 5.08475e-10 Final line search alpha, max atom move = 1 5.08475e-10 Iterations, force evaluations = 2343 4707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4519 | 1.4519 | 1.4519 | 0.0 | 75.13 Neigh | 0.23956 | 0.23956 | 0.23956 | 0.0 | 12.40 Comm | 0.069619 | 0.069619 | 0.069619 | 0.0 | 3.60 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.02 Modify | 0.0020678 | 0.0020678 | 0.0020678 | 0.0 | 0.11 Other | | 0.1689 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 642 Dangerous builds = 474 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302727 -453.16509 -453.16509 -431.98004 -69.086659 -146.41357 -1080.4399 -453.16509 0 302800 -453.168 -453.168 38.288143 57.06616 59.431881 -1.6336124 -453.168 0 302900 -453.16852 -453.16852 -32.431377 -4.5036041 -28.950628 -63.8399 -453.16852 0 303000 -453.16866 -453.16866 2.9070229 20.687563 29.518802 -41.485296 -453.16866 0 303100 -453.16872 -453.16872 3.1112683 4.2514016 4.0823123 1.000091 -453.16872 0 303200 -453.16872 -453.16872 -1.8828963 -0.9534724 -3.3378639 -1.3573527 -453.16872 0 303300 -453.16872 -453.16872 -0.39604497 -0.64493212 -0.17256278 -0.37064 -453.16872 0 303400 -453.16872 -453.16872 6.127905 8.7900881 7.0222324 2.5713944 -453.16872 0 303500 -453.16872 -453.16872 -1.2225305 -3.2439963 -2.3615996 1.9380043 -453.16872 0 303600 -453.16873 -453.16873 -0.026010529 -0.022653009 -0.059670666 0.0042920876 -453.16873 0 303626 -453.16873 -453.16873 0.02291199 -0.00027774991 0.087495033 -0.018481312 -453.16873 0 Loop time of 0.840747 on 1 procs for 899 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 = -453.165087101 -453.168726088 -453.168726088 Force two-norm initial, final = 1.16613 9.52875e-05 Force max component initial, final = 1.14763 9.28875e-05 Final line search alpha, max atom move = 1 9.28875e-05 Iterations, force evaluations = 899 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56048 | 0.56048 | 0.56048 | 0.0 | 66.66 Neigh | 0.18093 | 0.18093 | 0.18093 | 0.0 | 21.52 Comm | 0.033032 | 0.033032 | 0.033032 | 0.0 | 3.93 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.10 Other | | 0.06534 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 482 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303626 -453.14377 -453.14377 108.13401 248.11666 17.821283 58.464092 -453.14377 0 303700 -453.14434 -453.14434 -6.3673446 -3.2417503 -2.3482534 -13.51203 -453.14434 0 303800 -453.14434 -453.14434 -0.91004876 -0.55475407 2.8684578 -5.04385 -453.14434 0 303900 -453.14435 -453.14435 -0.23946311 -0.30888485 -0.20597573 -0.20352875 -453.14435 0 304000 -453.14435 -453.14435 0.051154221 0.20771972 0.1699207 -0.22417776 -453.14435 0 304100 -453.14435 -453.14435 0.54560267 -0.40064267 0.58723175 1.4502189 -453.14435 0 304200 -453.14435 -453.14435 -0.00048147729 0.0022268013 -0.0023029937 -0.0013682395 -453.14435 0 304300 -453.14435 -453.14435 -9.6873163e-05 0.00017639267 -0.00034125935 -0.00012575281 -453.14435 0 304400 -453.14435 -453.14435 -3.3221809e-07 -5.512441e-06 2.4821373e-06 2.0336494e-06 -453.14435 0 304446 -453.14435 -453.14435 -1.6169464e-07 -1.8281503e-07 -2.9739177e-07 -4.8771323e-09 -453.14435 0 Loop time of 0.612903 on 1 procs for 820 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 = -453.143769815 -453.144347036 -453.144347036 Force two-norm initial, final = 0.293624 5.67648e-10 Force max component initial, final = 0.263462 3.15822e-10 Final line search alpha, max atom move = 1 3.15822e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49308 | 0.49308 | 0.49308 | 0.0 | 80.45 Neigh | 0.042268 | 0.042268 | 0.042268 | 0.0 | 6.90 Comm | 0.020557 | 0.020557 | 0.020557 | 0.0 | 3.35 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.11 Other | | 0.0562 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 118 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 : 304446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304446 -453.09722 -453.09722 345.32247 387.98204 210.3964 437.58897 -453.09722 0 304500 -453.09919 -453.09919 13.852692 11.562633 16.289116 13.706327 -453.09919 0 304600 -453.09926 -453.09926 1.4672741 0.041677175 -0.50045701 4.8606022 -453.09926 0 304700 -453.09927 -453.09927 -0.38519711 0.38619043 -0.025040675 -1.5167411 -453.09927 0 304800 -453.09927 -453.09927 -1.2913106 -1.1817785 -2.4980162 -0.19413692 -453.09927 0 304900 -453.09927 -453.09927 2.0766391 0.68859538 1.3136059 4.2277161 -453.09927 0 305000 -453.09927 -453.09927 -1.1319477 -0.90317561 -0.58649397 -1.9061736 -453.09927 0 305100 -453.09927 -453.09927 0.045725117 -0.033486923 0.35819906 -0.18753679 -453.09927 0 305200 -453.09927 -453.09927 0.010093575 0.0070399693 0.029480354 -0.0062395982 -453.09927 0 305242 -453.09927 -453.09927 0.0023691753 0.0040111114 0.0041294202 -0.0010330059 -453.09927 0 Loop time of 0.650282 on 1 procs for 796 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 = -453.097215261 -453.099269666 -453.099269666 Force two-norm initial, final = 0.68729 8.63728e-06 Force max component initial, final = 0.464679 4.38596e-06 Final line search alpha, max atom move = 1 4.38596e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47555 | 0.47555 | 0.47555 | 0.0 | 73.13 Neigh | 0.095965 | 0.095965 | 0.095965 | 0.0 | 14.76 Comm | 0.023671 | 0.023671 | 0.023671 | 0.0 | 3.64 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.10 Other | | 0.05432 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 252 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305242 -453.03752 -453.03752 411.49753 326.98365 253.8056 653.70332 -453.03752 0 305300 -453.0405 -453.0405 0.46361394 -4.1598999 -4.7841647 10.334906 -453.0405 0 305400 -453.04057 -453.04057 14.600427 14.48398 13.534754 15.782546 -453.04057 0 305500 -453.0406 -453.0406 0.53480938 -0.95812985 -1.3676696 3.9302276 -453.0406 0 305600 -453.04061 -453.04061 0.67109145 0.45263421 0.60088843 0.9597517 -453.04061 0 305700 -453.04061 -453.04061 0.22085636 -0.83250786 0.30503076 1.1900462 -453.04061 0 305800 -453.04061 -453.04061 -0.069580417 -0.18963643 0.085436848 -0.10454167 -453.04061 0 305900 -453.04061 -453.04061 0.014142433 0.010930723 0.0069179771 0.024578598 -453.04061 0 306000 -453.04061 -453.04061 0.00074020865 -0.0020254857 0.0027269546 0.001519157 -453.04061 0 306100 -453.04061 -453.04061 0.00036396146 -0.0020900435 -0.0002802565 0.0034621843 -453.04061 0 306178 -453.04061 -453.04061 0.00011422142 -1.7992813e-05 0.00021181574 0.00014884133 -453.04061 0 Loop time of 0.819124 on 1 procs for 936 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 = -453.0375222 -453.040607449 -453.040607449 Force two-norm initial, final = 0.854563 2.89252e-07 Force max component initial, final = 0.694306 2.25017e-07 Final line search alpha, max atom move = 1 2.25017e-07 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57306 | 0.57306 | 0.57306 | 0.0 | 69.96 Neigh | 0.14729 | 0.14729 | 0.14729 | 0.0 | 17.98 Comm | 0.031049 | 0.031049 | 0.031049 | 0.0 | 3.79 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.10 Other | | 0.06676 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 378 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306178 -452.96085 -452.96085 351.21579 109.05589 199.33216 745.25933 -452.96085 0 306200 -452.96415 -452.96415 20.222321 1.5480781 -2.6600885 61.778974 -452.96415 0 306300 -452.96453 -452.96453 10.693733 20.486427 21.169365 -9.5745936 -452.96453 0 306400 -452.96456 -452.96456 0.41878132 0.088390164 -1.6705572 2.8385111 -452.96456 0 306500 -452.96456 -452.96456 -1.8397539 -0.32436363 -2.3697968 -2.8251011 -452.96456 0 306600 -452.96456 -452.96456 0.5323698 0.48890401 0.024607629 1.0835977 -452.96456 0 306700 -452.96456 -452.96456 -0.055281136 0.0409128 -0.029584149 -0.17717206 -452.96456 0 306800 -452.96456 -452.96456 -3.9762108e-05 0.00054472033 -0.00020774717 -0.00045625948 -452.96456 0 306900 -452.96456 -452.96456 -5.1650225e-05 -5.015152e-05 -5.0785624e-05 -5.4013531e-05 -452.96456 0 307000 -452.96456 -452.96456 1.1658285e-06 1.5366363e-06 7.4505651e-07 1.2157925e-06 -452.96456 0 307100 -452.96456 -452.96456 2.0429289e-08 7.8899726e-08 3.4321905e-08 -5.1933764e-08 -452.96456 0 307186 -452.96456 -452.96456 2.3151784e-09 4.1982441e-09 1.7263833e-09 1.020908e-09 -452.96456 0 Loop time of 0.836384 on 1 procs for 1008 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 = -452.960849889 -452.964564096 -452.964564096 Force two-norm initial, final = 0.862739 7.90739e-12 Force max component initial, final = 0.791712 4.46186e-12 Final line search alpha, max atom move = 1 4.46186e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63003 | 0.63003 | 0.63003 | 0.0 | 75.33 Neigh | 0.10081 | 0.10081 | 0.10081 | 0.0 | 12.05 Comm | 0.030439 | 0.030439 | 0.030439 | 0.0 | 3.64 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.11 Other | | 0.07404 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 270 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307186 -452.874 -452.874 425.08417 102.25548 294.76459 878.23244 -452.874 0 307200 -452.87803 -452.87803 -6.3510467 -25.884003 -22.878216 29.709079 -452.87803 0 307300 -452.87879 -452.87879 -2.1028698 -6.0439797 -6.9163907 6.6517611 -452.87879 0 307400 -452.87892 -452.87892 -2.4149454 -2.6451229 -2.6237802 -1.9759331 -452.87892 0 307500 -452.87892 -452.87892 -0.57298682 -0.69018544 -0.8782122 -0.15056281 -452.87892 0 307600 -452.87892 -452.87892 -0.098441459 0.87133113 -0.66729627 -0.49935924 -452.87892 0 307700 -452.87892 -452.87892 -0.031233687 0.0099977078 0.087256318 -0.19095509 -452.87892 0 307800 -452.87892 -452.87892 0.038854219 0.071177514 0.043860821 0.0015243212 -452.87892 0 307900 -452.87892 -452.87892 -1.7082151e-05 -0.00032707183 -0.0001033083 0.00037913368 -452.87892 0 308000 -452.87892 -452.87892 -1.0820661e-06 -4.6887788e-06 4.1559007e-06 -2.7133201e-06 -452.87892 0 308100 -452.87892 -452.87892 -5.8356279e-08 -2.2184634e-08 -3.6078735e-08 -1.1680547e-07 -452.87892 0 308200 -452.87892 -452.87892 -1.6881871e-08 -1.3116906e-08 -1.8413625e-08 -1.9115082e-08 -452.87892 0 308249 -452.87892 -452.87892 1.4579015e-09 1.8968854e-09 2.5366406e-09 -5.9821378e-11 -452.87892 0 Loop time of 0.89173 on 1 procs for 1063 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 = -452.874004508 -452.878924949 -452.878924949 Force two-norm initial, final = 1.02567 4.02732e-12 Force max component initial, final = 0.933165 2.69575e-12 Final line search alpha, max atom move = 1 2.69575e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67411 | 0.67411 | 0.67411 | 0.0 | 75.60 Neigh | 0.10583 | 0.10583 | 0.10583 | 0.0 | 11.87 Comm | 0.031878 | 0.031878 | 0.031878 | 0.0 | 3.57 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.11 Other | | 0.07872 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 274 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308249 -452.78851 -452.78851 593.75937 221.99868 499.90347 1059.376 -452.78851 0 308300 -452.79546 -452.79546 9.5450744 24.946305 26.537018 -22.848099 -452.79546 0 308400 -452.79639 -452.79639 -14.512148 -17.497645 -9.2572303 -16.781571 -452.79639 0 308500 -452.79644 -452.79644 -19.44025 -23.909228 -27.403203 -7.0083201 -452.79644 0 308600 -452.79645 -452.79645 -12.167528 -14.642535 -15.093379 -6.7666713 -452.79645 0 308700 -452.79646 -452.79646 -9.3214599 -8.2494065 -8.830358 -10.884615 -452.79646 0 308800 -452.79647 -452.79647 -0.82536863 -0.71306671 -0.97255645 -0.79048272 -452.79647 0 308900 -452.79647 -452.79647 0.19698057 0.20138886 0.043677679 0.34587518 -452.79647 0 309000 -452.79647 -452.79647 -0.06166599 -0.063198093 -0.067210786 -0.054589091 -452.79647 0 309100 -452.79647 -452.79647 -0.00072140968 0.010153438 -0.017712986 0.0053953194 -452.79647 0 309200 -452.79647 -452.79647 -0.00089949591 0.0034078542 -0.011248498 0.0051421563 -452.79647 0 309300 -452.79647 -452.79647 0.0028482208 0.004070387 0.010421873 -0.0059475972 -452.79647 0 309320 -452.79647 -452.79647 -0.01322217 -0.019120743 0.018224443 -0.038770209 -452.79647 0 Loop time of 0.971442 on 1 procs for 1071 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 = -452.788508253 -452.796472011 -452.796472011 Force two-norm initial, final = 1.30096 5.23322e-05 Force max component initial, final = 1.12596 4.11961e-05 Final line search alpha, max atom move = 1 4.11961e-05 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69643 | 0.69643 | 0.69643 | 0.0 | 71.69 Neigh | 0.15394 | 0.15394 | 0.15394 | 0.0 | 15.85 Comm | 0.03615 | 0.03615 | 0.03615 | 0.0 | 3.72 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.11 Other | | 0.08367 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 376 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309320 -452.72755 -452.72755 456.39774 375.01737 283.65157 710.52427 -452.72755 0 309400 -452.73259 -452.73259 -35.521799 -13.614574 -67.002603 -25.948221 -452.73259 0 309500 -452.73278 -452.73278 -7.3901169 -8.9009337 -9.0738916 -4.1955253 -452.73278 0 309600 -452.7328 -452.7328 3.5469193 4.7632688 5.1614176 0.71607142 -452.7328 0 309700 -452.73282 -452.73282 1.7900261 -0.17820487 -0.27814811 5.8264312 -452.73282 0 309800 -452.73283 -452.73283 2.4250063 0.19218252 0.022566344 7.0602701 -452.73283 0 309900 -452.73284 -452.73284 3.9124692 2.6028651 2.6563419 6.4782005 -452.73284 0 310000 -452.73285 -452.73285 0.88199419 2.1961211 2.2641414 -1.81428 -452.73285 0 310100 -452.73286 -452.73286 -1.2873836 0.28113056 0.30290959 -4.4461911 -452.73286 0 310200 -452.73286 -452.73286 -3.8332859 -3.064918 -3.0060176 -5.428922 -452.73286 0 310300 -452.73288 -452.73288 -0.018962248 -0.0057038144 -0.024541372 -0.026641558 -452.73288 0 310400 -452.73288 -452.73288 0.062451637 -0.0028218415 0.5098038 -0.31962705 -452.73288 0 310500 -452.73288 -452.73288 -0.029642625 -0.01171784 -0.036091571 -0.041118466 -452.73288 0 310600 -452.73288 -452.73288 -0.034747543 -0.042286234 -0.032426209 -0.029530187 -452.73288 0 310639 -452.73288 -452.73288 0.02392835 0.031115508 0.024057984 0.016611559 -452.73288 0 Loop time of 1.2991 on 1 procs for 1319 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.727549666 -452.73287701 -452.73287701 Force two-norm initial, final = 0.9392 5.54057e-05 Force max component initial, final = 0.755611 3.31005e-05 Final line search alpha, max atom move = 1 3.31005e-05 Iterations, force evaluations = 1319 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84992 | 0.84992 | 0.84992 | 0.0 | 65.42 Neigh | 0.29369 | 0.29369 | 0.29369 | 0.0 | 22.61 Comm | 0.052582 | 0.052582 | 0.052582 | 0.0 | 4.05 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.10 Other | | 0.1014 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 742 Dangerous builds = 549 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310639 -452.6689 -452.6689 231.10714 97.67431 168.51483 427.13227 -452.6689 0 310700 -452.67074 -452.67074 5.4245462 -3.8707676 -6.8152785 26.959685 -452.67074 0 310800 -452.67079 -452.67079 -6.474367 -8.9172954 -5.8773776 -4.628428 -452.67079 0 310900 -452.6708 -452.6708 -0.55960349 -0.52618828 1.0986998 -2.251322 -452.6708 0 311000 -452.67081 -452.67081 -5.0702042 -4.6527311 -4.5311248 -6.0267569 -452.67081 0 311100 -452.67081 -452.67081 5.3170221 6.9104083 1.6626475 7.3780104 -452.67081 0 311200 -452.67081 -452.67081 -0.061541169 -1.0367646 0.29092395 0.56121716 -452.67081 0 311300 -452.67081 -452.67081 0.56377475 1.108366 -0.03247808 0.61543635 -452.67081 0 311400 -452.67081 -452.67081 -0.0026150957 -0.0064171736 0.0041194773 -0.0055475909 -452.67081 0 311500 -452.67081 -452.67081 0.0027988271 -0.00083474353 0.015693313 -0.0064620884 -452.67081 0 311600 -452.67081 -452.67081 0.0027632571 0.0021920247 0.002948374 0.0031493726 -452.67081 0 311700 -452.67081 -452.67081 0.00020307111 -0.00091433443 0.0011150566 0.00040849118 -452.67081 0 311800 -452.67081 -452.67081 5.4650991e-08 1.7035833e-08 -2.375432e-07 3.8446034e-07 -452.67081 0 Loop time of 0.963898 on 1 procs for 1161 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 = -452.668902735 -452.670812119 -452.670812119 Force two-norm initial, final = 0.531956 2.64164e-09 Force max component initial, final = 0.454378 7.08691e-10 Final line search alpha, max atom move = 1 7.08691e-10 Iterations, force evaluations = 1161 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73862 | 0.73862 | 0.73862 | 0.0 | 76.63 Neigh | 0.10194 | 0.10194 | 0.10194 | 0.0 | 10.58 Comm | 0.03414 | 0.03414 | 0.03414 | 0.0 | 3.54 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.11 Other | | 0.08793 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 254 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311800 -452.6108 -452.6108 136.64291 -42.145176 -28.973394 481.0473 -452.6108 0 311900 -452.61225 -452.61225 6.0159427 1.3973245 2.8330559 13.817448 -452.61225 0 312000 -452.61228 -452.61228 -0.90300182 1.2754346 3.6500359 -7.6344759 -452.61228 0 312100 -452.61228 -452.61228 -0.12584938 -0.40770206 -0.57305739 0.60321132 -452.61228 0 312200 -452.61228 -452.61228 -1.1418912 0.7043601 -2.1606254 -1.9694084 -452.61228 0 312300 -452.61228 -452.61228 -0.20944461 -0.27718388 -0.21624151 -0.13490842 -452.61228 0 312400 -452.61228 -452.61228 0.038586476 0.038014212 0.00056433136 0.077180886 -452.61228 0 312500 -452.61228 -452.61228 0.05221971 0.1154276 0.04884514 -0.0076136088 -452.61228 0 312600 -452.61228 -452.61228 0.0055257403 0.0083067515 -0.0047099958 0.012980465 -452.61228 0 312680 -452.61228 -452.61228 0.0046572661 0.0066340054 0.010940779 -0.0036029865 -452.61228 0 Loop time of 0.729186 on 1 procs for 880 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 = -452.610796331 -452.612284235 -452.612284235 Force two-norm initial, final = 0.535157 1.5209e-05 Force max component initial, final = 0.511803 1.16422e-05 Final line search alpha, max atom move = 1 1.16422e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55027 | 0.55027 | 0.55027 | 0.0 | 75.46 Neigh | 0.086776 | 0.086776 | 0.086776 | 0.0 | 11.90 Comm | 0.026224 | 0.026224 | 0.026224 | 0.0 | 3.60 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.11 Other | | 0.06499 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 214 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312680 -452.5626 -452.5626 -17.751661 -136.3162 -227.69692 310.75813 -452.5626 0 312700 -452.56311 -452.56311 1.3556149 43.214631 8.3903354 -47.538122 -452.56311 0 312800 -452.56316 -452.56316 0.1374791 -1.8747196 -2.6727435 4.9599004 -452.56316 0 312900 -452.56317 -452.56317 -0.52472682 -0.67402909 -0.26130811 -0.63884325 -452.56317 0 313000 -452.56317 -452.56317 0.79217842 0.8938894 0.71500938 0.76763648 -452.56317 0 313100 -452.56317 -452.56317 -0.19688698 -0.013617709 -0.25793347 -0.31910976 -452.56317 0 313200 -452.56317 -452.56317 -0.00078217538 0.0099910372 -0.01475719 0.0024196263 -452.56317 0 313300 -452.56317 -452.56317 -0.00035003531 -0.00035130654 -0.0004926257 -0.00020617368 -452.56317 0 313400 -452.56317 -452.56317 -4.7030283e-05 -4.9412382e-05 -4.26739e-05 -4.9004566e-05 -452.56317 0 313500 -452.56317 -452.56317 3.9111001e-07 3.8456841e-07 3.9310796e-07 3.9565365e-07 -452.56317 0 313600 -452.56317 -452.56317 -1.1056364e-08 1.4399814e-08 -7.8513931e-08 3.0945024e-08 -452.56317 0 313700 -452.56317 -452.56317 -5.4293981e-08 -7.383644e-08 -6.2868588e-08 -2.6176916e-08 -452.56317 0 313800 -452.56317 -452.56317 -1.3113476e-08 -1.7557232e-08 -1.1197603e-08 -1.0585594e-08 -452.56317 0 313834 -452.56317 -452.56317 -1.9053719e-09 -8.2228376e-09 1.2266669e-09 1.2800549e-09 -452.56317 0 Loop time of 0.923618 on 1 procs for 1154 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.562599797 -452.563172108 -452.563172108 Force two-norm initial, final = 0.443992 1.26541e-11 Force max component initial, final = 0.330664 8.75029e-12 Final line search alpha, max atom move = 1 8.75029e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74591 | 0.74591 | 0.74591 | 0.0 | 80.76 Neigh | 0.054998 | 0.054998 | 0.054998 | 0.0 | 5.95 Comm | 0.031413 | 0.031413 | 0.031413 | 0.0 | 3.40 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.11 Other | | 0.09003 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313834 -452.52427 -452.52427 66.237223 -22.947689 -68.887894 290.54725 -452.52427 0 313900 -452.52471 -452.52471 -7.788719 -1.0602126 6.8195364 -29.125481 -452.52471 0 314000 -452.52473 -452.52473 0.76975107 5.4394238 -0.6595877 -2.4705828 -452.52473 0 314100 -452.52473 -452.52473 -0.19290984 0.062836102 -0.21720814 -0.42435749 -452.52473 0 314200 -452.52473 -452.52473 0.030652547 0.050909263 -0.011324689 0.052373066 -452.52473 0 314300 -452.52473 -452.52473 -0.013010663 -0.015260643 -0.0027120857 -0.021059261 -452.52473 0 314400 -452.52473 -452.52473 -0.0011224591 0.001205548 -0.0026583106 -0.0019146146 -452.52473 0 314447 -452.52473 -452.52473 -0.0021937517 -0.0023885495 -0.00071399192 -0.0034787138 -452.52473 0 Loop time of 0.513586 on 1 procs for 613 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 = -452.524267779 -452.524726236 -452.524726236 Force two-norm initial, final = 0.329246 4.59293e-06 Force max component initial, final = 0.309163 3.70115e-06 Final line search alpha, max atom move = 1 3.70115e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39945 | 0.39945 | 0.39945 | 0.0 | 77.78 Neigh | 0.047359 | 0.047359 | 0.047359 | 0.0 | 9.22 Comm | 0.01786 | 0.01786 | 0.01786 | 0.0 | 3.48 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.11 Other | | 0.04823 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 122 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314447 -452.4962 -452.4962 123.79169 135.9386 -13.643549 249.08002 -452.4962 0 314500 -452.49652 -452.49652 -3.6911745 -6.4098383 -1.8809427 -2.7827424 -452.49652 0 314600 -452.49654 -452.49654 -0.54606694 -0.56109156 -0.64778846 -0.42932079 -452.49654 0 314700 -452.49654 -452.49654 -0.015845465 -0.026923146 -0.041672776 0.021059528 -452.49654 0 314800 -452.49654 -452.49654 0.0032684166 -0.50493714 0.17198813 0.34275426 -452.49654 0 314900 -452.49654 -452.49654 0.0045956054 0.011446535 0.001186863 0.001153418 -452.49654 0 315000 -452.49654 -452.49654 0.0023047133 0.0032411378 0.0024245984 0.0012484037 -452.49654 0 315010 -452.49654 -452.49654 0.003506425 0.010728635 -0.0013489492 0.0011395888 -452.49654 0 Loop time of 0.421951 on 1 procs for 563 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 = -452.496195845 -452.496535892 -452.496535892 Force two-norm initial, final = 0.310535 1.20566e-05 Force max component initial, final = 0.265052 1.14166e-05 Final line search alpha, max atom move = 1 1.14166e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33933 | 0.33933 | 0.33933 | 0.0 | 80.42 Neigh | 0.028572 | 0.028572 | 0.028572 | 0.0 | 6.77 Comm | 0.014238 | 0.014238 | 0.014238 | 0.0 | 3.37 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.12 Other | | 0.0392 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315010 -452.48496 -452.48496 313.11558 643.75253 3.9390141 291.6552 -452.48496 0 315100 -452.48552 -452.48552 -29.418954 -21.972639 -55.865944 -10.41828 -452.48552 0 315200 -452.48553 -452.48553 0.20913188 0.34822073 0.38834664 -0.10917175 -452.48553 0 315300 -452.48553 -452.48553 0.6658382 -0.38686582 1.4101089 0.97427149 -452.48553 0 315400 -452.48553 -452.48553 -0.053330264 -0.11834686 0.0084430201 -0.05008695 -452.48553 0 315500 -452.48553 -452.48553 -0.005295453 -0.0021176301 -0.0096954547 -0.0040732743 -452.48553 0 315600 -452.48553 -452.48553 -0.0028208634 -0.0039693963 -0.0011276594 -0.0033655345 -452.48553 0 315700 -452.48553 -452.48553 -0.00094198132 -0.00061015299 -0.0016194286 -0.00059636243 -452.48553 0 315702 -452.48553 -452.48553 -0.00049001166 -7.7713785e-05 -0.00085933987 -0.00053298132 -452.48553 0 Loop time of 0.543818 on 1 procs for 692 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 = -452.484956003 -452.485532328 -452.485532328 Force two-norm initial, final = 0.756822 1.0962e-06 Force max component initial, final = 0.685086 9.14908e-07 Final line search alpha, max atom move = 1 9.14908e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44059 | 0.44059 | 0.44059 | 0.0 | 81.02 Neigh | 0.032007 | 0.032007 | 0.032007 | 0.0 | 5.89 Comm | 0.018087 | 0.018087 | 0.018087 | 0.0 | 3.33 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.13 Other | | 0.05233 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 85 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 : 315702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315702 -452.48578 -452.48578 38.836922 102.37093 -9.3586115 23.498452 -452.48578 0 315800 -452.48578 -452.48578 -0.0091834488 -0.016320879 0.05521094 -0.066440407 -452.48578 0 315900 -452.48578 -452.48578 -0.042502828 0.11067484 -0.16378326 -0.074400063 -452.48578 0 315983 -452.48578 -452.48578 0.059075764 0.084110885 0.026537529 0.066578879 -452.48578 0 Loop time of 0.199441 on 1 procs for 281 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 = -452.48577538 -452.485781602 -452.485781602 Force two-norm initial, final = 0.112438 0.000119558 Force max component initial, final = 0.108962 8.95217e-05 Final line search alpha, max atom move = 1 8.95217e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17133 | 0.17133 | 0.17133 | 0.0 | 85.91 Neigh | 0.0016501 | 0.0016501 | 0.0016501 | 0.0 | 0.83 Comm | 0.0061929 | 0.0061929 | 0.0061929 | 0.0 | 3.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.12 Other | | 0.01999 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 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 : 315983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315983 -452.49807 -452.49807 -344.29136 -695.21911 -22.197275 -315.45768 -452.49807 0 316000 -452.49869 -452.49869 20.870756 -6.1712257 -6.8565505 75.640043 -452.49869 0 316100 -452.4988 -452.4988 -3.2202701 -3.2573794 -4.5506199 -1.8528108 -452.4988 0 316200 -452.4988 -452.4988 3.0792119 1.2264139 0.89378624 7.1174357 -452.4988 0 316300 -452.4988 -452.4988 -0.043044655 0.10741961 0.52228818 -0.75884175 -452.4988 0 316400 -452.4988 -452.4988 0.011581244 -0.055853115 0.065120736 0.02547611 -452.4988 0 316500 -452.4988 -452.4988 0.00096803051 0.0016726394 -0.00090892478 0.0021403769 -452.4988 0 316600 -452.4988 -452.4988 4.7644016e-05 -4.5116689e-05 9.9238221e-05 8.8810516e-05 -452.4988 0 316602 -452.4988 -452.4988 0.00074105119 3.3647987e-05 7.1315282e-05 0.0021181903 -452.4988 0 Loop time of 0.529399 on 1 procs for 619 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.498071256 -452.498801861 -452.498801861 Force two-norm initial, final = 0.818115 2.26838e-06 Force max component initial, final = 0.739992 2.25416e-06 Final line search alpha, max atom move = 1 2.25416e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38767 | 0.38767 | 0.38767 | 0.0 | 73.23 Neigh | 0.074716 | 0.074716 | 0.074716 | 0.0 | 14.11 Comm | 0.019696 | 0.019696 | 0.019696 | 0.0 | 3.72 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.11 Other | | 0.04662 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15525 ave 15525 max 15525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15525 Ave neighs/atom = 133.836 Neighbor list builds = 190 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316602 -452.52772 -452.52772 -116.55088 -101.07908 -2.1482616 -246.4253 -452.52772 0 316700 -452.52805 -452.52805 6.7061377 3.9419962 4.1652443 12.011173 -452.52805 0 316800 -452.52805 -452.52805 2.4887664 3.5200653 3.9808754 -0.034641404 -452.52805 0 316900 -452.52805 -452.52805 -0.10996365 0.02500425 -0.20875729 -0.14613791 -452.52805 0 317000 -452.52805 -452.52805 0.01540731 0.04359441 -0.0061598914 0.0087874113 -452.52805 0 317100 -452.52805 -452.52805 0.01504244 0.0059225402 0.017905642 0.021299137 -452.52805 0 317200 -452.52805 -452.52805 0.0040522763 0.0037374356 -0.009244367 0.01766376 -452.52805 0 317247 -452.52805 -452.52805 -0.0072405387 -0.011053917 -0.0093370734 -0.0013306259 -452.52805 0 Loop time of 0.517397 on 1 procs for 645 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.527716289 -452.52805318 -452.52805318 Force two-norm initial, final = 0.292098 1.65041e-05 Force max component initial, final = 0.262246 1.17632e-05 Final line search alpha, max atom move = 1 1.17632e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39422 | 0.39422 | 0.39422 | 0.0 | 76.19 Neigh | 0.056422 | 0.056422 | 0.056422 | 0.0 | 10.90 Comm | 0.01869 | 0.01869 | 0.01869 | 0.0 | 3.61 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.12 Other | | 0.04731 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15530 ave 15530 max 15530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15530 Ave neighs/atom = 133.879 Neighbor list builds = 144 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317247 -452.56674 -452.56674 -59.69261 48.751702 59.401909 -287.23144 -452.56674 0 317300 -452.56718 -452.56718 16.268664 14.897734 14.387898 19.52036 -452.56718 0 317400 -452.56721 -452.56721 10.021957 18.652441 7.9990667 3.4143647 -452.56721 0 317500 -452.56721 -452.56721 1.1895054 0.60019389 1.4995316 1.4687908 -452.56721 0 317600 -452.56721 -452.56721 0.45170335 0.23475967 1.0620335 0.058316888 -452.56721 0 317700 -452.56721 -452.56721 0.38491984 0.43294538 0.26971439 0.45209975 -452.56721 0 317800 -452.56721 -452.56721 0.019155708 0.049545849 0.0055708897 0.0023503861 -452.56721 0 317900 -452.56721 -452.56721 0.0033644013 0.0054338118 0.002779396 0.0018799962 -452.56721 0 317982 -452.56721 -452.56721 -0.00070329757 -0.0024330873 -0.0071058705 0.0074290651 -452.56721 0 Loop time of 0.618096 on 1 procs for 735 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 = -452.56674498 -452.567213093 -452.567213093 Force two-norm initial, final = 0.326664 1.13066e-05 Force max component initial, final = 0.30565 7.90643e-06 Final line search alpha, max atom move = 1 7.90643e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46584 | 0.46584 | 0.46584 | 0.0 | 75.37 Neigh | 0.07252 | 0.07252 | 0.07252 | 0.0 | 11.73 Comm | 0.022408 | 0.022408 | 0.022408 | 0.0 | 3.63 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.12 Other | | 0.05649 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 174 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317982 -452.6163 -452.6163 35.702065 168.99489 235.94984 -297.83854 -452.6163 0 318000 -452.61677 -452.61677 -29.670273 -39.103805 5.0133778 -54.920393 -452.61677 0 318100 -452.61686 -452.61686 1.2765718 5.4685333 9.0451247 -10.683943 -452.61686 0 318200 -452.61686 -452.61686 -1.3702115 -0.92979635 -1.9606137 -1.2202243 -452.61686 0 318300 -452.61686 -452.61686 0.27445289 0.13384686 0.35779414 0.33171767 -452.61686 0 318400 -452.61686 -452.61686 -0.05418189 -0.022884902 -0.073043169 -0.066617598 -452.61686 0 318500 -452.61686 -452.61686 0.0012564965 0.0070110609 -0.0065723018 0.0033307304 -452.61686 0 318543 -452.61686 -452.61686 -0.0044394659 -0.0013817504 -0.0068141197 -0.0051225275 -452.61686 0 Loop time of 0.487644 on 1 procs for 561 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.616299692 -452.616862461 -452.616862461 Force two-norm initial, final = 0.450475 9.87305e-06 Force max component initial, final = 0.31692 7.24952e-06 Final line search alpha, max atom move = 1 7.24952e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36293 | 0.36293 | 0.36293 | 0.0 | 74.42 Neigh | 0.061589 | 0.061589 | 0.061589 | 0.0 | 12.63 Comm | 0.017841 | 0.017841 | 0.017841 | 0.0 | 3.66 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.11 Other | | 0.04462 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 156 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318543 -452.67444 -452.67444 -236.59697 -33.957321 -144.77903 -531.05457 -452.67444 0 318600 -452.67606 -452.67606 10.573938 13.812177 14.617259 3.2923786 -452.67606 0 318700 -452.67615 -452.67615 0.82065825 0.93125273 5.0785524 -3.5478303 -452.67615 0 318800 -452.67616 -452.67616 0.53823458 1.2736405 0.58479274 -0.24372951 -452.67616 0 318900 -452.67616 -452.67616 -0.11796366 0.310921 -0.1889932 -0.47581878 -452.67616 0 319000 -452.67616 -452.67616 0.19138873 0.40251539 -0.07927695 0.25092773 -452.67616 0 319100 -452.67616 -452.67616 -0.036340258 0.22763312 -0.080129708 -0.25652419 -452.67616 0 319200 -452.67616 -452.67616 -0.27553104 -0.061125159 -0.60695364 -0.15851433 -452.67616 0 319259 -452.67616 -452.67616 -0.00080173224 -0.0018414612 -0.0039906302 0.0034268947 -452.67616 0 Loop time of 0.636552 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.674437741 -452.676157765 -452.676157765 Force two-norm initial, final = 0.607458 9.64139e-06 Force max component initial, final = 0.565069 4.24564e-06 Final line search alpha, max atom move = 1 4.24564e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45231 | 0.45231 | 0.45231 | 0.0 | 71.06 Neigh | 0.10398 | 0.10398 | 0.10398 | 0.0 | 16.33 Comm | 0.024187 | 0.024187 | 0.024187 | 0.0 | 3.80 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.11 Other | | 0.05522 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 264 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319259 -452.73529 -452.73529 -102.70098 111.34931 -115.8939 -303.55834 -452.73529 0 319300 -452.7367 -452.7367 -42.840445 -81.866956 -10.262601 -36.391778 -452.7367 0 319400 -452.73676 -452.73676 -4.8138795 -14.397472 9.4907508 -9.5349174 -452.73676 0 319500 -452.73677 -452.73677 -19.829672 -23.213151 -43.228392 6.952528 -452.73677 0 319600 -452.73677 -452.73677 1.9995098 1.2431871 0.47062578 4.2847166 -452.73677 0 319700 -452.73677 -452.73677 0.25603481 0.6973064 0.23754886 -0.16675083 -452.73677 0 319800 -452.73677 -452.73677 0.047284778 -0.41499473 0.34574387 0.21110519 -452.73677 0 319900 -452.73677 -452.73677 -0.006911825 -0.0082391157 -0.0017981516 -0.010698208 -452.73677 0 320000 -452.73677 -452.73677 0.02119411 0.017210183 0.018261943 0.028110204 -452.73677 0 320100 -452.73677 -452.73677 0.00022450285 0.0001668798 -7.6156376e-05 0.00058278512 -452.73677 0 320200 -452.73677 -452.73677 0.00013850624 0.00024778691 -0.00010169808 0.00026942988 -452.73677 0 320300 -452.73677 -452.73677 9.3922213e-06 4.4581917e-07 9.2953751e-06 1.843547e-05 -452.73677 0 320400 -452.73677 -452.73677 5.0505195e-08 -1.5690664e-07 -8.9139285e-07 1.1998151e-06 -452.73677 0 320500 -452.73677 -452.73677 -5.6082882e-09 -1.0584694e-08 6.9101859e-10 -6.9311891e-09 -452.73677 0 320527 -452.73677 -452.73677 -1.2926979e-08 -8.3174987e-09 -6.5484089e-09 -2.3915029e-08 -452.73677 0 Loop time of 1.02568 on 1 procs for 1268 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 = -452.735293595 -452.736772347 -452.736772347 Force two-norm initial, final = 0.396716 2.81481e-11 Force max component initial, final = 0.322953 2.54463e-11 Final line search alpha, max atom move = 1 2.54463e-11 Iterations, force evaluations = 1268 2559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79867 | 0.79867 | 0.79867 | 0.0 | 77.87 Neigh | 0.093556 | 0.093556 | 0.093556 | 0.0 | 9.12 Comm | 0.036258 | 0.036258 | 0.036258 | 0.0 | 3.54 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.12 Other | | 0.09577 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 248 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320527 -452.7994 -452.7994 -800.91654 -654.80236 -212.97808 -1534.9692 -452.7994 0 320600 -452.81014 -452.81014 -68.293577 -70.299728 -70.6727 -63.908302 -452.81014 0 320700 -452.81144 -452.81144 -130.71431 -6.9335305 -228.04759 -157.1618 -452.81144 0 320800 -452.81175 -452.81175 -17.330963 -10.89569 -9.4371965 -31.660002 -452.81175 0 320900 -452.81181 -452.81181 1.9422146 3.0376825 1.3727602 1.416201 -452.81181 0 321000 -452.81181 -452.81181 -1.1372583 -0.79923162 -0.8363195 -1.7762238 -452.81181 0 321100 -452.81181 -452.81181 -6.3971271 -1.911847 -16.004208 -1.2753261 -452.81181 0 321200 -452.81181 -452.81181 0.11024407 0.21794875 0.061837169 0.05094629 -452.81181 0 321300 -452.81181 -452.81181 0.0024352051 0.0012459596 0.0052086725 0.00085098325 -452.81181 0 321328 -452.81181 -452.81181 -0.0017964911 -0.00065427968 -0.0053876894 0.00065249577 -452.81181 0 Loop time of 0.807688 on 1 procs for 801 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 = -452.799396788 -452.811811088 -452.811811088 Force two-norm initial, final = 1.81492 6.10647e-06 Force max component initial, final = 1.6329 5.72512e-06 Final line search alpha, max atom move = 1 5.72512e-06 Iterations, force evaluations = 801 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51741 | 0.51741 | 0.51741 | 0.0 | 64.06 Neigh | 0.19033 | 0.19033 | 0.19033 | 0.0 | 23.56 Comm | 0.033476 | 0.033476 | 0.033476 | 0.0 | 4.14 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.09 Other | | 0.06556 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 498 Dangerous builds = 420 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321328 -452.90574 -452.90574 -595.98203 -252.27128 -485.37437 -1050.3004 -452.90574 0 321400 -452.91198 -452.91198 -39.877094 -46.912086 -1.8922896 -70.826906 -452.91198 0 321500 -452.91233 -452.91233 1.5485734 2.0089517 4.1756377 -1.538869 -452.91233 0 321600 -452.91234 -452.91234 -2.8847094 -4.1930853 -4.3859804 -0.075062582 -452.91234 0 321700 -452.91234 -452.91234 -0.70803643 -1.0707255 0.057907068 -1.1112909 -452.91234 0 321800 -452.91234 -452.91234 2.3522806 -1.8893138 6.6649113 2.2812443 -452.91234 0 321900 -452.91234 -452.91234 0.11683072 0.17172497 0.29030402 -0.11153684 -452.91234 0 322000 -452.91234 -452.91234 -0.38225082 -0.41814862 -0.8560584 0.12745457 -452.91234 0 322100 -452.91234 -452.91234 0.02321618 0.026123511 0.014522155 0.029002872 -452.91234 0 322143 -452.91234 -452.91234 -0.00047859848 -0.0023262245 0.00029733772 0.00059309132 -452.91234 0 Loop time of 0.706662 on 1 procs for 815 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 = -452.905735765 -452.912342182 -452.912342182 Force two-norm initial, final = 1.29106 2.90193e-06 Force max component initial, final = 1.11659 2.47142e-06 Final line search alpha, max atom move = 1 2.47142e-06 Iterations, force evaluations = 815 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50294 | 0.50294 | 0.50294 | 0.0 | 71.17 Neigh | 0.11461 | 0.11461 | 0.11461 | 0.0 | 16.22 Comm | 0.026972 | 0.026972 | 0.026972 | 0.0 | 3.82 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.11 Other | | 0.06126 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 300 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322143 -453.0105 -453.0105 -361.39028 -45.186438 -275.09892 -763.88548 -453.0105 0 322200 -453.01474 -453.01474 -42.382631 -65.640053 86.58053 -148.08837 -453.01474 0 322300 -453.01486 -453.01486 20.476664 35.759967 33.834441 -8.1644141 -453.01486 0 322400 -453.0149 -453.0149 -0.045335216 0.14535443 0.13686816 -0.41822823 -453.0149 0 322500 -453.0149 -453.0149 -0.11833006 -0.016564276 -0.045004082 -0.29342183 -453.0149 0 322600 -453.0149 -453.0149 -0.16820953 0.16204888 -0.076852001 -0.58982546 -453.0149 0 322700 -453.0149 -453.0149 0.017118085 0.016112923 0.032404374 0.0028369571 -453.0149 0 322800 -453.0149 -453.0149 0.010855695 0.0013066607 0.0110359 0.020224525 -453.0149 0 322900 -453.0149 -453.0149 0.00081607092 0.00022364485 0.0016292366 0.00059533129 -453.0149 0 323000 -453.0149 -453.0149 2.9064438e-05 -0.00016709525 0.00018056543 7.3723135e-05 -453.0149 0 323034 -453.0149 -453.0149 9.8035675e-06 7.0703412e-06 8.2088795e-06 1.4131482e-05 -453.0149 0 Loop time of 0.756122 on 1 procs for 891 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 = -453.010498939 -453.014897365 -453.014897365 Force two-norm initial, final = 0.899408 2.34319e-08 Force max component initial, final = 0.81179 1.50209e-08 Final line search alpha, max atom move = 1 1.50209e-08 Iterations, force evaluations = 891 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55192 | 0.55192 | 0.55192 | 0.0 | 72.99 Neigh | 0.1069 | 0.1069 | 0.1069 | 0.0 | 14.14 Comm | 0.028548 | 0.028548 | 0.028548 | 0.0 | 3.78 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.11 Other | | 0.06773 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 275 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323034 -453.10626 -453.10626 -225.02784 18.421287 -181.47951 -512.02529 -453.10626 0 323100 -453.10922 -453.10922 -58.653412 -58.091301 -31.094451 -86.774485 -453.10922 0 323200 -453.10935 -453.10935 0.17668316 -0.80243652 -0.56187657 1.8943626 -453.10935 0 323300 -453.10935 -453.10935 0.73203065 0.69750079 0.91317203 0.58541914 -453.10935 0 323400 -453.10936 -453.10936 -1.2254176 -2.9933555 0.67284587 -1.355743 -453.10936 0 323500 -453.10936 -453.10936 -0.61539322 -1.1520941 -0.1853511 -0.50873444 -453.10936 0 323600 -453.10936 -453.10936 -0.041071498 -0.044275515 -0.061904936 -0.017034043 -453.10936 0 323700 -453.10936 -453.10936 -0.028210577 -0.019090706 -0.051130542 -0.014410484 -453.10936 0 323750 -453.10936 -453.10936 -0.014457646 -0.015969336 -0.014700429 -0.012703173 -453.10936 0 Loop time of 0.61486 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 = -453.106263862 -453.109355763 -453.109355763 Force two-norm initial, final = 0.617394 2.81456e-05 Force max component initial, final = 0.544008 1.69598e-05 Final line search alpha, max atom move = 1 1.69598e-05 Iterations, force evaluations = 716 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43558 | 0.43558 | 0.43558 | 0.0 | 70.84 Neigh | 0.10228 | 0.10228 | 0.10228 | 0.0 | 16.64 Comm | 0.023603 | 0.023603 | 0.023603 | 0.0 | 3.84 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.11 Other | | 0.05256 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 272 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323750 -453.18842 -453.18842 -123.7223 -34.469023 -222.50377 -114.1941 -453.18842 0 323800 -453.19033 -453.19033 -4.6763846 -0.75367141 -5.4869421 -7.7885404 -453.19033 0 323900 -453.19036 -453.19036 3.9890479 8.5241333 2.8196447 0.62336572 -453.19036 0 324000 -453.19037 -453.19037 8.4456791 4.9346213 3.8523389 16.550077 -453.19037 0 324100 -453.19038 -453.19038 8.3628517 7.695475 7.6138483 9.779232 -453.19038 0 324200 -453.19038 -453.19038 -3.1448186 -2.5549925 -3.5406464 -3.338817 -453.19038 0 324300 -453.19038 -453.19038 -0.47605791 -1.028605 -0.95768324 0.55811455 -453.19038 0 324400 -453.19038 -453.19038 -0.05729287 -0.04432629 -0.097297576 -0.030254744 -453.19038 0 324500 -453.19038 -453.19038 0.076495729 0.076604962 0.049860948 0.10302128 -453.19038 0 324600 -453.19038 -453.19038 0.043899328 0.0057895055 0.060567475 0.065341002 -453.19038 0 324700 -453.19038 -453.19038 0.034006064 0.054140402 -0.023875096 0.071752885 -453.19038 0 324800 -453.19038 -453.19038 0.017119357 0.034274342 0.012527247 0.0045564837 -453.19038 0 324893 -453.19038 -453.19038 -0.014620165 0.0025128246 -0.018945372 -0.027427949 -453.19038 0 Loop time of 0.943153 on 1 procs for 1143 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 = -453.188415499 -453.1903806 -453.1903806 Force two-norm initial, final = 0.328645 3.78888e-05 Force max component initial, final = 0.236363 2.91357e-05 Final line search alpha, max atom move = 1 2.91357e-05 Iterations, force evaluations = 1143 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73644 | 0.73644 | 0.73644 | 0.0 | 78.08 Neigh | 0.080441 | 0.080441 | 0.080441 | 0.0 | 8.53 Comm | 0.033427 | 0.033427 | 0.033427 | 0.0 | 3.54 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.12 Other | | 0.0915 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 205 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324893 -453.26354 -453.26354 -191.51209 -169.07268 -192.89875 -212.56484 -453.26354 0 324900 -453.26507 -453.26507 -51.26768 1.114671 -22.662949 -132.25476 -453.26507 0 325000 -453.26554 -453.26554 0.82450923 -3.0420974 -1.1914055 6.7070306 -453.26554 0 325100 -453.2656 -453.2656 0.14604621 -7.9668303 -1.3195935 9.7245624 -453.2656 0 325200 -453.26561 -453.26561 0.91526866 1.267976 1.3297508 0.1480791 -453.26561 0 325300 -453.26562 -453.26562 -4.2713953 -2.0011963 -1.1076483 -9.7053413 -453.26562 0 325400 -453.26563 -453.26563 0.21228135 1.383093 0.16728134 -0.91353027 -453.26563 0 325500 -453.26563 -453.26563 -7.3222987 -6.9975043 -8.3192519 -6.65014 -453.26563 0 325600 -453.26563 -453.26563 0.034037851 0.027695703 0.037448368 0.036969482 -453.26563 0 325700 -453.26563 -453.26563 -0.0024027302 0.0040953655 -0.0060958806 -0.0052076755 -453.26563 0 325800 -453.26563 -453.26563 -0.0002357818 -0.0001792157 -0.0063695146 0.0058413849 -453.26563 0 325900 -453.26563 -453.26563 0.0012422656 0.00067553833 0.0012578063 0.0017934522 -453.26563 0 326000 -453.26563 -453.26563 1.1132386e-07 -0.00027858991 0.00026612972 1.2794166e-05 -453.26563 0 326084 -453.26563 -453.26563 2.7644674e-08 1.2942415e-07 -6.7580809e-08 2.1090679e-08 -453.26563 0 Loop time of 1.02537 on 1 procs for 1191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.263535292 -453.265628649 -453.265628649 Force two-norm initial, final = 0.396874 6.25945e-10 Force max component initial, final = 0.225777 1.77715e-10 Final line search alpha, max atom move = 1 1.77715e-10 Iterations, force evaluations = 1191 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74831 | 0.74831 | 0.74831 | 0.0 | 72.98 Neigh | 0.14372 | 0.14372 | 0.14372 | 0.0 | 14.02 Comm | 0.03881 | 0.03881 | 0.03881 | 0.0 | 3.78 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.11 Other | | 0.09318 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 364 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326084 -453.3167 -453.3167 -404.29407 -370.81944 -29.373472 -812.68929 -453.3167 0 326100 -453.31867 -453.31867 -251.0509 -117.63126 -52.487015 -583.03442 -453.31867 0 326200 -453.31951 -453.31951 -3.9823571 -5.3122305 -5.5309032 -1.1039375 -453.31951 0 326300 -453.31956 -453.31956 0.75423354 -2.0281484 -3.8334251 8.1242741 -453.31956 0 326400 -453.31957 -453.31957 -1.4013579 -1.4602189 0.26616817 -3.010023 -453.31957 0 326500 -453.31957 -453.31957 0.29605002 -0.34127379 0.30586254 0.9235613 -453.31957 0 326600 -453.31957 -453.31957 3.9868197 5.5631475 4.9406915 1.45662 -453.31957 0 326700 -453.31957 -453.31957 -0.81168914 0.2599748 -1.1212889 -1.5737533 -453.31957 0 326800 -453.31957 -453.31957 -0.061055842 -0.057662489 -0.071422444 -0.054082594 -453.31957 0 326900 -453.31957 -453.31957 -0.0056043149 -0.0036225297 -0.0060694319 -0.0071209831 -453.31957 0 326965 -453.31957 -453.31957 0.0004869375 0.00068496757 0.00030307962 0.00047276532 -453.31957 0 Loop time of 0.771113 on 1 procs for 881 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 = -453.316703186 -453.319568237 -453.319568237 Force two-norm initial, final = 0.964971 9.43302e-07 Force max component initial, final = 0.863128 7.27354e-07 Final line search alpha, max atom move = 1 7.27354e-07 Iterations, force evaluations = 881 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55196 | 0.55196 | 0.55196 | 0.0 | 71.58 Neigh | 0.12032 | 0.12032 | 0.12032 | 0.0 | 15.60 Comm | 0.029571 | 0.029571 | 0.029571 | 0.0 | 3.83 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.10 Other | | 0.06827 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 300 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326965 -453.34609 -453.34609 -168.64061 -255.24087 59.577419 -310.25837 -453.34609 0 327000 -453.34657 -453.34657 5.1892874 14.559274 3.994279 -2.9856905 -453.34657 0 327100 -453.34661 -453.34661 3.3208038 11.699698 -0.14506426 -1.5922222 -453.34661 0 327200 -453.34662 -453.34662 4.1222805 4.7767473 4.7178255 2.8722688 -453.34662 0 327300 -453.34662 -453.34662 -0.55101643 -0.59212796 -0.46260435 -0.59831698 -453.34662 0 327400 -453.34662 -453.34662 0.075884801 -0.041407759 0.13625829 0.13280387 -453.34662 0 327500 -453.34662 -453.34662 0.068224031 0.13712478 -0.089195888 0.1567432 -453.34662 0 327600 -453.34662 -453.34662 0.007249216 0.007735334 0.017816507 -0.0038041928 -453.34662 0 327700 -453.34662 -453.34662 0.0043121387 0.0017466518 0.0050014068 0.0061883576 -453.34662 0 327800 -453.34662 -453.34662 0.00016413647 0.00014691913 0.00016677063 0.00017871965 -453.34662 0 327900 -453.34662 -453.34662 1.9900335e-06 1.1102894e-05 4.5232678e-06 -9.6560611e-06 -453.34662 0 328000 -453.34662 -453.34662 2.9440206e-07 3.5619098e-07 2.2719378e-07 2.998214e-07 -453.34662 0 328015 -453.34662 -453.34662 -1.4691705e-06 -1.9691341e-06 -7.8382706e-07 -1.6545505e-06 -453.34662 0 Loop time of 0.834019 on 1 procs for 1050 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 = -453.346087836 -453.346620489 -453.346620489 Force two-norm initial, final = 0.439228 2.85948e-09 Force max component initial, final = 0.329449 2.09102e-09 Final line search alpha, max atom move = 1 2.09102e-09 Iterations, force evaluations = 1050 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64984 | 0.64984 | 0.64984 | 0.0 | 77.92 Neigh | 0.073822 | 0.073822 | 0.073822 | 0.0 | 8.85 Comm | 0.02978 | 0.02978 | 0.02978 | 0.0 | 3.57 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.12 Other | | 0.0794 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 192 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328015 -453.34854 -453.34854 -64.806097 -233.76299 121.89608 -82.551389 -453.34854 0 328100 -453.34862 -453.34862 -0.77599933 -1.3487472 -5.3832464 4.4039956 -453.34862 0 328200 -453.34862 -453.34862 -0.64717447 -0.37282497 -0.023867115 -1.5448313 -453.34862 0 328300 -453.34862 -453.34862 -0.0084364167 0.082060103 0.10113833 -0.20850769 -453.34862 0 328400 -453.34862 -453.34862 0.062042138 0.059769902 0.029458045 0.096898467 -453.34862 0 328500 -453.34862 -453.34862 0.033109066 -0.0059329741 0.070918833 0.03434134 -453.34862 0 328563 -453.34862 -453.34862 -0.032720873 -0.058843977 -0.0075239507 -0.031794693 -453.34862 0 Loop time of 0.435053 on 1 procs for 548 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 = -453.348539286 -453.348619515 -453.348619515 Force two-norm initial, final = 0.294292 9.1084e-05 Force max component initial, final = 0.248202 6.24891e-05 Final line search alpha, max atom move = 1 6.24891e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34702 | 0.34702 | 0.34702 | 0.0 | 79.76 Neigh | 0.028555 | 0.028555 | 0.028555 | 0.0 | 6.56 Comm | 0.015302 | 0.015302 | 0.015302 | 0.0 | 3.52 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.12 Other | | 0.04357 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 70 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 : 328563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328563 -453.32808 -453.32808 82.521408 -172.94563 195.57687 224.93299 -453.32808 0 328600 -453.32849 -453.32849 2.6616313 -7.0542827 -10.330529 25.369705 -453.32849 0 328700 -453.3286 -453.3286 3.9723761 5.9463869 6.4834586 -0.51271723 -453.3286 0 328800 -453.32861 -453.32861 -3.7291962 -4.6851228 -11.984403 5.4819374 -453.32861 0 328900 -453.32862 -453.32862 -2.4177618 -2.4767653 -1.2394279 -3.5370922 -453.32862 0 329000 -453.32862 -453.32862 0.23748796 1.1755442 1.4447973 -1.9078776 -453.32862 0 329100 -453.32863 -453.32863 -2.0955639 -3.7979935 0.27832379 -2.7670221 -453.32863 0 329200 -453.32863 -453.32863 0.10824349 0.15482687 -0.0072853706 0.17718898 -453.32863 0 329300 -453.32863 -453.32863 -0.0022062402 -0.0038339402 0.0078885188 -0.010673299 -453.32863 0 329335 -453.32863 -453.32863 0.0014034324 0.0031009868 0.0011109626 -1.6522277e-06 -453.32863 0 Loop time of 0.630005 on 1 procs for 772 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 = -453.328079219 -453.328626289 -453.328626289 Force two-norm initial, final = 0.369804 4.52031e-06 Force max component initial, final = 0.23882 3.29371e-06 Final line search alpha, max atom move = 1 3.29371e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45941 | 0.45941 | 0.45941 | 0.0 | 72.92 Neigh | 0.090405 | 0.090405 | 0.090405 | 0.0 | 14.35 Comm | 0.023799 | 0.023799 | 0.023799 | 0.0 | 3.78 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.11 Other | | 0.05555 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 236 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329335 -453.28886 -453.28886 91.715725 68.824846 44.471534 161.8508 -453.28886 0 329400 -453.28937 -453.28937 1.7087776 -1.323886 -5.5209741 11.971193 -453.28937 0 329500 -453.28941 -453.28941 -1.1074082 4.8640655 2.2022021 -10.388492 -453.28941 0 329600 -453.28943 -453.28943 -49.772428 -33.42034 -53.795976 -62.100969 -453.28943 0 329700 -453.28943 -453.28943 -0.086527687 -0.01505701 -0.082921955 -0.1616041 -453.28943 0 329800 -453.28943 -453.28943 0.0045891641 -0.001612465 0.007796316 0.0075836413 -453.28943 0 329900 -453.28943 -453.28943 0.0010982635 -0.00065656563 0.0032962525 0.0006551035 -453.28943 0 329988 -453.28943 -453.28943 0.00019492092 -0.0019532654 0.0024930261 4.5002072e-05 -453.28943 0 Loop time of 0.579226 on 1 procs for 653 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 = -453.28886055 -453.289432364 -453.289432364 Force two-norm initial, final = 0.219655 3.5425e-06 Force max component initial, final = 0.171858 2.64723e-06 Final line search alpha, max atom move = 1 2.64723e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41132 | 0.41132 | 0.41132 | 0.0 | 71.01 Neigh | 0.093648 | 0.093648 | 0.093648 | 0.0 | 16.17 Comm | 0.022407 | 0.022407 | 0.022407 | 0.0 | 3.87 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.11 Other | | 0.05114 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 226 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329988 -453.24759 -453.24759 65.843069 -117.3763 138.81106 176.09445 -453.24759 0 330000 -453.24806 -453.24806 4.9279234 -9.9588143 -22.420854 47.163438 -453.24806 0 330100 -453.24851 -453.24851 -11.138618 19.199816 -31.803178 -20.812493 -453.24851 0 330200 -453.24856 -453.24856 -9.1011408 -8.8320532 -8.4819507 -9.9894186 -453.24856 0 330300 -453.24858 -453.24858 4.5898196 3.2140417 2.9647482 7.5906689 -453.24858 0 330400 -453.2486 -453.2486 2.7531194 3.8848586 1.8359873 2.5385125 -453.2486 0 330500 -453.2486 -453.2486 -0.13246655 -1.1039225 -0.92146999 1.6279929 -453.2486 0 330600 -453.2486 -453.2486 0.10344664 0.35420717 -0.1044284 0.060561135 -453.2486 0 330700 -453.2486 -453.2486 -0.063458992 -0.051920434 -0.066231957 -0.072224585 -453.2486 0 330794 -453.2486 -453.2486 -0.030106525 -0.040575182 -0.024002359 -0.025742034 -453.2486 0 Loop time of 0.683478 on 1 procs for 806 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 = -453.247590663 -453.248601986 -453.248601986 Force two-norm initial, final = 0.284846 6.72883e-05 Force max component initial, final = 0.186984 4.30974e-05 Final line search alpha, max atom move = 1 4.30974e-05 Iterations, force evaluations = 806 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47266 | 0.47266 | 0.47266 | 0.0 | 69.16 Neigh | 0.12701 | 0.12701 | 0.12701 | 0.0 | 18.58 Comm | 0.02682 | 0.02682 | 0.02682 | 0.0 | 3.92 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.10 Other | | 0.05613 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 339 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330794 -453.19894 -453.19894 -15.608615 -79.749695 58.187321 -25.263473 -453.19894 0 330800 -453.19937 -453.19937 26.515449 22.24152 19.955841 37.348985 -453.19937 0 330900 -453.19945 -453.19945 4.8211683 10.680505 8.1248535 -4.3418538 -453.19945 0 331000 -453.19946 -453.19946 -0.18734124 0.65624695 2.546653 -3.7649237 -453.19946 0 331100 -453.19946 -453.19946 7.2298669 9.5327439 8.5919713 3.5648855 -453.19946 0 331200 -453.19947 -453.19947 2.9797411 -0.2933261 1.3938864 7.8386629 -453.19947 0 331300 -453.19947 -453.19947 2.5082164 0.7473103 4.8447132 1.9326257 -453.19947 0 331400 -453.19947 -453.19947 0.0018001072 -0.037846554 0.028364076 0.0148828 -453.19947 0 331500 -453.19947 -453.19947 0.0026312006 0.0017069326 0.0036467959 0.0025398732 -453.19947 0 331600 -453.19947 -453.19947 0.0015230789 0.0013128047 0.0022997881 0.00095664376 -453.19947 0 331692 -453.19947 -453.19947 -3.8580279e-07 -1.5921371e-05 -2.1405088e-05 3.616905e-05 -453.19947 0 Loop time of 0.703735 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.198939716 -453.199469972 -453.199469972 Force two-norm initial, final = 0.147993 4.79436e-08 Force max component initial, final = 0.0846883 3.84095e-08 Final line search alpha, max atom move = 1 3.84095e-08 Iterations, force evaluations = 898 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52665 | 0.52665 | 0.52665 | 0.0 | 74.84 Neigh | 0.088287 | 0.088287 | 0.088287 | 0.0 | 12.55 Comm | 0.025775 | 0.025775 | 0.025775 | 0.0 | 3.66 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.11 Other | | 0.0621 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 246 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331692 -453.14746 -453.14746 99.381438 3.0935073 99.019178 196.03163 -453.14746 0 331700 -453.1481 -453.1481 9.9108094 40.391816 -79.725337 69.065949 -453.1481 0 331800 -453.14824 -453.14824 4.3541584 2.342448 2.4051328 8.3148944 -453.14824 0 331900 -453.14824 -453.14824 -3.7615084 0.96046106 -3.2321501 -9.0128361 -453.14824 0 332000 -453.14825 -453.14825 -0.041650409 -0.82670354 -1.6440457 2.345798 -453.14825 0 332100 -453.14825 -453.14825 -1.1597233 -1.766433 -1.2046263 -0.50811061 -453.14825 0 332200 -453.14825 -453.14825 0.11108334 0.10603281 0.10369505 0.12352215 -453.14825 0 332300 -453.14825 -453.14825 -0.046950956 -0.023193905 -0.08130104 -0.036357922 -453.14825 0 332311 -453.14825 -453.14825 0.021488219 0.0304901 0.017012909 0.016961649 -453.14825 0 Loop time of 0.493787 on 1 procs for 619 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 = -453.147456301 -453.148248923 -453.148248923 Force two-norm initial, final = 0.263185 5.4771e-05 Force max component initial, final = 0.20817 3.23821e-05 Final line search alpha, max atom move = 1 3.23821e-05 Iterations, force evaluations = 619 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3549 | 0.3549 | 0.3549 | 0.0 | 71.87 Neigh | 0.077844 | 0.077844 | 0.077844 | 0.0 | 15.76 Comm | 0.018905 | 0.018905 | 0.018905 | 0.0 | 3.83 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.11 Other | | 0.04146 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 210 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332311 -453.09767 -453.09767 204.78518 145.34973 126.52008 342.48573 -453.09767 0 332400 -453.09875 -453.09875 -31.838614 -41.166796 -36.955453 -17.393592 -453.09875 0 332500 -453.09876 -453.09876 -0.8008061 -0.32159347 -0.022508338 -2.0583165 -453.09876 0 332600 -453.09876 -453.09876 2.6068298 2.4696964 2.5895482 2.7612449 -453.09876 0 332700 -453.09876 -453.09876 -0.18655056 -0.70566586 -0.2968307 0.44284489 -453.09876 0 332800 -453.09877 -453.09877 0.11518155 0.12193395 0.21786264 0.0057480511 -453.09877 0 332900 -453.09877 -453.09877 0.15553069 0.27666965 -0.051667688 0.24159012 -453.09877 0 333000 -453.09877 -453.09877 0.019136105 -0.043690048 0.030703549 0.070394814 -453.09877 0 333100 -453.09877 -453.09877 -0.00058958208 0.0049849549 -0.0023616168 -0.0043920843 -453.09877 0 333200 -453.09877 -453.09877 -0.00038217687 -0.00062235459 0.00071573761 -0.0012399136 -453.09877 0 333300 -453.09877 -453.09877 1.4680534e-05 -0.00045417528 0.0013031602 -0.00080494336 -453.09877 0 333400 -453.09877 -453.09877 0.0021153828 0.0020180956 0.0020396732 0.0022883794 -453.09877 0 333500 -453.09877 -453.09877 -5.5090364e-08 -2.4638285e-07 -2.6215831e-07 3.4327007e-07 -453.09877 0 333539 -453.09877 -453.09877 -9.2704156e-09 -1.6559957e-08 -2.8928664e-08 1.7677374e-08 -453.09877 0 Loop time of 0.972377 on 1 procs for 1228 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 = -453.097665626 -453.098765021 -453.098765021 Force two-norm initial, final = 0.438667 1.37181e-10 Force max component initial, final = 0.363716 3.07278e-11 Final line search alpha, max atom move = 1 3.07278e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75147 | 0.75147 | 0.75147 | 0.0 | 77.28 Neigh | 0.094104 | 0.094104 | 0.094104 | 0.0 | 9.68 Comm | 0.034542 | 0.034542 | 0.034542 | 0.0 | 3.55 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.12 Other | | 0.0909 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 238 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333539 -453.05837 -453.05837 365.28193 480.94459 164.11526 450.78595 -453.05837 0 333600 -453.05981 -453.05981 38.59085 18.666299 87.537391 9.5688597 -453.05981 0 333700 -453.05989 -453.05989 -10.076077 -8.7291593 -8.5042927 -12.99478 -453.05989 0 333800 -453.0599 -453.0599 -0.21945273 0.86924693 -1.0268656 -0.50073955 -453.0599 0 333900 -453.0599 -453.0599 0.2768004 0.20114214 0.33426461 0.29499446 -453.0599 0 334000 -453.0599 -453.0599 -0.019832718 -0.011613952 -0.00901233 -0.038871871 -453.0599 0 334100 -453.0599 -453.0599 0.0029432748 0.0025468529 0.002395155 0.0038878164 -453.0599 0 334154 -453.0599 -453.0599 0.0013244539 0.0019973634 0.001414088 0.00056191014 -453.0599 0 Loop time of 0.49197 on 1 procs for 615 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 = -453.058370417 -453.059895847 -453.059895847 Force two-norm initial, final = 0.736858 2.69133e-06 Force max component initial, final = 0.51082 2.1213e-06 Final line search alpha, max atom move = 1 2.1213e-06 Iterations, force evaluations = 615 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35996 | 0.35996 | 0.35996 | 0.0 | 73.17 Neigh | 0.070441 | 0.070441 | 0.070441 | 0.0 | 14.32 Comm | 0.018072 | 0.018072 | 0.018072 | 0.0 | 3.67 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.10 Other | | 0.04288 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 196 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334154 -453.02923 -453.02923 147.69464 84.617384 64.54835 293.91818 -453.02923 0 334200 -453.02974 -453.02974 9.4073345 14.369644 15.860055 -2.007696 -453.02974 0 334300 -453.02977 -453.02977 -74.596095 -46.378474 -59.081347 -118.32846 -453.02977 0 334400 -453.02978 -453.02978 -0.03501076 -0.63525635 0.99256739 -0.46234332 -453.02978 0 334500 -453.02978 -453.02978 -0.063423667 -0.0059780152 -0.020622265 -0.16367072 -453.02978 0 334600 -453.02978 -453.02978 0.00085472306 0.0007875638 0.0012332564 0.00054334901 -453.02978 0 334700 -453.02978 -453.02978 -9.3828983e-06 -0.00031738783 -0.00010206218 0.00039130132 -453.02978 0 334800 -453.02978 -453.02978 -7.6138854e-06 -1.4639784e-05 5.7744157e-06 -1.3976288e-05 -453.02978 0 334900 -453.02978 -453.02978 2.0167868e-06 2.2567212e-06 1.8530875e-06 1.9405519e-06 -453.02978 0 335000 -453.02978 -453.02978 -6.4714604e-08 -7.645374e-08 -2.9457684e-08 -8.8232388e-08 -453.02978 0 335100 -453.02978 -453.02978 1.0762224e-08 1.2738866e-08 -2.5850118e-09 2.2132817e-08 -453.02978 0 335161 -453.02978 -453.02978 4.2836091e-09 1.8694621e-08 -7.6291672e-09 1.785373e-09 -453.02978 0 Loop time of 0.787947 on 1 procs for 1007 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 = -453.029232969 -453.029775257 -453.029775257 Force two-norm initial, final = 0.343865 2.16687e-11 Force max component initial, final = 0.312242 1.98617e-11 Final line search alpha, max atom move = 1 1.98617e-11 Iterations, force evaluations = 1007 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61605 | 0.61605 | 0.61605 | 0.0 | 78.18 Neigh | 0.070561 | 0.070561 | 0.070561 | 0.0 | 8.96 Comm | 0.027326 | 0.027326 | 0.027326 | 0.0 | 3.47 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.12 Other | | 0.07289 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 180 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335161 -453.00554 -453.00554 289.05738 477.00073 55.839703 334.3317 -453.00554 0 335200 -453.00621 -453.00621 14.364388 15.99677 16.617914 10.478481 -453.00621 0 335300 -453.00626 -453.00626 -15.535159 -19.317185 -16.185883 -11.102408 -453.00626 0 335400 -453.00627 -453.00627 0.41243692 0.010927328 -0.12620807 1.3525915 -453.00627 0 335500 -453.00627 -453.00627 -0.087329438 -0.30839274 0.043849991 0.0025544335 -453.00627 0 335600 -453.00627 -453.00627 -0.38273765 -0.86099741 0.10962657 -0.39684211 -453.00627 0 335700 -453.00627 -453.00627 -0.036404863 -0.006335935 -0.055018918 -0.047859735 -453.00627 0 335800 -453.00627 -453.00627 -0.02605202 -0.0162861 -0.055939288 -0.005930673 -453.00627 0 335900 -453.00627 -453.00627 -0.0040904716 -0.011577094 -0.0045145508 0.00382023 -453.00627 0 336000 -453.00627 -453.00627 -0.00023417131 0.012935062 -0.012729187 -0.00090838852 -453.00627 0 336100 -453.00627 -453.00627 -8.4371466e-05 -0.00026283466 0.00018775907 -0.00017803881 -453.00627 0 336200 -453.00627 -453.00627 -2.4676155e-05 -2.9117331e-05 -2.7302465e-05 -1.7608669e-05 -453.00627 0 336300 -453.00627 -453.00627 -2.7847135e-08 3.8914331e-07 -2.0809588e-07 -2.6458884e-07 -453.00627 0 336400 -453.00627 -453.00627 -2.6041088e-08 -8.1491688e-08 3.3783248e-08 -3.0414824e-08 -453.00627 0 336500 -453.00627 -453.00627 -1.98097e-08 -2.1353443e-08 -5.4637758e-08 1.6562101e-08 -453.00627 0 336600 -453.00627 -453.00627 -3.2214915e-08 -2.0357592e-08 -2.2171989e-08 -5.4115164e-08 -453.00627 0 336624 -453.00627 -453.00627 -7.8716302e-10 -4.2000194e-09 2.6607651e-09 -8.2223476e-10 -453.00627 0 Loop time of 1.1376 on 1 procs for 1463 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 = -453.00554315 -453.006272152 -453.006272152 Force two-norm initial, final = 0.628732 1.39663e-11 Force max component initial, final = 0.506781 5.84607e-12 Final line search alpha, max atom move = 1 5.84607e-12 Iterations, force evaluations = 1463 2938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89934 | 0.89934 | 0.89934 | 0.0 | 79.06 Neigh | 0.092245 | 0.092245 | 0.092245 | 0.0 | 8.11 Comm | 0.039057 | 0.039057 | 0.039057 | 0.0 | 3.43 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.12 Other | | 0.1053 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 240 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336624 -452.99459 -452.99459 83.798799 87.786694 7.7355383 155.87416 -452.99459 0 336700 -452.99469 -452.99469 8.3068777 10.416915 10.746008 3.7577109 -452.99469 0 336800 -452.99469 -452.99469 -2.4209395 -3.1571357 -3.1557436 -0.94993926 -452.99469 0 336900 -452.99469 -452.99469 -3.3820376 -3.9126899 -3.8927349 -2.340688 -452.99469 0 337000 -452.99469 -452.99469 0.0085946278 0.016213955 -0.015829448 0.025399377 -452.99469 0 337100 -452.99469 -452.99469 -0.18067036 -0.099277183 -0.35076846 -0.091965446 -452.99469 0 337200 -452.99469 -452.99469 0.0037664282 0.006454962 0.0045234128 0.00032090978 -452.99469 0 337300 -452.99469 -452.99469 0.0017753455 0.00088717378 0.0017717707 0.0026670921 -452.99469 0 337400 -452.99469 -452.99469 7.3343917e-05 0.0004767862 -9.1463038e-05 -0.00016529142 -452.99469 0 337500 -452.99469 -452.99469 -5.8251784e-06 -1.0991186e-05 -4.3671548e-06 -2.1171946e-06 -452.99469 0 337552 -452.99469 -452.99469 3.5612984e-08 -1.5769899e-08 5.3802779e-09 1.1722857e-07 -452.99469 0 Loop time of 0.751618 on 1 procs for 928 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 = -452.994593197 -452.994693242 -452.994693242 Force two-norm initial, final = 0.193026 1.33654e-10 Force max component initial, final = 0.165633 1.24564e-10 Final line search alpha, max atom move = 1 1.24564e-10 Iterations, force evaluations = 928 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59422 | 0.59422 | 0.59422 | 0.0 | 79.06 Neigh | 0.060443 | 0.060443 | 0.060443 | 0.0 | 8.04 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 3.42 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.12 Other | | 0.0702 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 151 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337552 -452.98197 -452.98197 -76.141837 -200.12753 -41.744939 13.446957 -452.98197 0 337600 -452.98202 -452.98202 1.1600858 1.9915581 0.22388527 1.264814 -452.98202 0 337700 -452.98202 -452.98202 -0.17786494 -0.16486933 -0.185088 -0.18363748 -452.98202 0 337800 -452.98202 -452.98202 -0.086636877 -0.078068689 -0.072366889 -0.10947505 -452.98202 0 337900 -452.98202 -452.98202 -0.050583678 -0.058602897 -0.083291438 -0.0098566989 -452.98202 0 338000 -452.98202 -452.98202 0.01444097 0.081399277 0.032834398 -0.070910766 -452.98202 0 338100 -452.98202 -452.98202 -0.005757886 -0.0023711291 -0.020635812 0.0057332831 -452.98202 0 338200 -452.98202 -452.98202 -0.0053276244 -0.01042161 -0.0038130471 -0.0017482165 -452.98202 0 338210 -452.98202 -452.98202 -0.0032563913 -0.0027132572 -0.00057339848 -0.0064825182 -452.98202 0 Loop time of 0.497318 on 1 procs for 658 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.981970564 -452.982016111 -452.982016111 Force two-norm initial, final = 0.219313 7.91638e-06 Force max component initial, final = 0.212667 6.88794e-06 Final line search alpha, max atom move = 1 6.88794e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41863 | 0.41863 | 0.41863 | 0.0 | 84.18 Neigh | 0.012493 | 0.012493 | 0.012493 | 0.0 | 2.51 Comm | 0.015953 | 0.015953 | 0.015953 | 0.0 | 3.21 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.12 Other | | 0.0495 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338210 -452.98149 -452.98149 -212.09393 -466.56991 -76.5684 -93.143469 -452.98149 0 338300 -452.98183 -452.98183 0.62473897 1.4781791 2.3547492 -1.9587114 -452.98183 0 338400 -452.98184 -452.98184 0.99392237 0.86780885 0.95193546 1.1620228 -452.98184 0 338500 -452.98184 -452.98184 0.032913875 1.0740636 -1.2798141 0.30449213 -452.98184 0 338600 -452.98184 -452.98184 -0.1535557 -0.071048737 -0.029694347 -0.35992402 -452.98184 0 338700 -452.98184 -452.98184 0.059277383 0.18633594 0.023758162 -0.032261955 -452.98184 0 338725 -452.98184 -452.98184 -0.026586554 0.0057497478 -0.038039639 -0.04746977 -452.98184 0 Loop time of 0.407965 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.981493936 -452.981836594 -452.981836594 Force two-norm initial, final = 0.517299 7.83331e-05 Force max component initial, final = 0.495783 5.04329e-05 Final line search alpha, max atom move = 1 5.04329e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32036 | 0.32036 | 0.32036 | 0.0 | 78.53 Neigh | 0.036049 | 0.036049 | 0.036049 | 0.0 | 8.84 Comm | 0.013929 | 0.013929 | 0.013929 | 0.0 | 3.41 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.11 Other | | 0.03709 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 92 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 : 338725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338725 -452.98752 -452.98752 63.687839 137.80048 -37.087824 90.350866 -452.98752 0 338800 -452.98764 -452.98764 -0.48890894 0.3357564 -0.27902715 -1.5234561 -452.98764 0 338900 -452.98765 -452.98765 -1.6927311 -2.2875561 3.9853073 -6.7759447 -452.98765 0 339000 -452.98765 -452.98765 0.36017956 0.43936686 0.44738036 0.19379148 -452.98765 0 339100 -452.98765 -452.98765 -7.5166846 -8.2279272 -7.3558667 -6.9662599 -452.98765 0 339200 -452.98765 -452.98765 -1.2768083 -0.27151399 -1.527161 -2.03175 -452.98765 0 339300 -452.98765 -452.98765 -0.036971788 -0.056546333 -0.0039730145 -0.050396016 -452.98765 0 339400 -452.98765 -452.98765 -0.023939127 -0.058585268 -0.0048037688 -0.0084283447 -452.98765 0 339500 -452.98765 -452.98765 -0.00052258694 -0.0011947041 0.0023663974 -0.0027394541 -452.98765 0 339600 -452.98765 -452.98765 -0.00061358077 -0.00040758216 -0.00089444682 -0.00053871334 -452.98765 0 339618 -452.98765 -452.98765 -0.00040519134 -0.00044022323 -0.00043766554 -0.00033768525 -452.98765 0 Loop time of 0.715834 on 1 procs for 893 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 = -452.98751868 -452.987652818 -452.987652818 Force two-norm initial, final = 0.185893 8.38196e-07 Force max component initial, final = 0.146412 4.67711e-07 Final line search alpha, max atom move = 1 4.67711e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57978 | 0.57978 | 0.57978 | 0.0 | 80.99 Neigh | 0.041196 | 0.041196 | 0.041196 | 0.0 | 5.76 Comm | 0.023902 | 0.023902 | 0.023902 | 0.0 | 3.34 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.12 Other | | 0.06992 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339618 -453.00349 -453.00349 -278.28694 -695.74681 -170.25145 31.137434 -453.00349 0 339700 -453.00452 -453.00452 -16.446298 -3.9568068 -11.512522 -33.869567 -453.00452 0 339800 -453.00454 -453.00454 0.15451479 0.27557402 -1.3495808 1.5375512 -453.00454 0 339900 -453.00454 -453.00454 5.2762392 8.5791878 -2.7980741 10.047604 -453.00454 0 340000 -453.00454 -453.00454 0.82156251 1.5798967 -0.80822366 1.6930144 -453.00454 0 340100 -453.00455 -453.00455 -0.29816056 -0.14574442 -0.046586039 -0.70215121 -453.00455 0 340200 -453.00455 -453.00455 -0.34820953 -0.75409085 0.36988469 -0.66042244 -453.00455 0 340300 -453.00455 -453.00455 -0.016269173 -0.0097975718 -0.019176721 -0.019833226 -453.00455 0 340400 -453.00455 -453.00455 0.00032111947 0.0002609435 0.00029791977 0.00040449514 -453.00455 0 340500 -453.00455 -453.00455 5.8373992e-07 -3.4436881e-07 -6.2740081e-05 6.483567e-05 -453.00455 0 340502 -453.00455 -453.00455 4.5181738e-06 3.5143119e-06 5.1424274e-06 4.8977823e-06 -453.00455 0 Loop time of 0.748099 on 1 procs for 884 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 = -453.003488692 -453.004547368 -453.004547368 Force two-norm initial, final = 0.773037 1.35416e-08 Force max component initial, final = 0.73925 5.46251e-09 Final line search alpha, max atom move = 1 5.46251e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56217 | 0.56217 | 0.56217 | 0.0 | 75.15 Neigh | 0.091472 | 0.091472 | 0.091472 | 0.0 | 12.23 Comm | 0.026912 | 0.026912 | 0.026912 | 0.0 | 3.60 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.11 Other | | 0.06658 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 231 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340502 -453.03334 -453.03334 -174.11438 -162.78882 -153.34213 -206.21218 -453.03334 0 340600 -453.03425 -453.03425 -13.167169 -14.36822 -10.322197 -14.811089 -453.03425 0 340700 -453.03427 -453.03427 0.12330216 3.6205367 13.863745 -17.114375 -453.03427 0 340800 -453.0343 -453.0343 -2.5721231 0.99720093 1.894232 -10.607802 -453.0343 0 340900 -453.0343 -453.0343 0.51654029 0.13344819 -3.7912173 5.20739 -453.0343 0 341000 -453.03431 -453.03431 -1.2877991 -2.6573146 0.32279971 -1.5288824 -453.03431 0 341100 -453.03431 -453.03431 -0.15692292 -0.071162556 -0.26564009 -0.13396612 -453.03431 0 341200 -453.03431 -453.03431 0.21710817 0.094419096 0.27264994 0.28425548 -453.03431 0 341300 -453.03431 -453.03431 0.0082412889 0.00032684314 0.012820974 0.01157605 -453.03431 0 341400 -453.03431 -453.03431 -0.0001321682 -0.0003537485 0.00017285501 -0.00021561112 -453.03431 0 341493 -453.03431 -453.03431 0.00023439699 0.00062967167 -9.4864028e-06 8.3005699e-05 -453.03431 0 Loop time of 0.803434 on 1 procs for 991 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 = -453.033341524 -453.034306952 -453.034306952 Force two-norm initial, final = 0.344834 6.94626e-07 Force max component initial, final = 0.219075 6.68908e-07 Final line search alpha, max atom move = 1 6.68908e-07 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59004 | 0.59004 | 0.59004 | 0.0 | 73.44 Neigh | 0.11552 | 0.11552 | 0.11552 | 0.0 | 14.38 Comm | 0.029099 | 0.029099 | 0.029099 | 0.0 | 3.62 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.11 Other | | 0.06778 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 314 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341493 -453.06502 -453.06502 135.51386 109.45917 -85.253159 382.33556 -453.06502 0 341500 -453.06549 -453.06549 7.1574489 3.6069508 52.783543 -34.918147 -453.06549 0 341600 -453.06578 -453.06578 26.154633 30.226053 37.556837 10.681008 -453.06578 0 341700 -453.06579 -453.06579 3.733842 8.0093456 2.8110352 0.38114533 -453.06579 0 341800 -453.06579 -453.06579 -6.5924049 -6.6317687 -6.3629252 -6.7825209 -453.06579 0 341900 -453.0658 -453.0658 -1.6207194 -3.6772434 -3.9917051 2.8067903 -453.0658 0 342000 -453.0658 -453.0658 0.4670877 0.14585951 0.026500099 1.2289035 -453.0658 0 342100 -453.06581 -453.06581 -0.038996802 -0.073219906 0.057303414 -0.10107391 -453.06581 0 342200 -453.06581 -453.06581 -0.028981207 -0.042251859 -0.010102871 -0.034588892 -453.06581 0 342224 -453.06581 -453.06581 -0.0022467561 0.010000684 -0.0018826909 -0.014858262 -453.06581 0 Loop time of 0.680025 on 1 procs for 731 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 = -453.065016313 -453.065805158 -453.065805158 Force two-norm initial, final = 0.44228 2.21661e-05 Force max component initial, final = 0.406141 1.57811e-05 Final line search alpha, max atom move = 1 1.57811e-05 Iterations, force evaluations = 731 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46554 | 0.46554 | 0.46554 | 0.0 | 68.46 Neigh | 0.1311 | 0.1311 | 0.1311 | 0.0 | 19.28 Comm | 0.026534 | 0.026534 | 0.026534 | 0.0 | 3.90 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.10 Other | | 0.05599 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 321 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342224 -453.094 -453.094 -476.28263 -204.94681 -216.65228 -1007.2488 -453.094 0 342300 -453.0984 -453.0984 1.3550311 -9.2354326 -8.6222731 21.922799 -453.0984 0 342400 -453.09871 -453.09871 -1.1667159 -0.4401179 -0.28881629 -2.7712135 -453.09871 0 342500 -453.09873 -453.09873 1.4573242 -3.39786 7.0237741 0.74605832 -453.09873 0 342600 -453.09873 -453.09873 0.95702886 4.6257485 -1.1079308 -0.64673118 -453.09873 0 342700 -453.09873 -453.09873 -0.36105074 -0.79703464 0.11585381 -0.40197139 -453.09873 0 342800 -453.09873 -453.09873 -0.23272121 -0.54553268 0.2002301 -0.35286106 -453.09873 0 342900 -453.09873 -453.09873 -0.062173169 -0.16620557 -0.15428412 0.13397018 -453.09873 0 343000 -453.09873 -453.09873 -0.0066793768 -0.0092261089 -0.0049781831 -0.0058338384 -453.09873 0 343056 -453.09873 -453.09873 -0.00060025407 -0.00068534777 -0.00064460494 -0.00047080951 -453.09873 0 Loop time of 0.691759 on 1 procs for 832 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 = -453.09400052 -453.098726959 -453.098726959 Force two-norm initial, final = 1.12941 1.12214e-06 Force max component initial, final = 1.07001 7.27702e-07 Final line search alpha, max atom move = 1 7.27702e-07 Iterations, force evaluations = 832 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50772 | 0.50772 | 0.50772 | 0.0 | 73.40 Neigh | 0.099132 | 0.099132 | 0.099132 | 0.0 | 14.33 Comm | 0.025223 | 0.025223 | 0.025223 | 0.0 | 3.65 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.10 Other | | 0.05888 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 253 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343056 -453.13333 -453.13333 -243.69614 -2.8249576 -171.66262 -556.60083 -453.13333 0 343100 -453.13451 -453.13451 -32.479475 -7.2588051 7.1493389 -97.328959 -453.13451 0 343200 -453.13469 -453.13469 -0.30884275 -7.0268544 -12.210747 18.311073 -453.13469 0 343300 -453.1347 -453.1347 1.0033808 -6.4054319 6.0736938 3.3418804 -453.1347 0 343400 -453.13471 -453.13471 0.56932537 -3.7075673 3.6254561 1.7900873 -453.13471 0 343500 -453.13471 -453.13471 0.14212207 -0.035297212 0.1171404 0.34452302 -453.13471 0 343600 -453.13471 -453.13471 0.034130435 -0.059177662 0.055138456 0.10643051 -453.13471 0 343634 -453.13471 -453.13471 0.028466775 0.041317587 0.018327475 0.025755262 -453.13471 0 Loop time of 0.514057 on 1 procs for 578 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 = -453.133331726 -453.134706209 -453.134706209 Force two-norm initial, final = 0.629122 5.65742e-05 Force max component initial, final = 0.591076 4.38624e-05 Final line search alpha, max atom move = 1 4.38624e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35837 | 0.35837 | 0.35837 | 0.0 | 69.71 Neigh | 0.094178 | 0.094178 | 0.094178 | 0.0 | 18.32 Comm | 0.019453 | 0.019453 | 0.019453 | 0.0 | 3.78 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.10 Other | | 0.04143 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 240 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343634 -453.16059 -453.16059 -9.9136442 182.80853 -124.99771 -87.551759 -453.16059 0 343700 -453.16073 -453.16073 -8.719401 -8.7011223 -8.0846437 -9.3724371 -453.16073 0 343800 -453.16074 -453.16074 0.054047649 -0.29478625 -0.37697095 0.83390014 -453.16074 0 343900 -453.16074 -453.16074 0.34236576 -0.11280864 0.74268756 0.39721836 -453.16074 0 344000 -453.16074 -453.16074 -0.16071611 -0.40435089 -0.036609999 -0.041187452 -453.16074 0 344100 -453.16074 -453.16074 0.032963212 0.061364085 0.027426315 0.010099235 -453.16074 0 344152 -453.16074 -453.16074 0.033905643 0.028561413 0.059635884 0.013519633 -453.16074 0 Loop time of 0.40186 on 1 procs for 518 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 = -453.160589953 -453.160738049 -453.160738049 Force two-norm initial, final = 0.256851 8.42949e-05 Force max component initial, final = 0.194103 6.33284e-05 Final line search alpha, max atom move = 1 6.33284e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3196 | 0.3196 | 0.3196 | 0.0 | 79.53 Neigh | 0.03097 | 0.03097 | 0.03097 | 0.0 | 7.71 Comm | 0.013572 | 0.013572 | 0.013572 | 0.0 | 3.38 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.12 Other | | 0.03714 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 82 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344152 -453.16998 -453.16998 409.7166 440.09237 -3.4275005 792.48492 -453.16998 0 344200 -453.17203 -453.17203 -33.602166 -25.855356 -25.142519 -49.808624 -453.17203 0 344300 -453.1722 -453.1722 -17.42807 -25.019934 -24.625276 -2.639001 -453.1722 0 344400 -453.17225 -453.17225 -18.392221 9.5223908 9.5782887 -74.277343 -453.17225 0 344500 -453.17226 -453.17226 -3.6071533 -1.4107212 -0.96014698 -8.4505917 -453.17226 0 344600 -453.17226 -453.17226 -2.5654442 -3.9084935 -4.7973121 1.0094729 -453.17226 0 344700 -453.17226 -453.17226 1.9117764 1.9024468 1.9306148 1.9022676 -453.17226 0 344800 -453.17226 -453.17226 -0.75246708 -0.49956895 -0.6646648 -1.0931675 -453.17226 0 344900 -453.17226 -453.17226 0.041452164 -0.13949631 -0.26714954 0.53100234 -453.17226 0 345000 -453.17226 -453.17226 0.09077579 -0.32868635 0.076654467 0.52435925 -453.17226 0 345080 -453.17226 -453.17226 0.015944674 0.04434165 0.0030282642 0.00046410728 -453.17226 0 Loop time of 0.855774 on 1 procs for 928 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 = -453.169979798 -453.172264596 -453.172264596 Force two-norm initial, final = 0.967188 6.24001e-05 Force max component initial, final = 0.841439 4.70841e-05 Final line search alpha, max atom move = 1 4.70841e-05 Iterations, force evaluations = 928 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5871 | 0.5871 | 0.5871 | 0.0 | 68.60 Neigh | 0.16547 | 0.16547 | 0.16547 | 0.0 | 19.34 Comm | 0.0332 | 0.0332 | 0.0332 | 0.0 | 3.88 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.10 Other | | 0.06905 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 413 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345080 -453.17106 -453.17106 23.488646 222.93028 -58.57925 -93.885092 -453.17106 0 345100 -453.17123 -453.17123 -79.982171 -67.828686 -45.89046 -126.22737 -453.17123 0 345200 -453.17129 -453.17129 -5.6971259 -5.2638262 -3.6664584 -8.161093 -453.17129 0 345300 -453.17131 -453.17131 -26.890707 -28.277625 -33.429469 -18.965026 -453.17131 0 345400 -453.17131 -453.17131 -0.93236665 -2.5144831 -2.986749 2.7041322 -453.17131 0 345500 -453.17132 -453.17132 -0.39342626 -0.4760609 0.094070696 -0.79828857 -453.17132 0 345600 -453.17133 -453.17133 -0.26912334 -0.079438177 -0.0027751758 -0.72515666 -453.17133 0 345700 -453.17133 -453.17133 1.1113457 1.1965744 0.55777218 1.5796906 -453.17133 0 345717 -453.17133 -453.17133 -0.0058541637 -0.078690216 0.029043881 0.032083844 -453.17133 0 Loop time of 0.546849 on 1 procs for 637 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 = -453.171057652 -453.171326143 -453.171326143 Force two-norm initial, final = 0.268405 0.000112147 Force max component initial, final = 0.236753 8.35513e-05 Final line search alpha, max atom move = 1 8.35513e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38413 | 0.38413 | 0.38413 | 0.0 | 70.24 Neigh | 0.097247 | 0.097247 | 0.097247 | 0.0 | 17.78 Comm | 0.020712 | 0.020712 | 0.020712 | 0.0 | 3.79 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.10 Other | | 0.04408 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 262 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345717 -453.15165 -453.15165 2.2588436 208.65043 31.399847 -233.27375 -453.15165 0 345800 -453.15208 -453.15208 0.050919453 -0.78450593 -1.5987066 2.5359709 -453.15208 0 345900 -453.15208 -453.15208 -12.351494 -14.429338 -9.0172915 -13.607853 -453.15208 0 346000 -453.15209 -453.15209 2.0200234 1.6300543 1.614763 2.8152528 -453.15209 0 346100 -453.15209 -453.15209 -0.38979789 -0.79900369 -0.20945778 -0.16093219 -453.15209 0 346200 -453.15209 -453.15209 -0.13980688 1.6844978 -1.4599345 -0.64398391 -453.15209 0 346297 -453.15209 -453.15209 0.0086207325 0.011073195 0.0047474169 0.010041586 -453.15209 0 Loop time of 0.456815 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.151649799 -453.15208702 -453.15208702 Force two-norm initial, final = 0.345745 2.33355e-05 Force max component initial, final = 0.247737 1.17573e-05 Final line search alpha, max atom move = 1 1.17573e-05 Iterations, force evaluations = 580 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34148 | 0.34148 | 0.34148 | 0.0 | 74.75 Neigh | 0.059751 | 0.059751 | 0.059751 | 0.0 | 13.08 Comm | 0.016474 | 0.016474 | 0.016474 | 0.0 | 3.61 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.11 Other | | 0.03852 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 163 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 : 346297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346297 -453.11447 -453.11447 320.75504 398.99364 254.4665 308.80498 -453.11447 0 346300 -453.1146 -453.1146 170.94423 -69.903972 316.40283 266.33381 -453.1146 0 346400 -453.11596 -453.11596 -5.1957303 -12.971546 -20.150664 17.535019 -453.11596 0 346500 -453.11597 -453.11597 -0.5348776 -0.63531509 -0.65052647 -0.31879125 -453.11597 0 346600 -453.11598 -453.11598 0.47735834 0.22255274 0.47821218 0.7313101 -453.11598 0 346700 -453.11598 -453.11598 0.045726453 -0.10692759 0.010686417 0.23342053 -453.11598 0 346788 -453.11598 -453.11598 0.062494621 0.063033379 0.059596647 0.064853836 -453.11598 0 Loop time of 0.440279 on 1 procs for 491 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 = -453.114473818 -453.11598131 -453.11598131 Force two-norm initial, final = 0.624278 0.000125079 Force max component initial, final = 0.42373 6.88833e-05 Final line search alpha, max atom move = 1 6.88833e-05 Iterations, force evaluations = 491 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30352 | 0.30352 | 0.30352 | 0.0 | 68.94 Neigh | 0.083678 | 0.083678 | 0.083678 | 0.0 | 19.01 Comm | 0.017416 | 0.017416 | 0.017416 | 0.0 | 3.96 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.10 Other | | 0.03515 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 226 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346788 -453.05954 -453.05954 269.56747 145.95691 171.70412 491.04138 -453.05954 0 346800 -453.06132 -453.06132 -150.10555 31.409208 -44.716464 -437.0094 -453.06132 0 346900 -453.06166 -453.06166 -20.453334 -17.673875 -16.651138 -27.034991 -453.06166 0 347000 -453.06167 -453.06167 4.3849134 5.1310609 5.294242 2.7294371 -453.06167 0 347100 -453.06167 -453.06167 -0.61397187 -0.17666044 0.060815714 -1.7260709 -453.06167 0 347200 -453.06167 -453.06167 -0.70999139 -1.7294471 -0.68680184 0.28627474 -453.06167 0 347300 -453.06167 -453.06167 -0.086197151 -0.14406977 -0.092161949 -0.022359732 -453.06167 0 347400 -453.06167 -453.06167 0.021750637 0.08297636 -0.032540113 0.014815665 -453.06167 0 347419 -453.06167 -453.06167 -0.022365075 -0.056246055 0.0037049385 -0.014554109 -453.06167 0 Loop time of 0.546622 on 1 procs for 631 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 = -453.059536356 -453.061669354 -453.061669354 Force two-norm initial, final = 0.605625 6.33956e-05 Force max component initial, final = 0.521574 5.97596e-05 Final line search alpha, max atom move = 1 5.97596e-05 Iterations, force evaluations = 631 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3827 | 0.3827 | 0.3827 | 0.0 | 70.01 Neigh | 0.098868 | 0.098868 | 0.098868 | 0.0 | 18.09 Comm | 0.020637 | 0.020637 | 0.020637 | 0.0 | 3.78 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.10 Other | | 0.04379 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 270 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347419 -452.98579 -452.98579 347.15293 96.943831 265.07802 679.43692 -452.98579 0 347500 -452.98905 -452.98905 -0.14616277 3.8435923 7.1690508 -11.451131 -452.98905 0 347600 -452.9891 -452.9891 -2.0134845 -3.4599065 8.3506158 -10.931163 -452.9891 0 347700 -452.9891 -452.9891 -0.50694998 -1.0814941 -0.46708584 0.027730031 -452.9891 0 347800 -452.9891 -452.9891 -0.024889893 -0.084540677 -0.093640011 0.10351101 -452.9891 0 347900 -452.9891 -452.9891 0.25845444 0.20796435 0.32705722 0.24034177 -452.9891 0 348000 -452.9891 -452.9891 0.0050810117 -0.0010658151 0.018010721 -0.0017018704 -452.9891 0 348100 -452.9891 -452.9891 0.004559877 0.0035016597 0.0070201936 0.0031577777 -452.9891 0 348200 -452.9891 -452.9891 -7.8382081e-06 -0.00011567844 0.00016008639 -6.7922575e-05 -452.9891 0 348300 -452.9891 -452.9891 3.7582505e-06 1.8544926e-06 6.0380961e-06 3.3821628e-06 -452.9891 0 348320 -452.9891 -452.9891 -4.3217091e-06 -3.9866665e-07 -6.6402675e-06 -5.9261933e-06 -452.9891 0 Loop time of 0.711468 on 1 procs for 901 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 = -452.985787977 -452.989104474 -452.989104474 Force two-norm initial, final = 0.815232 9.60765e-09 Force max component initial, final = 0.721792 7.0548e-09 Final line search alpha, max atom move = 1 7.0548e-09 Iterations, force evaluations = 901 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54189 | 0.54189 | 0.54189 | 0.0 | 76.17 Neigh | 0.0816 | 0.0816 | 0.0816 | 0.0 | 11.47 Comm | 0.025417 | 0.025417 | 0.025417 | 0.0 | 3.57 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.10 Other | | 0.06167 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 220 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348320 -452.90256 -452.90256 458.53674 101.35469 439.05835 835.19718 -452.90256 0 348400 -452.90709 -452.90709 -5.0387791 -1.6152093 -1.4516371 -12.049491 -452.90709 0 348500 -452.90719 -452.90719 -3.1310746 -2.9087454 -4.1330216 -2.3514568 -452.90719 0 348600 -452.90719 -452.90719 2.31955 5.0270732 1.1614586 0.77011824 -452.90719 0 348700 -452.90719 -452.90719 0.026009268 -0.31361589 -0.72232154 1.1139652 -452.90719 0 348800 -452.90719 -452.90719 0.22833717 0.16554819 0.34805553 0.17140779 -452.90719 0 348900 -452.90719 -452.90719 0.078542416 0.11419746 0.01228124 0.10914855 -452.90719 0 349000 -452.90719 -452.90719 0.0022323002 0.0049131526 -0.00042820279 0.0022119509 -452.90719 0 349100 -452.90719 -452.90719 -0.0022854721 -0.0022718432 -0.002164147 -0.002420426 -452.90719 0 349112 -452.90719 -452.90719 -0.00054788869 -0.00059140537 -0.00048360203 -0.00056865868 -452.90719 0 Loop time of 0.657504 on 1 procs for 792 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 = -452.902556348 -452.907194454 -452.907194454 Force two-norm initial, final = 1.04245 1.06329e-06 Force max component initial, final = 0.887444 6.28773e-07 Final line search alpha, max atom move = 1 6.28773e-07 Iterations, force evaluations = 792 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49658 | 0.49658 | 0.49658 | 0.0 | 75.52 Neigh | 0.078536 | 0.078536 | 0.078536 | 0.0 | 11.94 Comm | 0.023445 | 0.023445 | 0.023445 | 0.0 | 3.57 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.11 Other | | 0.05807 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 216 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349112 -452.81804 -452.81804 447.76234 139.53679 313.85665 889.89356 -452.81804 0 349200 -452.82287 -452.82287 -25.626136 -15.246583 -12.020144 -49.61168 -452.82287 0 349300 -452.82297 -452.82297 1.4609614 1.7387124 1.9565675 0.68760429 -452.82297 0 349400 -452.82298 -452.82298 1.0196147 1.5030188 1.8139933 -0.25816796 -452.82298 0 349500 -452.82298 -452.82298 3.6092367 4.175454 4.2912385 2.3610177 -452.82298 0 349600 -452.82298 -452.82298 0.09975383 0.25239766 0.56401999 -0.51715616 -452.82298 0 349700 -452.82298 -452.82298 -0.079873304 -0.079809483 -0.045470592 -0.11433984 -452.82298 0 349800 -452.82298 -452.82298 -0.028868762 -0.026638939 -0.030224065 -0.029743283 -452.82298 0 349831 -452.82298 -452.82298 0.0051071791 0.016749945 -0.0021975467 0.00076913853 -452.82298 0 Loop time of 0.618264 on 1 procs for 719 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.818044677 -452.822980166 -452.822980166 Force two-norm initial, final = 1.0474 2.89318e-05 Force max component initial, final = 0.945816 1.78111e-05 Final line search alpha, max atom move = 1 1.78111e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43051 | 0.43051 | 0.43051 | 0.0 | 69.63 Neigh | 0.11427 | 0.11427 | 0.11427 | 0.0 | 18.48 Comm | 0.023619 | 0.023619 | 0.023619 | 0.0 | 3.82 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.10 Other | | 0.04913 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 300 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349831 -452.74103 -452.74103 675.33568 528.27958 394.57779 1103.1497 -452.74103 0 349900 -452.74969 -452.74969 -4.3656896 -27.398559 -31.368962 45.670453 -452.74969 0 350000 -452.75007 -452.75007 7.6347728 2.9915274 2.596476 17.316315 -452.75007 0 350100 -452.75012 -452.75012 -2.0843566 0.2614165 -1.1360047 -5.3784815 -452.75012 0 350200 -452.75013 -452.75013 -6.6361276 -9.3343069 -9.5989329 -0.97514316 -452.75013 0 350300 -452.75014 -452.75014 0.79271859 -1.1713047 -1.6144759 5.1639364 -452.75014 0 350400 -452.75014 -452.75014 0.91376973 3.5595823 -0.16312766 -0.65514542 -452.75014 0 350500 -452.75015 -452.75015 -0.015289218 0.10164932 0.093710261 -0.24122724 -452.75015 0 350600 -452.75015 -452.75015 -0.1072918 -1.6336346 -4.1932505 5.5050098 -452.75015 0 350700 -452.75015 -452.75015 -0.40800103 0.27052551 -0.57154322 -0.92298539 -452.75015 0 350743 -452.75015 -452.75015 0.0010489909 0.0029348771 0.00042452701 -0.00021243155 -452.75015 0 Loop time of 0.86869 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.741032151 -452.75014604 -452.75014604 Force two-norm initial, final = 1.39716 6.01091e-06 Force max component initial, final = 1.17279 3.12225e-06 Final line search alpha, max atom move = 1 3.12225e-06 Iterations, force evaluations = 912 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56699 | 0.56699 | 0.56699 | 0.0 | 65.27 Neigh | 0.19951 | 0.19951 | 0.19951 | 0.0 | 22.97 Comm | 0.034542 | 0.034542 | 0.034542 | 0.0 | 3.98 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.10 Other | | 0.06664 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 520 Dangerous builds = 402 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350743 -452.68698 -452.68698 48.704691 -249.14488 -55.045415 450.30437 -452.68698 0 350800 -452.6892 -452.6892 43.968558 54.40368 57.093421 20.408574 -452.6892 0 350900 -452.68952 -452.68952 15.903893 28.153396 12.500938 7.0573443 -452.68952 0 351000 -452.68959 -452.68959 -11.486451 -12.538555 -10.095373 -11.825425 -452.68959 0 351100 -452.68959 -452.68959 1.1686177 0.26643858 0.3481281 2.8912865 -452.68959 0 351200 -452.6896 -452.6896 -2.399814 -5.9847258 -5.6913627 4.4766464 -452.6896 0 351300 -452.68961 -452.68961 2.8950597 0.2475494 0.48045114 7.9571784 -452.68961 0 351400 -452.68961 -452.68961 1.4707167 3.7905303 -1.7475414 2.3691612 -452.68961 0 351500 -452.68961 -452.68961 0.1228918 0.0919379 0.076161416 0.2005761 -452.68961 0 351585 -452.68961 -452.68961 -0.0035370139 -0.0058205418 0.00032037968 -0.0051108796 -452.68961 0 Loop time of 0.771373 on 1 procs for 842 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 = -452.686978504 -452.689607469 -452.689607469 Force two-norm initial, final = 0.570092 8.722e-06 Force max component initial, final = 0.479027 6.19426e-06 Final line search alpha, max atom move = 1 6.19426e-06 Iterations, force evaluations = 842 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52341 | 0.52341 | 0.52341 | 0.0 | 67.85 Neigh | 0.1555 | 0.1555 | 0.1555 | 0.0 | 20.16 Comm | 0.030055 | 0.030055 | 0.030055 | 0.0 | 3.90 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.10 Other | | 0.06151 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 416 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351585 -452.63445 -452.63445 -76.830813 -158.73613 -262.692 190.93569 -452.63445 0 351600 -452.63489 -452.63489 -23.11929 122.52863 43.600356 -235.48686 -452.63489 0 351700 -452.63503 -452.63503 6.9343627 7.8405121 5.1179924 7.8445837 -452.63503 0 351800 -452.63504 -452.63504 -4.876378 -4.6855639 -5.7612924 -4.1822776 -452.63504 0 351900 -452.63505 -452.63505 0.58410543 1.1330381 0.35995078 0.2593274 -452.63505 0 352000 -452.63505 -452.63505 -0.044384358 -0.14920187 -0.11893031 0.13497911 -452.63505 0 352100 -452.63505 -452.63505 0.039301461 0.029271374 0.043676833 0.044956176 -452.63505 0 352200 -452.63505 -452.63505 0.0010784443 0.0084435653 0.0023793804 -0.0075876127 -452.63505 0 352300 -452.63505 -452.63505 -0.013253374 -0.029873098 -0.0029201018 -0.0069669219 -452.63505 0 352400 -452.63505 -452.63505 -0.00029703086 0.00033778479 -0.0010299739 -0.00019890344 -452.63505 0 352500 -452.63505 -452.63505 -8.3431682e-06 -0.00010143807 0.00010365683 -2.7248264e-05 -452.63505 0 352600 -452.63505 -452.63505 -1.1272632e-05 -2.9696089e-05 -1.4338123e-05 1.0216315e-05 -452.63505 0 352700 -452.63505 -452.63505 9.0112323e-08 1.7621357e-06 -7.6292226e-07 -7.2887649e-07 -452.63505 0 352800 -452.63505 -452.63505 1.6501618e-08 2.0799615e-08 1.2609753e-08 1.6095485e-08 -452.63505 0 352900 -452.63505 -452.63505 3.6297881e-09 3.946439e-09 2.1201325e-08 -1.42584e-08 -452.63505 0 352918 -452.63505 -452.63505 8.9461224e-09 8.5601359e-10 2.0148444e-08 5.8339097e-09 -452.63505 0 Loop time of 1.00436 on 1 procs for 1333 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 = -452.634453346 -452.635045783 -452.635045783 Force two-norm initial, final = 0.397565 2.30418e-11 Force max component initial, final = 0.279478 2.1439e-11 Final line search alpha, max atom move = 1 2.1439e-11 Iterations, force evaluations = 1333 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82287 | 0.82287 | 0.82287 | 0.0 | 81.93 Neigh | 0.05123 | 0.05123 | 0.05123 | 0.0 | 5.10 Comm | 0.033442 | 0.033442 | 0.033442 | 0.0 | 3.33 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.03 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.12 Other | | 0.09534 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 136 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352918 -452.5891 -452.5891 101.73912 -33.165396 -46.306656 384.68941 -452.5891 0 353000 -452.58991 -452.58991 -27.37169 -24.45724 -28.546017 -29.111813 -452.58991 0 353100 -452.58993 -452.58993 0.33504002 -0.49583873 0.52428236 0.97667642 -452.58993 0 353200 -452.58993 -452.58993 -0.050702755 -0.012440894 -0.018307589 -0.12135978 -452.58993 0 353300 -452.58993 -452.58993 -0.10601645 -0.057771039 -0.19441324 -0.065865065 -452.58993 0 353400 -452.58993 -452.58993 0.00034618892 0.028673099 -0.01014267 -0.017491862 -452.58993 0 353500 -452.58993 -452.58993 0.030003822 0.04889419 0.015053789 0.026063488 -452.58993 0 353600 -452.58993 -452.58993 -0.00060591417 0.0042851277 -0.003104742 -0.0029981282 -452.58993 0 353700 -452.58993 -452.58993 -0.001078987 -0.0007457669 -0.0013734816 -0.0011177125 -452.58993 0 353800 -452.58993 -452.58993 -7.5177691e-07 -8.0552948e-07 -2.9073622e-06 1.4575609e-06 -452.58993 0 353900 -452.58993 -452.58993 3.8116452e-08 1.3493551e-06 -1.3859305e-06 1.5092475e-07 -452.58993 0 354000 -452.58993 -452.58993 1.4833183e-08 4.7008683e-11 4.9168839e-08 -4.7162987e-09 -452.58993 0 354027 -452.58993 -452.58993 -3.3391903e-08 1.0597253e-08 -1.3136016e-07 2.0587194e-08 -452.58993 0 Loop time of 0.84814 on 1 procs for 1109 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 = -452.589100881 -452.589931344 -452.589931344 Force two-norm initial, final = 0.428633 1.48447e-10 Force max component initial, final = 0.409266 1.39774e-10 Final line search alpha, max atom move = 1 1.39774e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68722 | 0.68722 | 0.68722 | 0.0 | 81.03 Neigh | 0.051823 | 0.051823 | 0.051823 | 0.0 | 6.11 Comm | 0.02813 | 0.02813 | 0.02813 | 0.0 | 3.32 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.12 Other | | 0.07975 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 136 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354027 -452.55284 -452.55284 116.98848 21.657982 8.7598708 320.54758 -452.55284 0 354100 -452.55338 -452.55338 0.3730534 -3.3352534 -0.7486905 5.2031041 -452.55338 0 354200 -452.5534 -452.5534 -0.24578607 0.2337852 0.13834558 -1.109489 -452.5534 0 354300 -452.5534 -452.5534 -0.075473617 -0.16472611 -0.16544428 0.10374954 -452.5534 0 354370 -452.5534 -452.5534 -0.080241145 -0.098848763 -0.080399961 -0.061474711 -452.5534 0 Loop time of 0.37159 on 1 procs for 343 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 = -452.552844327 -452.553401213 -452.553401213 Force two-norm initial, final = 0.354184 0.000190131 Force max component initial, final = 0.341051 0.000105183 Final line search alpha, max atom move = 1 0.000105183 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25927 | 0.25927 | 0.25927 | 0.0 | 69.77 Neigh | 0.056445 | 0.056445 | 0.056445 | 0.0 | 15.19 Comm | 0.012988 | 0.012988 | 0.012988 | 0.0 | 3.50 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.10 Other | | 0.04248 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 140 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354370 -452.52596 -452.52596 147.93241 164.07545 17.727993 261.99378 -452.52596 0 354400 -452.52631 -452.52631 -11.306623 6.086137 -20.135718 -19.870289 -452.52631 0 354500 -452.52634 -452.52634 -2.2118969 -4.825704 -1.7125852 -0.097401368 -452.52634 0 354600 -452.52634 -452.52634 -0.37781708 -0.6336022 -0.17057523 -0.32927382 -452.52634 0 354700 -452.52634 -452.52634 0.17416269 0.28535578 0.15283187 0.084300413 -452.52634 0 354708 -452.52634 -452.52634 0.023150852 0.01811341 0.021429594 0.02990955 -452.52634 0 Loop time of 0.353827 on 1 procs for 338 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 = -452.52595658 -452.526336837 -452.526336837 Force two-norm initial, final = 0.337959 5.09952e-05 Force max component initial, final = 0.278773 3.1825e-05 Final line search alpha, max atom move = 1 3.1825e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25516 | 0.25516 | 0.25516 | 0.0 | 72.11 Neigh | 0.050809 | 0.050809 | 0.050809 | 0.0 | 14.36 Comm | 0.01359 | 0.01359 | 0.01359 | 0.0 | 3.84 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.11 Other | | 0.03381 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 104 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 : 354708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354708 -452.51584 -452.51584 297.27073 598.59299 15.429698 277.78951 -452.51584 0 354800 -452.51644 -452.51644 1.9485488 2.8417884 3.0050738 -0.0012157971 -452.51644 0 354900 -452.51645 -452.51645 -1.5081323 4.3523056 6.8778634 -15.754566 -452.51645 0 355000 -452.51645 -452.51645 0.64176825 1.1437862 -0.21835859 0.99987718 -452.51645 0 355100 -452.51645 -452.51645 0.055720658 -0.095751981 0.16996651 0.092947441 -452.51645 0 355200 -452.51645 -452.51645 0.02529427 0.035267763 0.087394118 -0.04677907 -452.51645 0 355274 -452.51645 -452.51645 0.0064954447 0.0096460361 0.029439141 -0.019598843 -452.51645 0 Loop time of 0.542674 on 1 procs for 566 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 = -452.515835196 -452.516450306 -452.516450306 Force two-norm initial, final = 0.707125 3.98132e-05 Force max component initial, final = 0.636986 3.13416e-05 Final line search alpha, max atom move = 1 3.13416e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40877 | 0.40877 | 0.40877 | 0.0 | 75.33 Neigh | 0.060983 | 0.060983 | 0.060983 | 0.0 | 11.24 Comm | 0.019711 | 0.019711 | 0.019711 | 0.0 | 3.63 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.11 Other | | 0.0525 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 128 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 : 355274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355274 -452.51673 -452.51673 21.100023 63.799892 -9.8754312 9.3756091 -452.51673 0 355300 -452.51673 -452.51673 -0.97619036 0.57021374 -1.987556 -1.5112288 -452.51673 0 355400 -452.51673 -452.51673 -1.4997652 -1.578439 -0.96381018 -1.9570464 -452.51673 0 355500 -452.51673 -452.51673 -0.2104174 -0.15828848 -0.27275276 -0.20021096 -452.51673 0 355600 -452.51673 -452.51673 0.012885402 0.016019045 0.009534026 0.013103134 -452.51673 0 355700 -452.51673 -452.51673 0.0041143286 0.0036219837 0.0041385209 0.0045824811 -452.51673 0 355800 -452.51673 -452.51673 5.1591416e-06 4.7732464e-06 5.283114e-06 5.4210644e-06 -452.51673 0 355900 -452.51673 -452.51673 -1.5185223e-08 -1.9355518e-08 -3.4954467e-08 8.7543157e-09 -452.51673 0 356000 -452.51673 -452.51673 2.6063204e-09 1.8802021e-08 -4.2584746e-09 -6.7245847e-09 -452.51673 0 356046 -452.51673 -452.51673 2.4305269e-09 -4.0831929e-09 -1.8512613e-10 1.15599e-08 -452.51673 0 Loop time of 0.613638 on 1 procs for 772 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 = -452.516731315 -452.516734395 -452.516734395 Force two-norm initial, final = 0.0696079 1.32694e-11 Force max component initial, final = 0.067904 1.23037e-11 Final line search alpha, max atom move = 1 1.23037e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5276 | 0.5276 | 0.5276 | 0.0 | 85.98 Neigh | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.23 Comm | 0.019525 | 0.019525 | 0.019525 | 0.0 | 3.18 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.13 Other | | 0.06421 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 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 : 356046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356046 -452.52933 -452.52933 -367.36633 -734.81648 -35.341129 -331.94139 -452.52933 0 356100 -452.53011 -452.53011 -6.4478671 7.8332687 -0.67188048 -26.50499 -452.53011 0 356200 -452.53014 -452.53014 -1.0056493 -0.41957589 -0.42416678 -2.1732053 -452.53014 0 356300 -452.53014 -452.53014 -0.033389978 -0.3877329 0.73203021 -0.44446725 -452.53014 0 356400 -452.53014 -452.53014 -0.81721503 -0.91349112 -0.27524481 -1.2629092 -452.53014 0 356500 -452.53014 -452.53014 0.052477404 0.0053418311 0.13198587 0.020104513 -452.53014 0 356584 -452.53014 -452.53014 0.0077421581 0.015657265 0.005773294 0.0017959155 -452.53014 0 Loop time of 0.50556 on 1 procs for 538 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 = -452.529327114 -452.530143616 -452.530143616 Force two-norm initial, final = 0.864511 1.83265e-05 Force max component initial, final = 0.782093 1.66697e-05 Final line search alpha, max atom move = 1 1.66697e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38375 | 0.38375 | 0.38375 | 0.0 | 75.91 Neigh | 0.054425 | 0.054425 | 0.054425 | 0.0 | 10.77 Comm | 0.017934 | 0.017934 | 0.017934 | 0.0 | 3.55 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.11 Other | | 0.0488 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15533 Ave neighs/atom = 133.905 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356584 -452.55866 -452.55866 -136.3536 -112.5204 -35.24521 -261.29518 -452.55866 0 356600 -452.55898 -452.55898 -39.504447 -53.335924 -42.935196 -22.242221 -452.55898 0 356700 -452.55903 -452.55903 -1.5191841 -0.65556602 -0.84694723 -3.0550389 -452.55903 0 356800 -452.55904 -452.55904 -0.40761625 -0.28237484 -1.4598677 0.5193938 -452.55904 0 356900 -452.55904 -452.55904 0.070509656 -0.071807591 0.20105982 0.082276733 -452.55904 0 357000 -452.55904 -452.55904 0.051003923 -0.004291059 0.081751659 0.07555117 -452.55904 0 357100 -452.55904 -452.55904 -0.020731902 -0.0017913914 -0.033187984 -0.027216331 -452.55904 0 357200 -452.55904 -452.55904 0.00065581699 -0.00038295111 -5.99577e-05 0.0024103598 -452.55904 0 357300 -452.55904 -452.55904 -1.4250238e-07 -5.0694796e-07 -3.4649949e-07 4.2594032e-07 -452.55904 0 357400 -452.55904 -452.55904 -1.0914661e-07 -1.095209e-07 -8.8599347e-08 -1.2931958e-07 -452.55904 0 357500 -452.55904 -452.55904 9.5065255e-09 3.8763008e-08 -8.3547178e-08 7.3303746e-08 -452.55904 0 357600 -452.55904 -452.55904 1.0497405e-07 1.1150015e-07 7.9700872e-08 1.2372111e-07 -452.55904 0 357643 -452.55904 -452.55904 4.8393812e-09 7.499761e-09 6.1038964e-09 9.1448627e-10 -452.55904 0 Loop time of 0.924399 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.558656388 -452.559037513 -452.559037513 Force two-norm initial, final = 0.314247 1.29509e-11 Force max component initial, final = 0.278051 7.9803e-12 Final line search alpha, max atom move = 1 7.9803e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74082 | 0.74082 | 0.74082 | 0.0 | 80.14 Neigh | 0.057012 | 0.057012 | 0.057012 | 0.0 | 6.17 Comm | 0.031412 | 0.031412 | 0.031412 | 0.0 | 3.40 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.12 Other | | 0.09383 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 130 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 : 357643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357643 -452.59627 -452.59627 -113.82951 4.9025463 -21.953217 -324.43785 -452.59627 0 357700 -452.59683 -452.59683 4.8545556 2.2613256 -11.290962 23.593303 -452.59683 0 357800 -452.59686 -452.59686 9.299211 2.4895579 21.113345 4.2947304 -452.59686 0 357900 -452.59686 -452.59686 -0.11332253 0.018534208 -0.18379602 -0.17470577 -452.59686 0 358000 -452.59686 -452.59686 0.028558011 0.071025578 0.021745687 -0.0070972316 -452.59686 0 358100 -452.59686 -452.59686 -0.067004517 -0.22301651 0.088958791 -0.066955832 -452.59686 0 358200 -452.59686 -452.59686 -0.02864693 -0.043657185 -0.018662663 -0.023620943 -452.59686 0 358300 -452.59686 -452.59686 -0.0012527985 -0.0016203139 -0.00074085888 -0.0013972227 -452.59686 0 358391 -452.59686 -452.59686 -1.257005e-06 3.7627908e-05 -2.5143761e-05 -1.6255162e-05 -452.59686 0 Loop time of 0.731221 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 = -452.596270317 -452.596860486 -452.596860486 Force two-norm initial, final = 0.358228 6.45519e-08 Force max component initial, final = 0.345214 4.0032e-08 Final line search alpha, max atom move = 1 4.0032e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55963 | 0.55963 | 0.55963 | 0.0 | 76.53 Neigh | 0.071439 | 0.071439 | 0.071439 | 0.0 | 9.77 Comm | 0.026198 | 0.026198 | 0.026198 | 0.0 | 3.58 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.12 Other | | 0.07295 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 170 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 : 358391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358391 -452.64221 -452.64221 -90.208855 62.144342 47.451177 -380.22208 -452.64221 0 358400 -452.64246 -452.64246 293.8198 389.93623 402.27981 89.243358 -452.64246 0 358500 -452.64305 -452.64305 -17.414163 -6.3423659 -18.577904 -27.322218 -452.64305 0 358600 -452.64306 -452.64306 0.13545454 0.57941048 0.097737521 -0.27078437 -452.64306 0 358700 -452.64306 -452.64306 -0.054997199 -0.025580388 -0.065358382 -0.074052827 -452.64306 0 358788 -452.64306 -452.64306 0.007593484 0.053332771 -0.017277343 -0.013274976 -452.64306 0 Loop time of 0.400631 on 1 procs for 397 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.642209282 -452.643060079 -452.643060079 Force two-norm initial, final = 0.42713 7.78591e-05 Force max component initial, final = 0.40454 5.67342e-05 Final line search alpha, max atom move = 1 5.67342e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28195 | 0.28195 | 0.28195 | 0.0 | 70.38 Neigh | 0.066797 | 0.066797 | 0.066797 | 0.0 | 16.67 Comm | 0.015328 | 0.015328 | 0.015328 | 0.0 | 3.83 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.11 Other | | 0.03605 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 158 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358788 -452.69792 -452.69792 23.940769 193.85601 241.86389 -363.89759 -452.69792 0 358800 -452.69859 -452.69859 -72.841859 -67.553424 -67.583758 -83.388393 -452.69859 0 358900 -452.69878 -452.69878 0.1100744 -3.8149841 -2.8911978 7.0364051 -452.69878 0 359000 -452.69881 -452.69881 3.9040916 -3.4114696 8.2304178 6.8933265 -452.69881 0 359100 -452.69881 -452.69881 0.47215382 -0.71753065 0.12589082 2.0081013 -452.69881 0 359200 -452.69881 -452.69881 0.21965869 0.22867656 0.1792818 0.25101772 -452.69881 0 359300 -452.69881 -452.69881 0.015292216 0.010160044 0.031203926 0.0045126781 -452.69881 0 359400 -452.69881 -452.69881 0.032275682 -0.027411751 0.085703311 0.038535487 -452.69881 0 359500 -452.69881 -452.69881 0.001855586 -0.000890706 0.0058791853 0.00057827859 -452.69881 0 359600 -452.69881 -452.69881 1.3932683e-06 -1.8151403e-07 1.8916706e-05 -1.4555387e-05 -452.69881 0 359700 -452.69881 -452.69881 -6.4659461e-09 2.9038137e-09 5.0237838e-09 -2.7325436e-08 -452.69881 0 359800 -452.69881 -452.69881 2.3296943e-08 3.5570338e-08 1.5270026e-08 1.9050465e-08 -452.69881 0 359812 -452.69881 -452.69881 3.900498e-08 1.0885291e-07 1.2708185e-08 -4.5461569e-09 -452.69881 0 Loop time of 0.923386 on 1 procs for 1024 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.697922518 -452.698808295 -452.698808295 Force two-norm initial, final = 0.519655 1.17009e-10 Force max component initial, final = 0.387142 1.15788e-10 Final line search alpha, max atom move = 1 1.15788e-10 Iterations, force evaluations = 1024 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70606 | 0.70606 | 0.70606 | 0.0 | 76.46 Neigh | 0.093212 | 0.093212 | 0.093212 | 0.0 | 10.09 Comm | 0.033184 | 0.033184 | 0.033184 | 0.0 | 3.59 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.11 Other | | 0.0897 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 208 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359812 -452.75756 -452.75756 -240.35179 -61.562562 -220.37363 -439.11917 -452.75756 0 359900 -452.75964 -452.75964 -30.32432 -11.945446 -2.5254069 -76.502107 -452.75964 0 360000 -452.75969 -452.75969 1.3946623 5.846314 7.8077893 -9.4701162 -452.75969 0 360100 -452.75969 -452.75969 2.6209463 8.1187344 -4.5224229 4.2665274 -452.75969 0 360200 -452.7597 -452.7597 11.641011 13.572791 13.617141 7.7331009 -452.7597 0 360300 -452.7597 -452.7597 -1.3507459 -0.27763331 -0.36967388 -3.4049304 -452.7597 0 360400 -452.7597 -452.7597 -0.38273696 0.42116282 0.25394669 -1.8233204 -452.7597 0 360500 -452.7597 -452.7597 1.9499318 2.5088541 2.337109 1.0038322 -452.7597 0 360600 -452.7597 -452.7597 0.085450862 -0.023550527 -0.061302462 0.34120558 -452.7597 0 360700 -452.7597 -452.7597 -2.7965704 -3.8968981 -1.2780144 -3.2147988 -452.7597 0 360800 -452.7597 -452.7597 0.024719446 -0.41021504 0.75581893 -0.27144555 -452.7597 0 360900 -452.7597 -452.7597 0.0033537101 -0.06280304 0.049621923 0.023242248 -452.7597 0 361000 -452.7597 -452.7597 0.013128517 0.030658143 0.026054646 -0.017327238 -452.7597 0 361100 -452.7597 -452.7597 0.003550478 0.000641685 -0.0014046379 0.011414387 -452.7597 0 361200 -452.7597 -452.7597 4.1371329e-05 6.1337634e-05 6.9234193e-05 -6.4578401e-06 -452.7597 0 361300 -452.7597 -452.7597 4.0265565e-06 3.6934788e-06 3.6946392e-06 4.6915514e-06 -452.7597 0 361396 -452.7597 -452.7597 2.9728557e-10 -3.7850443e-08 -1.0227205e-08 4.8969505e-08 -452.7597 0 Loop time of 1.48313 on 1 procs for 1584 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 = -452.75755921 -452.759704862 -452.759704862 Force two-norm initial, final = 0.555747 6.86047e-11 Force max component initial, final = 0.467155 5.20995e-11 Final line search alpha, max atom move = 1 5.20995e-11 Iterations, force evaluations = 1584 3175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1085 | 1.1085 | 1.1085 | 0.0 | 74.74 Neigh | 0.17596 | 0.17596 | 0.17596 | 0.0 | 11.86 Comm | 0.054351 | 0.054351 | 0.054351 | 0.0 | 3.66 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 0.11 Other | | 0.1424 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 396 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361396 -452.82858 -452.82858 -812.15686 -631.64177 -279.78453 -1525.0443 -452.82858 0 361400 -452.82994 -452.82994 47.953283 742.6047 102.64426 -701.38911 -452.82994 0 361500 -452.8398 -452.8398 -16.440011 -6.9219111 -6.0798587 -36.318264 -452.8398 0 361600 -452.84037 -452.84037 2.5818846 0.1103769 -11.357072 18.992349 -452.84037 0 361700 -452.84038 -452.84038 4.5059682 5.8946413 6.1213327 1.5019306 -452.84038 0 361800 -452.84039 -452.84039 -13.069735 -20.681135 -5.0765741 -13.451494 -452.84039 0 361900 -452.84039 -452.84039 -0.062415504 -0.39125668 -0.26167153 0.4656817 -452.84039 0 362000 -452.84039 -452.84039 0.0095233902 -0.03141683 0.075496311 -0.015509311 -452.84039 0 362100 -452.84039 -452.84039 0.002816921 -0.032971625 0.05657791 -0.015155522 -452.84039 0 362200 -452.84039 -452.84039 -0.0078326942 -0.0047266206 -0.008876949 -0.009894513 -452.84039 0 362207 -452.84039 -452.84039 0.0009502548 0.00071727492 0.0002820678 0.0018514217 -452.84039 0 Loop time of 0.826517 on 1 procs for 811 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 = -452.82857626 -452.840388443 -452.840388443 Force two-norm initial, final = 1.80635 2.62816e-06 Force max component initial, final = 1.62212 1.97008e-06 Final line search alpha, max atom move = 1 1.97008e-06 Iterations, force evaluations = 811 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57789 | 0.57789 | 0.57789 | 0.0 | 69.92 Neigh | 0.14058 | 0.14058 | 0.14058 | 0.0 | 17.01 Comm | 0.032159 | 0.032159 | 0.032159 | 0.0 | 3.89 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.10 Other | | 0.07487 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 327 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362207 -452.93235 -452.93235 -321.17479 -115.59948 3.8702887 -851.79519 -452.93235 0 362300 -452.93662 -452.93662 14.252679 18.227296 23.012292 1.518448 -452.93662 0 362400 -452.93678 -452.93678 -6.1489197 -9.81379 -8.6393779 0.0064089578 -452.93678 0 362500 -452.93679 -452.93679 -3.0864633 -2.0254038 -1.9196902 -5.3142959 -452.93679 0 362600 -452.9368 -452.9368 -1.2547804 -1.9576886 -2.1136902 0.30703762 -452.9368 0 362700 -452.9368 -452.9368 -2.4249292 -0.44308886 -5.0631469 -1.7685517 -452.9368 0 362800 -452.9368 -452.9368 0.15878193 0.76556168 -0.30937661 0.020160704 -452.9368 0 362900 -452.9368 -452.9368 0.074040201 -0.056736656 0.18635753 0.092499733 -452.9368 0 363000 -452.9368 -452.9368 0.0011032816 5.8087036e-05 0.0020155143 0.0012362435 -452.9368 0 363100 -452.9368 -452.9368 0.00036056634 0.00032745057 0.00044957052 0.00030467794 -452.9368 0 363200 -452.9368 -452.9368 5.2760348e-06 2.1266771e-06 6.9465096e-06 6.7549175e-06 -452.9368 0 363227 -452.9368 -452.9368 -3.3369555e-07 6.7411164e-07 -1.2588461e-06 -4.1635214e-07 -452.9368 0 Loop time of 0.99705 on 1 procs for 1020 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 = -452.932347993 -452.936800382 -452.936800382 Force two-norm initial, final = 0.942366 2.02788e-09 Force max component initial, final = 0.905482 1.33771e-09 Final line search alpha, max atom move = 1 1.33771e-09 Iterations, force evaluations = 1020 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70684 | 0.70684 | 0.70684 | 0.0 | 70.89 Neigh | 0.15996 | 0.15996 | 0.15996 | 0.0 | 16.04 Comm | 0.038075 | 0.038075 | 0.038075 | 0.0 | 3.82 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.11 Other | | 0.09087 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 366 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363227 -453.02927 -453.02927 -402.91715 -43.167697 -428.78698 -736.79678 -453.02927 0 363300 -453.03347 -453.03347 -103.30803 -117.3872 -104.63737 -87.899514 -453.03347 0 363400 -453.03359 -453.03359 1.0183857 6.3952467 -7.8307568 4.4906673 -453.03359 0 363500 -453.03366 -453.03366 -1.3369033 1.1619335 -3.3601482 -1.8124951 -453.03366 0 363600 -453.03366 -453.03366 -3.0642124 -7.3622987 -2.2557722 0.42543362 -453.03366 0 363700 -453.03366 -453.03366 0.057274022 -1.0747297 0.93327945 0.31327235 -453.03366 0 363800 -453.03367 -453.03367 -0.004192588 0.017577751 -0.014870507 -0.015285008 -453.03367 0 363900 -453.03367 -453.03367 -0.02614385 -0.0017426892 -0.038342766 -0.038346095 -453.03367 0 364000 -453.03367 -453.03367 1.3803189e-05 -0.000150556 0.00025886894 -6.6903373e-05 -453.03367 0 364100 -453.03367 -453.03367 4.0629268e-06 8.1059434e-06 1.9356036e-05 -1.5273199e-05 -453.03367 0 364200 -453.03367 -453.03367 -3.4877164e-08 6.9470699e-08 -1.7732267e-08 -1.5636992e-07 -453.03367 0 364300 -453.03367 -453.03367 -2.221634e-08 -1.1553885e-08 -1.5121508e-08 -3.9973627e-08 -453.03367 0 364381 -453.03367 -453.03367 -2.0564144e-08 -1.0998736e-08 -1.6089558e-08 -3.4604139e-08 -453.03367 0 Loop time of 1.18383 on 1 procs for 1154 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 = -453.029271131 -453.033665006 -453.033665006 Force two-norm initial, final = 0.940083 4.32848e-11 Force max component initial, final = 0.783044 3.67812e-11 Final line search alpha, max atom move = 1 3.67812e-11 Iterations, force evaluations = 1154 2315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88388 | 0.88388 | 0.88388 | 0.0 | 74.66 Neigh | 0.13739 | 0.13739 | 0.13739 | 0.0 | 11.61 Comm | 0.042108 | 0.042108 | 0.042108 | 0.0 | 3.56 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.11 Other | | 0.1189 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 286 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364381 -453.11997 -453.11997 -217.7002 36.468488 -249.35263 -440.21647 -453.11997 0 364400 -453.12214 -453.12214 -52.227064 -58.017005 -58.38319 -40.280997 -453.12214 0 364500 -453.1226 -453.1226 -32.734855 -20.022741 -39.850231 -38.331594 -453.1226 0 364600 -453.12266 -453.12266 0.50930695 -1.9288432 0.1573584 3.2994056 -453.12266 0 364700 -453.12266 -453.12266 2.2065044 2.0566502 2.0013508 2.5615122 -453.12266 0 364800 -453.12266 -453.12266 -0.98098652 -0.36891009 -1.5431052 -1.0309443 -453.12266 0 364900 -453.12266 -453.12266 0.078534141 0.032808748 0.027742477 0.1750512 -453.12266 0 365000 -453.12266 -453.12266 0.17476994 0.058264611 0.24248009 0.22356511 -453.12266 0 365100 -453.12266 -453.12266 -0.15046893 -0.13923401 -0.12616461 -0.18600818 -453.12266 0 365200 -453.12266 -453.12266 -5.8153762e-05 -8.5259555e-05 0.00060380931 -0.00069301105 -453.12266 0 365243 -453.12266 -453.12266 0.00010582096 0.00011434198 7.809632e-05 0.0001250246 -453.12266 0 Loop time of 0.752992 on 1 procs for 862 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 = -453.119968477 -453.122658931 -453.122658931 Force two-norm initial, final = 0.576725 1.98778e-07 Force max component initial, final = 0.467723 1.32856e-07 Final line search alpha, max atom move = 1 1.32856e-07 Iterations, force evaluations = 862 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55093 | 0.55093 | 0.55093 | 0.0 | 73.17 Neigh | 0.10419 | 0.10419 | 0.10419 | 0.0 | 13.84 Comm | 0.027854 | 0.027854 | 0.027854 | 0.0 | 3.70 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.11 Other | | 0.06905 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 246 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365243 -453.19607 -453.19607 100.37923 249.68508 -75.816978 127.26958 -453.19607 0 365300 -453.19715 -453.19715 6.7620798 -5.095286 -1.0582313 26.439757 -453.19715 0 365400 -453.19722 -453.19722 -0.15734265 2.5072361 2.9965844 -5.9758485 -453.19722 0 365500 -453.19724 -453.19724 0.97700187 -2.1063482 -0.32351487 5.3608687 -453.19724 0 365600 -453.19725 -453.19725 6.692449 9.6275444 10.959351 -0.50954896 -453.19725 0 365700 -453.19727 -453.19727 -43.735027 -55.807875 -49.766791 -25.630415 -453.19727 0 365800 -453.19727 -453.19727 -0.40004515 -0.49464377 -0.34589311 -0.35959856 -453.19727 0 365900 -453.19727 -453.19727 -0.0028851525 -0.029267075 0.052497131 -0.031885513 -453.19727 0 366000 -453.19727 -453.19727 -0.00063831704 -0.0037461163 0.00023360327 0.0015975619 -453.19727 0 366100 -453.19727 -453.19727 -4.7029306e-05 -2.4581463e-05 -0.00022018832 0.00010368186 -453.19727 0 366166 -453.19727 -453.19727 -2.3367208e-05 -2.0935509e-05 -1.007698e-06 -4.8158416e-05 -453.19727 0 Loop time of 0.873342 on 1 procs for 923 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 = -453.196065636 -453.19726688 -453.19726688 Force two-norm initial, final = 0.339715 8.24491e-08 Force max component initial, final = 0.265243 5.11576e-08 Final line search alpha, max atom move = 1 5.11576e-08 Iterations, force evaluations = 923 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62696 | 0.62696 | 0.62696 | 0.0 | 71.79 Neigh | 0.13254 | 0.13254 | 0.13254 | 0.0 | 15.18 Comm | 0.034274 | 0.034274 | 0.034274 | 0.0 | 3.92 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.11 Other | | 0.07843 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 332 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366166 -453.25799 -453.25799 -441.54397 -439.10427 -341.17395 -544.3537 -453.25799 0 366200 -453.26132 -453.26132 -23.433888 -24.756771 -7.0116078 -38.533284 -453.26132 0 366300 -453.26171 -453.26171 2.8548442 -2.440596 -6.9501055 17.955234 -453.26171 0 366400 -453.26175 -453.26175 -4.876054 -6.553162 -7.3426831 -0.73231695 -453.26175 0 366500 -453.26181 -453.26181 66.973097 111.35576 78.537437 11.026091 -453.26181 0 366600 -453.26183 -453.26183 18.697522 16.671872 15.827383 23.593312 -453.26183 0 366700 -453.26188 -453.26188 0.39517852 -0.7119024 -1.3093537 3.2067917 -453.26188 0 366800 -453.26189 -453.26189 6.189383 8.7125391 9.9870061 -0.13139635 -453.26189 0 366900 -453.2619 -453.2619 -14.782599 -10.103716 -7.2813656 -26.962715 -453.2619 0 367000 -453.2619 -453.2619 -0.21934843 -5.8971803 -1.0419963 6.2811313 -453.2619 0 367100 -453.26191 -453.26191 -0.26201231 1.939254 3.1710524 -5.8963433 -453.26191 0 367200 -453.26191 -453.26191 -0.19672582 -0.26166027 -0.011587583 -0.31692961 -453.26191 0 367300 -453.26191 -453.26191 -1.0640799 -2.9101877 1.1208292 -1.4028811 -453.26191 0 367400 -453.26191 -453.26191 -0.10990132 0.05833012 -0.13000122 -0.25803285 -453.26191 0 367500 -453.26191 -453.26191 -0.022244176 -0.030482973 -0.013504676 -0.022744879 -453.26191 0 367600 -453.26191 -453.26191 -0.0001549757 -9.9833324e-05 -0.00021151503 -0.00015357875 -453.26191 0 367700 -453.26191 -453.26191 3.8152583e-08 2.9951094e-07 1.6483017e-07 -3.4988336e-07 -453.26191 0 367800 -453.26191 -453.26191 2.6620486e-09 -1.5146104e-08 2.0158207e-08 2.9740428e-09 -453.26191 0 367825 -453.26191 -453.26191 2.4411847e-10 1.5659512e-08 -1.3099754e-08 -1.8274031e-09 -453.26191 0 Loop time of 1.50407 on 1 procs for 1659 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 = -453.25798902 -453.261913066 -453.261913066 Force two-norm initial, final = 0.853532 2.58163e-11 Force max component initial, final = 0.578298 1.66328e-11 Final line search alpha, max atom move = 1 1.66328e-11 Iterations, force evaluations = 1659 3453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0177 | 1.0177 | 1.0177 | 0.0 | 67.66 Neigh | 0.30237 | 0.30237 | 0.30237 | 0.0 | 20.10 Comm | 0.05982 | 0.05982 | 0.05982 | 0.0 | 3.98 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.02 Modify | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.10 Other | | 0.1223 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 801 Dangerous builds = 612 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367825 -453.30363 -453.30363 -378.15024 -366.10395 -62.708958 -705.63781 -453.30363 0 367900 -453.30562 -453.30562 -46.138873 -98.028769 -38.903458 -1.4843909 -453.30562 0 368000 -453.30574 -453.30574 -16.645599 -16.366343 -17.032839 -16.537615 -453.30574 0 368100 -453.30577 -453.30577 -21.772951 -20.969443 -25.219608 -19.129802 -453.30577 0 368200 -453.30578 -453.30578 36.688192 15.403647 30.507411 64.153519 -453.30578 0 368300 -453.30579 -453.30579 2.3904986 0.60285715 4.0340049 2.5346336 -453.30579 0 368400 -453.3058 -453.3058 -0.56461953 -0.51075246 -0.42049961 -0.76260652 -453.3058 0 368500 -453.3058 -453.3058 -0.10996135 -0.081144354 -0.14710322 -0.10163647 -453.3058 0 368600 -453.3058 -453.3058 -0.01528872 -0.0060175891 -0.021219333 -0.018629239 -453.3058 0 368700 -453.3058 -453.3058 -0.010059958 -0.027123811 0.011689147 -0.01474521 -453.3058 0 368800 -453.3058 -453.3058 -0.016251825 -0.020068496 -0.013290314 -0.015396666 -453.3058 0 368900 -453.3058 -453.3058 -0.00017685748 0.0044568457 -0.0030362164 -0.0019512018 -453.3058 0 369000 -453.3058 -453.3058 -0.00015290598 -0.00093690273 -0.00015953855 0.00063772333 -453.3058 0 369100 -453.3058 -453.3058 -0.00012129395 -2.8650818e-05 -0.00021785456 -0.00011737647 -453.3058 0 369150 -453.3058 -453.3058 -1.8498877e-05 -2.998982e-05 6.6200447e-05 -9.1707258e-05 -453.3058 0 Loop time of 1.14119 on 1 procs for 1325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.303633408 -453.305796362 -453.305796362 Force two-norm initial, final = 0.86026 1.26816e-07 Force max component initial, final = 0.749466 9.7419e-08 Final line search alpha, max atom move = 1 9.7419e-08 Iterations, force evaluations = 1325 2746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83739 | 0.83739 | 0.83739 | 0.0 | 73.38 Neigh | 0.15844 | 0.15844 | 0.15844 | 0.0 | 13.88 Comm | 0.042738 | 0.042738 | 0.042738 | 0.0 | 3.75 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.11 Other | | 0.1011 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 426 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369150 -453.32329 -453.32329 -136.27178 -232.61921 51.905346 -228.10149 -453.32329 0 369200 -453.32356 -453.32356 -25.003289 -29.968722 -29.488067 -15.553078 -453.32356 0 369300 -453.32358 -453.32358 -3.9697716 -2.7252173 -5.5108118 -3.6732856 -453.32358 0 369400 -453.32358 -453.32358 -6.2370135 -6.1053855 -6.3717036 -6.2339514 -453.32358 0 369500 -453.32358 -453.32358 1.3209977 1.0068836 1.7067628 1.2493468 -453.32358 0 369600 -453.32358 -453.32358 0.41327914 0.22157594 0.29347199 0.72478948 -453.32358 0 369700 -453.32358 -453.32358 0.0017348195 0.0027725728 -1.649313e-05 0.0024483788 -453.32358 0 369800 -453.32358 -453.32358 0.00058854849 0.0018667104 -0.0016112222 0.0015101573 -453.32358 0 369900 -453.32358 -453.32358 6.5876012e-05 9.0279963e-05 0.00013924924 -3.1901163e-05 -453.32358 0 370000 -453.32358 -453.32358 1.7622895e-06 5.0047358e-07 -1.504771e-07 4.9368721e-06 -453.32358 0 370100 -453.32358 -453.32358 3.4752054e-07 7.5142812e-07 -5.7015261e-07 8.6128612e-07 -453.32358 0 370180 -453.32358 -453.32358 -2.1409525e-08 4.2528963e-09 -6.2623488e-08 -5.857984e-09 -453.32358 0 Loop time of 0.800194 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.323293799 -453.323581729 -453.323581729 Force two-norm initial, final = 0.355387 8.63697e-11 Force max component initial, final = 0.247022 6.64857e-11 Final line search alpha, max atom move = 1 6.64857e-11 Iterations, force evaluations = 1030 2083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62858 | 0.62858 | 0.62858 | 0.0 | 78.55 Neigh | 0.065951 | 0.065951 | 0.065951 | 0.0 | 8.24 Comm | 0.028278 | 0.028278 | 0.028278 | 0.0 | 3.53 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.13 Other | | 0.0762 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 172 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370180 -453.31606 -453.31606 90.197919 -172.87735 183.99624 259.47487 -453.31606 0 370200 -453.31644 -453.31644 -62.665042 -55.756536 -51.237314 -81.001278 -453.31644 0 370300 -453.3165 -453.3165 -0.94776851 -0.09297368 0.21044794 -2.9607798 -453.3165 0 370400 -453.31651 -453.31651 -13.333956 -13.558649 -14.0629 -12.380318 -453.31651 0 370500 -453.31652 -453.31652 1.8093705 0.39526672 2.5163619 2.5164828 -453.31652 0 370600 -453.31652 -453.31652 -0.045799448 -0.12565913 -0.11325647 0.10151726 -453.31652 0 370700 -453.31652 -453.31652 2.6455127 4.0147373 3.0187895 0.90301122 -453.31652 0 370800 -453.31652 -453.31652 -0.010253166 -0.0057828839 -0.012485514 -0.012491101 -453.31652 0 370868 -453.31652 -453.31652 -0.0028393155 -0.0016183793 -0.0039479774 -0.0029515896 -453.31652 0 Loop time of 0.57049 on 1 procs for 688 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.316062655 -453.316521951 -453.316521951 Force two-norm initial, final = 0.388185 5.5356e-06 Force max component initial, final = 0.275522 4.19164e-06 Final line search alpha, max atom move = 1 4.19164e-06 Iterations, force evaluations = 688 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.415 | 0.415 | 0.415 | 0.0 | 72.75 Neigh | 0.083533 | 0.083533 | 0.083533 | 0.0 | 14.64 Comm | 0.021427 | 0.021427 | 0.021427 | 0.0 | 3.76 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.11 Other | | 0.04975 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 232 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370868 -453.28809 -453.28809 -70.922399 -195.23642 78.742942 -96.273722 -453.28809 0 370900 -453.28824 -453.28824 -54.951939 -34.822346 -43.600441 -86.433029 -453.28824 0 371000 -453.28825 -453.28825 4.529351 8.5602973 -1.655146 6.6829017 -453.28825 0 371100 -453.28826 -453.28826 8.4737221 7.1207102 10.557323 7.7431337 -453.28826 0 371200 -453.28826 -453.28826 -2.234941 -3.4288965 -0.86129888 -2.4146277 -453.28826 0 371300 -453.28826 -453.28826 22.661591 18.283841 28.015668 21.685262 -453.28826 0 371400 -453.28827 -453.28827 -1.1781594 -2.0375516 -0.21025673 -1.2866698 -453.28827 0 371500 -453.28827 -453.28827 -2.0635739 -1.5759173 -2.4421499 -2.1726546 -453.28827 0 371600 -453.28827 -453.28827 -0.24515934 -0.28723675 -0.26435159 -0.18388967 -453.28827 0 371700 -453.28827 -453.28827 0.0040149644 0.0039339328 0.0044147202 0.0036962401 -453.28827 0 371800 -453.28827 -453.28827 0.015945267 0.014286577 0.034981226 -0.0014320015 -453.28827 0 371840 -453.28827 -453.28827 0.033135757 0.021298356 0.031697714 0.0464112 -453.28827 0 Loop time of 0.724202 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.288091788 -453.288269684 -453.288269684 Force two-norm initial, final = 0.249872 6.58676e-05 Force max component initial, final = 0.207316 4.92831e-05 Final line search alpha, max atom move = 1 4.92831e-05 Iterations, force evaluations = 972 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57401 | 0.57401 | 0.57401 | 0.0 | 79.26 Neigh | 0.056454 | 0.056454 | 0.056454 | 0.0 | 7.80 Comm | 0.025132 | 0.025132 | 0.025132 | 0.0 | 3.47 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.11 Other | | 0.06761 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 159 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371840 -453.24457 -453.24457 173.78931 94.394748 87.466791 339.5064 -453.24457 0 371900 -453.24593 -453.24593 -11.526173 -45.203689 87.314992 -76.689823 -453.24593 0 372000 -453.24605 -453.24605 2.3161768 -1.6548462 -1.9473147 10.550691 -453.24605 0 372100 -453.24606 -453.24606 -2.1519151 -7.2059012 -8.2601873 9.010343 -453.24606 0 372200 -453.24607 -453.24607 -5.9919973 -1.3026291 -2.3715682 -14.301795 -453.24607 0 372300 -453.24607 -453.24607 -2.4162153 0.22177425 0.45840783 -7.928828 -453.24607 0 372400 -453.24607 -453.24607 1.6553731 1.6509903 1.6355149 1.6796141 -453.24607 0 372500 -453.24608 -453.24608 -2.763091 -3.2946944 -3.3727138 -1.6218648 -453.24608 0 372600 -453.24608 -453.24608 4.760872 1.5178448 2.4266192 10.338152 -453.24608 0 372700 -453.24608 -453.24608 0.0041652098 -0.05442584 0.0019621515 0.064959318 -453.24608 0 372800 -453.24608 -453.24608 0.015459999 0.025238941 0.0032724766 0.01786858 -453.24608 0 372900 -453.24608 -453.24608 -0.0048699905 -0.025124862 0.0018047515 0.0087101387 -453.24608 0 373000 -453.24608 -453.24608 -0.0053888146 -0.0061725047 -0.0092495678 -0.00074437127 -453.24608 0 373100 -453.24608 -453.24608 -0.0042276584 -0.0038224539 -0.0048018234 -0.004058698 -453.24608 0 373200 -453.24608 -453.24608 -6.7352687e-05 -6.8427571e-05 -6.3192992e-05 -7.0437499e-05 -453.24608 0 373300 -453.24608 -453.24608 -2.473428e-07 -3.9268431e-07 -3.136951e-07 -3.5649002e-08 -453.24608 0 373400 -453.24608 -453.24608 3.1989409e-08 2.8181995e-08 7.5026133e-08 -7.239902e-09 -453.24608 0 373500 -453.24608 -453.24608 -6.6785234e-09 -9.7274667e-09 -1.7995968e-08 7.6878645e-09 -453.24608 0 373505 -453.24608 -453.24608 7.3621424e-09 1.3426098e-08 8.0756091e-09 5.847205e-10 -453.24608 0 Loop time of 1.34768 on 1 procs for 1665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.244567106 -453.246082135 -453.246082135 Force two-norm initial, final = 0.403438 1.71993e-11 Force max component initial, final = 0.3605 1.42589e-11 Final line search alpha, max atom move = 1 1.42589e-11 Iterations, force evaluations = 1665 3381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 75.01 Neigh | 0.16244 | 0.16244 | 0.16244 | 0.0 | 12.05 Comm | 0.049389 | 0.049389 | 0.049389 | 0.0 | 3.66 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.02 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.11 Other | | 0.1231 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 424 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373505 -453.19831 -453.19831 -34.736132 -127.01003 52.359166 -29.557535 -453.19831 0 373600 -453.19867 -453.19867 -1.2099986 -0.90713803 -1.3250497 -1.3978082 -453.19867 0 373700 -453.19867 -453.19867 0.90044239 4.1125764 1.3981628 -2.809412 -453.19867 0 373800 -453.19867 -453.19867 0.20383617 -0.33283107 1.0261324 -0.081792824 -453.19867 0 373900 -453.19868 -453.19868 0.099619339 0.23519731 0.16141569 -0.097754984 -453.19868 0 374000 -453.19868 -453.19868 -0.88601695 -1.0808347 -0.60019927 -0.97701688 -453.19868 0 374100 -453.19868 -453.19868 0.00021000247 -0.00021674109 0.0004204961 0.00042625241 -453.19868 0 374200 -453.19868 -453.19868 9.6061656e-06 1.5995821e-05 6.3568318e-06 6.4658443e-06 -453.19868 0 374300 -453.19868 -453.19868 -2.6082524e-08 9.3270668e-08 5.7409148e-08 -2.2892739e-07 -453.19868 0 374400 -453.19868 -453.19868 1.7648748e-07 2.4058341e-07 1.3524711e-07 1.5363194e-07 -453.19868 0 374479 -453.19868 -453.19868 1.7554493e-08 1.3814298e-08 1.5463568e-08 2.3385613e-08 -453.19868 0 Loop time of 0.735394 on 1 procs for 974 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 = -453.198306371 -453.198677755 -453.198677755 Force two-norm initial, final = 0.174051 3.6334e-11 Force max component initial, final = 0.134879 2.48343e-11 Final line search alpha, max atom move = 1 2.48343e-11 Iterations, force evaluations = 974 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58331 | 0.58331 | 0.58331 | 0.0 | 79.32 Neigh | 0.05564 | 0.05564 | 0.05564 | 0.0 | 7.57 Comm | 0.025584 | 0.025584 | 0.025584 | 0.0 | 3.48 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.12 Other | | 0.06982 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 140 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 : 374479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374479 -453.14506 -453.14506 53.104748 -55.771126 78.993284 136.09209 -453.14506 0 374500 -453.14571 -453.14571 -11.237099 -13.508773 -22.080204 1.8776787 -453.14571 0 374600 -453.14576 -453.14576 -2.5039531 -1.5843197 -1.2685213 -4.6590184 -453.14576 0 374700 -453.14577 -453.14577 -0.53873488 0.11387586 0.32436028 -2.0544408 -453.14577 0 374800 -453.14577 -453.14577 -0.85486552 -0.094788941 -0.90310556 -1.5667021 -453.14577 0 374900 -453.14577 -453.14577 0.32108839 0.23724813 0.10154351 0.62447354 -453.14577 0 375000 -453.14577 -453.14577 0.0047002061 -0.025908125 0.015980453 0.02402829 -453.14577 0 375100 -453.14577 -453.14577 0.0073666761 -0.0012486852 0.0097515452 0.013597168 -453.14577 0 375200 -453.14577 -453.14577 0.002784346 0.0028703638 0.003617429 0.0018652451 -453.14577 0 375201 -453.14577 -453.14577 -0.0062182129 -0.0057522472 -0.0050377102 -0.0078646812 -453.14577 0 Loop time of 0.543791 on 1 procs for 722 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 = -453.145059578 -453.145767942 -453.145767942 Force two-norm initial, final = 0.212861 1.38095e-05 Force max component initial, final = 0.144522 8.35141e-06 Final line search alpha, max atom move = 1 8.35141e-06 Iterations, force evaluations = 722 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42825 | 0.42825 | 0.42825 | 0.0 | 78.75 Neigh | 0.044629 | 0.044629 | 0.044629 | 0.0 | 8.21 Comm | 0.018807 | 0.018807 | 0.018807 | 0.0 | 3.46 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.03 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.12 Other | | 0.05128 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375201 -453.0901 -453.0901 154.62614 27.713749 112.12916 324.03549 -453.0901 0 375300 -453.09115 -453.09115 -11.560056 -24.744427 0.82898343 -10.764724 -453.09115 0 375400 -453.09116 -453.09116 0.47578103 -0.55828459 -1.9453924 3.9310201 -453.09116 0 375500 -453.09117 -453.09117 2.1518653 0.66991743 0.9430625 4.8426161 -453.09117 0 375600 -453.09117 -453.09117 -0.028224875 -0.083664658 -0.13415926 0.13314929 -453.09117 0 375700 -453.09117 -453.09117 0.075831632 0.10919777 0.097691707 0.020605418 -453.09117 0 375800 -453.09117 -453.09117 0.036187291 0.051808298 0.012125958 0.044627617 -453.09117 0 375900 -453.09117 -453.09117 0.020707256 0.0077949676 0.021247898 0.033078902 -453.09117 0 376000 -453.09117 -453.09117 -0.00019250789 0.00030876902 -0.00039504055 -0.00049125214 -453.09117 0 376100 -453.09117 -453.09117 -0.00066929492 -0.00070748541 -0.00067475249 -0.00062564687 -453.09117 0 376154 -453.09117 -453.09117 -0.00023330797 -0.00045214994 0.0001501375 -0.00039791146 -453.09117 0 Loop time of 0.745541 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.090096269 -453.091170812 -453.091170812 Force two-norm initial, final = 0.39001 8.05153e-07 Force max component initial, final = 0.344121 4.80257e-07 Final line search alpha, max atom move = 1 4.80257e-07 Iterations, force evaluations = 953 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57104 | 0.57104 | 0.57104 | 0.0 | 76.59 Neigh | 0.079297 | 0.079297 | 0.079297 | 0.0 | 10.64 Comm | 0.026521 | 0.026521 | 0.026521 | 0.0 | 3.56 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.11 Other | | 0.06774 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 204 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376154 -453.03883 -453.03883 273.06026 236.76109 143.30415 439.11553 -453.03883 0 376200 -453.04021 -453.04021 -5.7018514 3.8516004 0.11737359 -21.074528 -453.04021 0 376300 -453.04027 -453.04027 -5.0671486 -5.0307539 -4.8060864 -5.3646056 -453.04027 0 376400 -453.04027 -453.04027 -1.573187 -1.6450556 -1.7267013 -1.3478041 -453.04027 0 376500 -453.04027 -453.04027 0.037897433 0.18200284 0.32198111 -0.39029165 -453.04027 0 376600 -453.04027 -453.04027 0.18884478 0.25704606 0.26387596 0.045612315 -453.04027 0 376700 -453.04027 -453.04027 0.027844356 0.010479285 0.041169016 0.031884767 -453.04027 0 376800 -453.04027 -453.04027 0.025049728 0.061757213 0.020139023 -0.006747051 -453.04027 0 376900 -453.04027 -453.04027 -0.0041501292 -0.0011841486 -0.0086489864 -0.0026172527 -453.04027 0 377000 -453.04027 -453.04027 -0.00019645189 -0.00014252789 -0.00022481261 -0.00022201518 -453.04027 0 377068 -453.04027 -453.04027 -0.00041281053 -0.00033202372 -0.00049951623 -0.00040689164 -453.04027 0 Loop time of 0.721381 on 1 procs for 914 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 = -453.038827345 -453.040271512 -453.040271512 Force two-norm initial, final = 0.571534 7.83834e-07 Force max component initial, final = 0.466379 5.30674e-07 Final line search alpha, max atom move = 1 5.30674e-07 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54604 | 0.54604 | 0.54604 | 0.0 | 75.69 Neigh | 0.083062 | 0.083062 | 0.083062 | 0.0 | 11.51 Comm | 0.025911 | 0.025911 | 0.025911 | 0.0 | 3.59 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.12 Other | | 0.06536 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 216 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377068 -453.00147 -453.00147 409.77992 545.40259 174.33284 509.60433 -453.00147 0 377100 -453.00291 -453.00291 61.180294 106.00374 82.523781 -4.9866381 -453.00291 0 377200 -453.00304 -453.00304 3.1172288 4.0799668 3.9933865 1.2783332 -453.00304 0 377300 -453.00305 -453.00305 -5.2387641 2.8715549 3.5873594 -22.175207 -453.00305 0 377400 -453.00305 -453.00305 -1.2570181 -2.3901266 1.1972141 -2.5781418 -453.00305 0 377500 -453.00305 -453.00305 -0.91063031 0.17681465 -2.0813192 -0.8273864 -453.00305 0 377547 -453.00305 -453.00305 -0.040894391 -0.096470469 0.061527295 -0.08774 -453.00305 0 Loop time of 0.414999 on 1 procs for 479 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 = -453.001472609 -453.003050555 -453.003050555 Force two-norm initial, final = 0.829836 0.000162479 Force max component initial, final = 0.579357 0.000102477 Final line search alpha, max atom move = 1 0.000102477 Iterations, force evaluations = 479 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28513 | 0.28513 | 0.28513 | 0.0 | 68.71 Neigh | 0.079417 | 0.079417 | 0.079417 | 0.0 | 19.14 Comm | 0.01629 | 0.01629 | 0.01629 | 0.0 | 3.93 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.11 Other | | 0.03364 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 212 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377547 -452.97018 -452.97018 159.82086 92.776526 62.25562 324.43043 -452.97018 0 377600 -452.97072 -452.97072 48.775912 51.066905 51.793109 43.467721 -452.97072 0 377700 -452.97077 -452.97077 6.3082346 -3.2966756 12.781268 9.440111 -452.97077 0 377800 -452.97077 -452.97077 0.50051295 0.77310191 0.65608757 0.072349365 -452.97077 0 377900 -452.97077 -452.97077 0.001802849 -0.11274519 0.058805775 0.059347966 -452.97077 0 378000 -452.97077 -452.97077 -0.0015145381 -0.0048029397 -0.0036674273 0.0039267528 -452.97077 0 378100 -452.97077 -452.97077 -6.5567751e-05 -0.0010795483 -0.00037509505 0.0012579401 -452.97077 0 378200 -452.97077 -452.97077 1.1510758e-06 5.9015098e-06 -1.7149279e-08 -2.4311332e-06 -452.97077 0 378300 -452.97077 -452.97077 8.8934364e-06 9.7750701e-06 6.4377805e-06 1.0467459e-05 -452.97077 0 378378 -452.97077 -452.97077 2.0659594e-08 3.6310774e-08 1.3821904e-08 1.1846105e-08 -452.97077 0 Loop time of 0.682754 on 1 procs for 831 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.970175963 -452.970768813 -452.970768813 Force two-norm initial, final = 0.376024 5.38686e-11 Force max component initial, final = 0.34469 3.85816e-11 Final line search alpha, max atom move = 1 3.85816e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51787 | 0.51787 | 0.51787 | 0.0 | 75.85 Neigh | 0.077993 | 0.077993 | 0.077993 | 0.0 | 11.42 Comm | 0.024445 | 0.024445 | 0.024445 | 0.0 | 3.58 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.11 Other | | 0.06155 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 192 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378378 -452.94587 -452.94587 290.8159 466.50539 52.653709 353.2886 -452.94587 0 378400 -452.94648 -452.94648 26.172232 33.194456 32.098956 13.223284 -452.94648 0 378500 -452.94659 -452.94659 0.97433169 -1.5581204 -2.1231208 6.6042363 -452.94659 0 378600 -452.94661 -452.94661 1.8108839 1.7412381 2.0899333 1.6014802 -452.94661 0 378700 -452.94662 -452.94662 -1.1361235 -1.0415346 0.9700589 -3.3368949 -452.94662 0 378800 -452.94662 -452.94662 0.10869592 0.13163022 -0.031295558 0.22575311 -452.94662 0 378892 -452.94662 -452.94662 0.010507539 0.0016326438 0.0079064795 0.021983493 -452.94662 0 Loop time of 0.427414 on 1 procs for 514 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.945870526 -452.94661558 -452.94661558 Force two-norm initial, final = 0.631334 3.30803e-05 Force max component initial, final = 0.495682 2.33601e-05 Final line search alpha, max atom move = 1 2.33601e-05 Iterations, force evaluations = 514 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30297 | 0.30297 | 0.30297 | 0.0 | 70.89 Neigh | 0.072946 | 0.072946 | 0.072946 | 0.0 | 17.07 Comm | 0.016113 | 0.016113 | 0.016113 | 0.0 | 3.77 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.10 Other | | 0.03487 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 198 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378892 -452.93554 -452.93554 104.63021 110.40296 14.393502 189.09417 -452.93554 0 378900 -452.93562 -452.93562 -11.485991 -41.040627 6.1352229 0.44743124 -452.93562 0 379000 -452.93567 -452.93567 -5.9936739 -12.156903 -11.242488 5.4183693 -452.93567 0 379100 -452.93567 -452.93567 -0.086864884 -0.020982414 -0.098937335 -0.1406749 -452.93567 0 379200 -452.93567 -452.93567 0.15576282 0.19160459 0.1361605 0.13952338 -452.93567 0 379300 -452.93567 -452.93567 0.0037399256 0.053993922 -0.05799893 0.015224785 -452.93567 0 379400 -452.93567 -452.93567 0.00065182348 0.00057199025 0.0054178512 -0.0040343711 -452.93567 0 379442 -452.93567 -452.93567 0.0033649135 0.0039771135 0.0023934965 0.0037241304 -452.93567 0 Loop time of 0.442358 on 1 procs for 550 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 = -452.935541128 -452.935673324 -452.935673324 Force two-norm initial, final = 0.235924 6.33063e-06 Force max component initial, final = 0.200954 4.22661e-06 Final line search alpha, max atom move = 1 4.22661e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34224 | 0.34224 | 0.34224 | 0.0 | 77.37 Neigh | 0.043747 | 0.043747 | 0.043747 | 0.0 | 9.89 Comm | 0.015462 | 0.015462 | 0.015462 | 0.0 | 3.50 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.12 Other | | 0.04026 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 103 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 : 379442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379442 -452.9253 -452.9253 -79.762579 -259.60381 -27.514563 47.830634 -452.9253 0 379500 -452.92537 -452.92537 -0.1557274 -0.70956399 -0.85502204 1.0974038 -452.92537 0 379600 -452.92537 -452.92537 0.69724355 1.6505993 0.060611006 0.38052037 -452.92537 0 379700 -452.92537 -452.92537 0.31096604 0.29648398 0.3758639 0.26055023 -452.92537 0 379779 -452.92537 -452.92537 -0.073205327 -0.048929632 -0.07175072 -0.098935629 -452.92537 0 Loop time of 0.262099 on 1 procs for 337 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 = -452.92530473 -452.925374203 -452.925374203 Force two-norm initial, final = 0.283641 0.000161852 Force max component initial, final = 0.275902 0.000105132 Final line search alpha, max atom move = 1 0.000105132 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20916 | 0.20916 | 0.20916 | 0.0 | 79.80 Neigh | 0.019291 | 0.019291 | 0.019291 | 0.0 | 7.36 Comm | 0.0089176 | 0.0089176 | 0.0089176 | 0.0 | 3.40 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.11 Other | | 0.02439 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 50 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 : 379779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379779 -452.92935 -452.92935 -132.09414 -383.5731 -40.420717 27.711414 -452.92935 0 379800 -452.92961 -452.92961 1.2105806 -3.5313078 5.743598 1.4194515 -452.92961 0 379900 -452.92962 -452.92962 3.3915391 10.391997 0.58359982 -0.80097966 -452.92962 0 380000 -452.92962 -452.92962 0.33881726 0.37201424 0.3648553 0.27958223 -452.92962 0 380100 -452.92962 -452.92962 -0.061868233 -0.21096787 0.15683452 -0.13147135 -452.92962 0 380200 -452.92962 -452.92962 -0.037301676 -0.026115897 0.10922449 -0.19501362 -452.92962 0 380300 -452.92962 -452.92962 0.011592325 0.044102358 -0.014288348 0.0049629649 -452.92962 0 380369 -452.92962 -452.92962 -0.010734183 -0.014825259 -0.002649592 -0.014727697 -452.92962 0 Loop time of 0.457722 on 1 procs for 590 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 = -452.92935385 -452.929624671 -452.929624671 Force two-norm initial, final = 0.416161 2.3438e-05 Force max component initial, final = 0.407637 1.57589e-05 Final line search alpha, max atom move = 1 1.57589e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36981 | 0.36981 | 0.36981 | 0.0 | 80.79 Neigh | 0.028136 | 0.028136 | 0.028136 | 0.0 | 6.15 Comm | 0.015617 | 0.015617 | 0.015617 | 0.0 | 3.41 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.04353 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380369 -452.94236 -452.94236 70.883357 -27.140497 -14.6212 254.41177 -452.94236 0 380400 -452.9427 -452.9427 -37.891478 2.5936427 -18.003084 -98.264993 -452.9427 0 380500 -452.94286 -452.94286 1.3547055 -3.1632566 11.629167 -4.4017937 -452.94286 0 380600 -452.94288 -452.94288 -0.82801933 -0.24986305 0.43575079 -2.6699457 -452.94288 0 380700 -452.94289 -452.94289 24.22954 30.399113 -2.0712911 44.360798 -452.94289 0 380800 -452.94291 -452.94291 -1.2366674 0.1041295 -2.0632035 -1.7509283 -452.94291 0 380900 -452.94291 -452.94291 -2.4418417 -3.8466176 -0.35371905 -3.1251883 -452.94291 0 381000 -452.94291 -452.94291 -0.16754467 0.10843847 0.024300546 -0.63537301 -452.94291 0 381100 -452.94291 -452.94291 -0.00099292328 0.00029031951 -0.0010115586 -0.0022575308 -452.94291 0 381200 -452.94291 -452.94291 2.4499612e-06 -0.00052772876 0.00014315983 0.00039191882 -452.94291 0 381300 -452.94291 -452.94291 2.5119462e-06 1.2271829e-05 -1.1881799e-05 7.1458085e-06 -452.94291 0 381400 -452.94291 -452.94291 4.5382688e-06 -2.780393e-06 1.0334672e-05 6.0605272e-06 -452.94291 0 381500 -452.94291 -452.94291 1.1913586e-08 4.0125957e-08 2.9458529e-08 -3.3843729e-08 -452.94291 0 381599 -452.94291 -452.94291 -3.1854025e-10 1.0022379e-08 1.414869e-08 -2.5126689e-08 -452.94291 0 Loop time of 1.01127 on 1 procs for 1230 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 = -452.942363333 -452.942912461 -452.942912461 Force two-norm initial, final = 0.280126 3.54241e-11 Force max component initial, final = 0.270354 2.66955e-11 Final line search alpha, max atom move = 1 2.66955e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77843 | 0.77843 | 0.77843 | 0.0 | 76.98 Neigh | 0.10454 | 0.10454 | 0.10454 | 0.0 | 10.34 Comm | 0.035152 | 0.035152 | 0.035152 | 0.0 | 3.48 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.11 Other | | 0.09182 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 260 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381599 -452.96144 -452.96144 -352.53658 -438.32511 -185.47999 -433.80464 -452.96144 0 381600 -452.96148 -452.96148 51.734675 -29.453132 182.01541 2.6417498 -452.96148 0 381700 -452.96329 -452.96329 -28.33656 -30.569595 -31.604284 -22.835802 -452.96329 0 381800 -452.96335 -452.96335 5.7904029 5.1598313 3.8688373 8.3425401 -452.96335 0 381900 -452.96337 -452.96337 10.784073 12.800741 14.214254 5.337225 -452.96337 0 382000 -452.96338 -452.96338 -3.0285645 -4.9976162 -5.6695081 1.5814307 -452.96338 0 382100 -452.96338 -452.96338 0.3085669 5.4366297 -4.3554182 -0.1555108 -452.96338 0 382200 -452.96339 -452.96339 -25.882962 -33.376325 -23.51775 -20.754811 -452.96339 0 382300 -452.96339 -452.96339 1.1265889 0.65834127 1.4348679 1.2865575 -452.96339 0 382400 -452.96339 -452.96339 0.14698715 -0.29004382 0.2204291 0.51057617 -452.96339 0 382500 -452.96339 -452.96339 0.024279977 0.013619141 0.02243277 0.036788021 -452.96339 0 382509 -452.96339 -452.96339 -0.035147342 -0.016939448 -0.06340012 -0.025102458 -452.96339 0 Loop time of 0.779978 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.961444328 -452.963390043 -452.963390043 Force two-norm initial, final = 0.700151 9.11524e-05 Force max component initial, final = 0.465836 6.73562e-05 Final line search alpha, max atom move = 1 6.73562e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55746 | 0.55746 | 0.55746 | 0.0 | 71.47 Neigh | 0.12791 | 0.12791 | 0.12791 | 0.0 | 16.40 Comm | 0.028927 | 0.028927 | 0.028927 | 0.0 | 3.71 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.10 Other | | 0.06471 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 336 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382509 -452.99741 -452.99741 -58.327959 -159.54754 -96.188445 80.752106 -452.99741 0 382600 -452.99847 -452.99847 -34.491121 -26.326131 -50.197526 -26.949706 -452.99847 0 382700 -452.99851 -452.99851 -3.5601827 -4.5086269 -5.0289055 -1.1430157 -452.99851 0 382800 -452.99852 -452.99852 -4.8898858 -1.6039697 -0.77401467 -12.291673 -452.99852 0 382900 -452.99853 -452.99853 -2.1997527 -2.2315678 -1.9103794 -2.4573109 -452.99853 0 383000 -452.99855 -452.99855 -2.8828599 -6.8592645 2.7300827 -4.5193979 -452.99855 0 383100 -452.99855 -452.99855 -0.077670937 -0.13149121 -0.15036469 0.048843091 -452.99855 0 383190 -452.99855 -452.99855 0.068597913 0.090248749 -0.0060516353 0.12159663 -452.99855 0 Loop time of 0.647186 on 1 procs for 681 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 = -452.997412335 -452.998552665 -452.998552665 Force two-norm initial, final = 0.247004 0.000188462 Force max component initial, final = 0.169527 0.000129182 Final line search alpha, max atom move = 1 0.000129182 Iterations, force evaluations = 681 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41278 | 0.41278 | 0.41278 | 0.0 | 63.78 Neigh | 0.15977 | 0.15977 | 0.15977 | 0.0 | 24.69 Comm | 0.026219 | 0.026219 | 0.026219 | 0.0 | 4.05 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.09 Other | | 0.04772 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 428 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383190 -453.03302 -453.03302 -243.48166 -76.851243 -183.36853 -470.22519 -453.03302 0 383200 -453.03402 -453.03402 7.0961938 -13.415962 -14.043877 48.74842 -453.03402 0 383300 -453.03468 -453.03468 1.5772575 -1.7346437 -3.2850026 9.7514187 -453.03468 0 383400 -453.03473 -453.03473 -7.2898277 -14.829178 -3.0254135 -4.0148916 -453.03473 0 383500 -453.03473 -453.03473 0.63173681 0.10951904 0.13961872 1.6460727 -453.03473 0 383600 -453.03473 -453.03473 -4.1570953 -0.96630261 0.054593983 -11.559577 -453.03473 0 383700 -453.03473 -453.03473 -0.26380382 1.1111973 -2.6381134 0.73550463 -453.03473 0 383800 -453.03473 -453.03473 -1.405645 -1.2379373 -0.40038198 -2.5786157 -453.03473 0 383900 -453.03473 -453.03473 -0.011992948 -0.82155934 0.4770098 0.30857069 -453.03473 0 384000 -453.03473 -453.03473 -0.43445334 -1.4375791 0.27577788 -0.14155879 -453.03473 0 384100 -453.03473 -453.03473 0.017569041 -0.038841668 0.012301335 0.079247455 -453.03473 0 384200 -453.03473 -453.03473 0.01734675 0.031772826 0.0059438325 0.014323592 -453.03473 0 384300 -453.03473 -453.03473 0.089884907 0.11056539 0.080753618 0.078335711 -453.03473 0 384354 -453.03473 -453.03473 0.019002173 0.021865248 0.014492112 0.02064916 -453.03473 0 Loop time of 0.912455 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.033018126 -453.034734851 -453.034734851 Force two-norm initial, final = 0.560203 3.76349e-05 Force max component initial, final = 0.499621 2.32263e-05 Final line search alpha, max atom move = 1 2.32263e-05 Iterations, force evaluations = 1164 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71486 | 0.71486 | 0.71486 | 0.0 | 78.34 Neigh | 0.082709 | 0.082709 | 0.082709 | 0.0 | 9.06 Comm | 0.031617 | 0.031617 | 0.031617 | 0.0 | 3.47 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.10 Other | | 0.08211 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 220 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384354 -453.07011 -453.07011 -425.16172 -182.341 -172.47543 -920.66874 -453.07011 0 384400 -453.07342 -453.07342 -265.17385 -320.82333 -347.03874 -127.65949 -453.07342 0 384500 -453.07395 -453.07395 0.86571626 -2.0748075 -2.4955503 7.1675066 -453.07395 0 384600 -453.07409 -453.07409 0.075044865 2.8010718 -0.98571825 -1.5902189 -453.07409 0 384700 -453.0741 -453.0741 0.83068682 1.5956529 1.286815 -0.39040748 -453.0741 0 384800 -453.0741 -453.0741 -1.7141696 -1.090496 -2.1780883 -1.8739245 -453.0741 0 384900 -453.0741 -453.0741 1.1734175 2.2901961 0.090647996 1.1394084 -453.0741 0 385000 -453.0741 -453.0741 -0.49253425 -0.53387507 -0.14212373 -0.80160396 -453.0741 0 385100 -453.0741 -453.0741 -0.0071136629 -0.018862423 0.00035621131 -0.0028347767 -453.0741 0 385200 -453.0741 -453.0741 -0.00068370487 0.00054134828 -0.0014993454 -0.0010931174 -453.0741 0 385237 -453.0741 -453.0741 0.0069565393 -0.0042346847 0.021975877 0.0031284258 -453.0741 0 Loop time of 0.742724 on 1 procs for 883 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 = -453.070108531 -453.074101767 -453.074101767 Force two-norm initial, final = 1.02834 2.40459e-05 Force max component initial, final = 0.978059 2.33331e-05 Final line search alpha, max atom move = 1 2.33331e-05 Iterations, force evaluations = 883 1781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54069 | 0.54069 | 0.54069 | 0.0 | 72.80 Neigh | 0.11115 | 0.11115 | 0.11115 | 0.0 | 14.96 Comm | 0.02722 | 0.02722 | 0.02722 | 0.0 | 3.66 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.10 Other | | 0.06272 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 288 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385237 -453.11577 -453.11577 -242.1308 -2.2499107 -150.5841 -573.55838 -453.11577 0 385300 -453.11717 -453.11717 -28.59196 8.4936082 -21.281858 -72.987629 -453.11717 0 385400 -453.11726 -453.11726 -7.7228325 1.1277755 -7.1420576 -17.154215 -453.11726 0 385500 -453.11727 -453.11727 -4.0014635 -5.4565964 -1.9284836 -4.6193104 -453.11727 0 385600 -453.11727 -453.11727 0.16035633 2.2301246 -0.18373117 -1.5653244 -453.11727 0 385700 -453.11727 -453.11727 -0.038506763 -0.035156773 -0.024329932 -0.056033583 -453.11727 0 385794 -453.11727 -453.11727 -0.00078369846 0.0024670673 -0.039636889 0.034818726 -453.11727 0 Loop time of 0.464992 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.115765051 -453.117268987 -453.117268987 Force two-norm initial, final = 0.642063 5.77719e-05 Force max component initial, final = 0.60913 4.20877e-05 Final line search alpha, max atom move = 1 4.20877e-05 Iterations, force evaluations = 557 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33202 | 0.33202 | 0.33202 | 0.0 | 71.40 Neigh | 0.077562 | 0.077562 | 0.077562 | 0.0 | 16.68 Comm | 0.017155 | 0.017155 | 0.017155 | 0.0 | 3.69 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.11 Other | | 0.03767 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 207 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385794 -453.1504 -453.1504 -31.334276 163.79663 -108.26439 -149.53507 -453.1504 0 385800 -453.15059 -453.15059 -39.334361 4.1965779 -189.88169 67.682031 -453.15059 0 385900 -453.15066 -453.15066 2.8554729 19.401823 0.67613421 -11.511538 -453.15066 0 386000 -453.15066 -453.15066 -1.435116 -3.4226761 -3.702054 2.819382 -453.15066 0 386100 -453.15067 -453.15067 1.7640324 -0.41066626 4.2770353 1.4257283 -453.15067 0 386200 -453.15067 -453.15067 0.096110952 0.24972453 0.19495422 -0.1563459 -453.15067 0 386300 -453.15067 -453.15067 0.0098532997 0.0064113711 -0.0029613461 0.026109874 -453.15067 0 386400 -453.15067 -453.15067 0.0044658063 0.002980937 -0.00060977636 0.011026258 -453.15067 0 386500 -453.15067 -453.15067 4.5115696e-05 4.3766039e-05 4.431795e-05 4.72631e-05 -453.15067 0 386600 -453.15067 -453.15067 4.3786578e-08 -1.5656088e-07 -8.7793172e-08 3.7571378e-07 -453.15067 0 386700 -453.15067 -453.15067 9.339758e-09 -1.1894405e-09 2.3297755e-08 5.9109592e-09 -453.15067 0 386766 -453.15067 -453.15067 -2.8057352e-09 -4.5243663e-09 -2.8324822e-09 -1.0603572e-09 -453.15067 0 Loop time of 0.732577 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.15040254 -453.15066539 -453.15066539 Force two-norm initial, final = 0.269342 6.84557e-12 Force max component initial, final = 0.173931 4.80321e-12 Final line search alpha, max atom move = 1 4.80321e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58666 | 0.58666 | 0.58666 | 0.0 | 80.08 Neigh | 0.053203 | 0.053203 | 0.053203 | 0.0 | 7.26 Comm | 0.024718 | 0.024718 | 0.024718 | 0.0 | 3.37 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.12 Other | | 0.06698 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 132 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386766 -453.16895 -453.16895 186.86235 314.81142 -47.669897 293.44555 -453.16895 0 386800 -453.16918 -453.16918 -57.459242 -26.514612 -102.27071 -43.592407 -453.16918 0 386900 -453.16925 -453.16925 1.3248014 -5.3758165 21.345516 -11.995295 -453.16925 0 387000 -453.16925 -453.16925 -0.5198711 -9.8622565 1.0647366 7.2379066 -453.16925 0 387100 -453.16926 -453.16926 0.41303838 1.1623668 -0.17410597 0.25085433 -453.16926 0 387195 -453.16926 -453.16926 -0.015793219 -0.010960018 -0.034273916 -0.0021457225 -453.16926 0 Loop time of 0.37945 on 1 procs for 429 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 = -453.168953865 -453.16925842 -453.16925842 Force two-norm initial, final = 0.460883 5.0489e-05 Force max component initial, final = 0.33428 3.6407e-05 Final line search alpha, max atom move = 1 3.6407e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26213 | 0.26213 | 0.26213 | 0.0 | 69.08 Neigh | 0.071958 | 0.071958 | 0.071958 | 0.0 | 18.96 Comm | 0.014576 | 0.014576 | 0.014576 | 0.0 | 3.84 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.09 Other | | 0.03035 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 190 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387195 -453.1737 -453.1737 467.12257 491.46228 77.733128 832.1723 -453.1737 0 387200 -453.1743 -453.1743 785.9918 287.30845 945.29576 1125.3712 -453.1743 0 387300 -453.17577 -453.17577 5.4935052 -6.2758333 48.507398 -25.751049 -453.17577 0 387400 -453.17585 -453.17585 -2.8143134 2.7917916 3.5646205 -14.799352 -453.17585 0 387500 -453.17593 -453.17593 11.712196 -5.1496529 24.103129 16.183112 -453.17593 0 387600 -453.17595 -453.17595 5.0413687 3.7405891 3.3244156 8.0591015 -453.17595 0 387700 -453.17595 -453.17595 -2.3185089 -5.1782635 -0.051158602 -1.7261045 -453.17595 0 387800 -453.17595 -453.17595 0.11039967 -0.74596613 1.3290427 -0.2518775 -453.17595 0 387900 -453.17595 -453.17595 -4.800418 -8.0311541 -7.5987961 1.2286962 -453.17595 0 387949 -453.17595 -453.17595 -0.04969271 -0.053561292 -0.1109862 0.015469363 -453.17595 0 Loop time of 0.689647 on 1 procs for 754 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 = -453.173701599 -453.175947432 -453.175947432 Force two-norm initial, final = 1.03641 0.000132276 Force max component initial, final = 0.883747 0.000117926 Final line search alpha, max atom move = 1 0.000117926 Iterations, force evaluations = 754 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46847 | 0.46847 | 0.46847 | 0.0 | 67.93 Neigh | 0.13905 | 0.13905 | 0.13905 | 0.0 | 20.16 Comm | 0.026659 | 0.026659 | 0.026659 | 0.0 | 3.87 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.10 Other | | 0.05462 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 367 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387949 -453.1606 -453.1606 -78.341378 218.36986 120.85604 -574.25003 -453.1606 0 388000 -453.16151 -453.16151 0.41622633 7.0150841 -0.69371538 -5.0726897 -453.16151 0 388100 -453.16172 -453.16172 9.205975 9.8237536 8.2884768 9.5056947 -453.16172 0 388200 -453.16174 -453.16174 0.29359815 -1.7440135 4.4299432 -1.8051352 -453.16174 0 388300 -453.16175 -453.16175 -1.6341704 0.66162747 -0.99765695 -4.5664818 -453.16175 0 388400 -453.16175 -453.16175 -2.6201147 -2.0348466 -2.1607471 -3.6647503 -453.16175 0 388500 -453.16175 -453.16175 -1.2956978 -1.0555765 -1.3737041 -1.4578129 -453.16175 0 388600 -453.16175 -453.16175 0.039094298 0.01092645 0.027080154 0.079276289 -453.16175 0 388700 -453.16175 -453.16175 -0.0031639697 -0.0041190953 0.0085824763 -0.01395529 -453.16175 0 388710 -453.16175 -453.16175 -0.016645628 -0.012820497 -0.016652461 -0.020463926 -453.16175 0 Loop time of 0.66619 on 1 procs for 761 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.16059668 -453.16174747 -453.16174747 Force two-norm initial, final = 0.671186 3.40347e-05 Force max component initial, final = 0.610005 2.17481e-05 Final line search alpha, max atom move = 1 2.17481e-05 Iterations, force evaluations = 761 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47 | 0.47 | 0.47 | 0.0 | 70.55 Neigh | 0.11584 | 0.11584 | 0.11584 | 0.0 | 17.39 Comm | 0.025373 | 0.025373 | 0.025373 | 0.0 | 3.81 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.11 Other | | 0.05409 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 306 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388710 -453.13383 -453.13383 161.01492 234.70394 203.51134 44.829474 -453.13383 0 388800 -453.13455 -453.13455 -1.3413519 -0.64402636 -0.5830113 -2.7970181 -453.13455 0 388900 -453.13455 -453.13455 -0.49697329 0.86280634 -0.62779292 -1.7259333 -453.13455 0 389000 -453.13455 -453.13455 0.42417756 -0.25775193 -0.71241134 2.2426959 -453.13455 0 389100 -453.13455 -453.13455 -0.31617076 -0.10635847 -0.062114061 -0.78003976 -453.13455 0 389200 -453.13455 -453.13455 -0.45954686 -0.62717615 -0.019583862 -0.73188056 -453.13455 0 389300 -453.13455 -453.13455 -0.0046854946 -0.0034868575 0.0027233316 -0.013292958 -453.13455 0 389400 -453.13455 -453.13455 -0.0011122729 -0.0012246584 -0.00053289191 -0.0015792683 -453.13455 0 389500 -453.13455 -453.13455 2.0394023e-06 1.2568683e-05 -8.5799666e-06 2.1294911e-06 -453.13455 0 389600 -453.13455 -453.13455 2.955491e-06 3.6620631e-06 2.2726041e-06 2.9318056e-06 -453.13455 0 389700 -453.13455 -453.13455 2.5071311e-09 -4.2108827e-10 2.3827011e-09 5.5597804e-09 -453.13455 0 389742 -453.13455 -453.13455 -2.9578138e-09 -7.2996464e-10 -3.5569567e-09 -4.5865202e-09 -453.13455 0 Loop time of 0.750547 on 1 procs for 1032 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 = -453.1338304 -453.134552919 -453.134552919 Force two-norm initial, final = 0.35834 9.78147e-12 Force max component initial, final = 0.249296 4.87232e-12 Final line search alpha, max atom move = 1 4.87232e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60731 | 0.60731 | 0.60731 | 0.0 | 80.92 Neigh | 0.048629 | 0.048629 | 0.048629 | 0.0 | 6.48 Comm | 0.025054 | 0.025054 | 0.025054 | 0.0 | 3.34 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.11 Other | | 0.06851 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 125 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389742 -453.0835 -453.0835 243.98548 106.77316 251.17019 374.01308 -453.0835 0 389800 -453.08514 -453.08514 5.4270727 -4.2297583 -5.6111885 26.122165 -453.08514 0 389900 -453.08517 -453.08517 9.0552667 12.481064 -0.66865702 15.353393 -453.08517 0 390000 -453.08518 -453.08518 -4.8500333 -1.0001651 0.2503944 -13.800329 -453.08518 0 390100 -453.08518 -453.08518 0.13668003 0.081409382 0.15743478 0.17119592 -453.08518 0 390200 -453.08518 -453.08518 -0.32831877 -0.57005075 0.033053813 -0.44795936 -453.08518 0 390300 -453.08518 -453.08518 -0.050757194 -0.033389373 -0.055918345 -0.062963865 -453.08518 0 390400 -453.08518 -453.08518 -0.031588441 -0.018712176 -0.046631955 -0.029421191 -453.08518 0 390439 -453.08518 -453.08518 0.0083443675 0.00021985308 0.016351607 0.0084616421 -453.08518 0 Loop time of 0.619196 on 1 procs for 697 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 = -453.083497193 -453.085184416 -453.085184416 Force two-norm initial, final = 0.521733 2.32535e-05 Force max component initial, final = 0.397294 1.73694e-05 Final line search alpha, max atom move = 1 1.73694e-05 Iterations, force evaluations = 697 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44569 | 0.44569 | 0.44569 | 0.0 | 71.98 Neigh | 0.097018 | 0.097018 | 0.097018 | 0.0 | 15.67 Comm | 0.022985 | 0.022985 | 0.022985 | 0.0 | 3.71 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.11 Other | | 0.05273 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 244 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390439 -453.01601 -453.01601 295.46804 72.419351 242.21041 571.77436 -453.01601 0 390500 -453.01846 -453.01846 14.962268 -8.1855835 88.378313 -35.305926 -453.01846 0 390600 -453.01855 -453.01855 4.8975411 2.2947898 1.688653 10.709181 -453.01855 0 390700 -453.01857 -453.01857 -0.0055599022 -0.24227134 -0.36667618 0.59226782 -453.01857 0 390800 -453.01857 -453.01857 -5.6344682 -1.88752 -9.2147106 -5.8011741 -453.01857 0 390900 -453.01857 -453.01857 0.13060704 0.59013163 -0.075924269 -0.12238623 -453.01857 0 391000 -453.01857 -453.01857 0.0010693065 0.0014893637 0.00043331624 0.0012852396 -453.01857 0 391100 -453.01857 -453.01857 2.0172232e-06 7.8954758e-07 -1.4208952e-06 6.6830171e-06 -453.01857 0 391200 -453.01857 -453.01857 -5.1162318e-08 -9.3793413e-09 -1.4705333e-08 -1.2940228e-07 -453.01857 0 391300 -453.01857 -453.01857 -3.9112361e-08 -2.1295873e-08 -3.3369085e-08 -6.2672125e-08 -453.01857 0 391392 -453.01857 -453.01857 -2.2180139e-10 -1.7348379e-09 8.2352509e-10 2.4590862e-10 -453.01857 0 Loop time of 0.812509 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.016012476 -453.018570243 -453.018570243 Force two-norm initial, final = 0.696299 4.46487e-12 Force max component initial, final = 0.607455 1.8438e-12 Final line search alpha, max atom move = 1 1.8438e-12 Iterations, force evaluations = 953 1915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60108 | 0.60108 | 0.60108 | 0.0 | 73.98 Neigh | 0.10989 | 0.10989 | 0.10989 | 0.0 | 13.52 Comm | 0.029598 | 0.029598 | 0.029598 | 0.0 | 3.64 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.11 Other | | 0.07091 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 271 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391392 -452.93647 -452.93647 360.44068 66.90841 300.50149 713.91214 -452.93647 0 391400 -452.93889 -452.93889 44.578259 55.285779 129.85868 -51.409676 -452.93889 0 391500 -452.93961 -452.93961 0.027612423 -3.8760674 -2.5551135 6.5140182 -452.93961 0 391600 -452.93962 -452.93962 5.7204074 7.1014234 7.8278031 2.2319956 -452.93962 0 391700 -452.93963 -452.93963 0.68906207 -0.74313193 1.6834634 1.1268547 -452.93963 0 391800 -452.93963 -452.93963 -0.021502969 -0.062636878 0.088424508 -0.090296538 -452.93963 0 391900 -452.93963 -452.93963 -0.15937616 -0.13360671 -0.15355701 -0.19096475 -452.93963 0 391961 -452.93963 -452.93963 0.034728705 0.038495687 0.01589969 0.049790737 -452.93963 0 Loop time of 0.462291 on 1 procs for 569 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 = -452.936472846 -452.93962735 -452.93962735 Force two-norm initial, final = 0.859218 7.12128e-05 Force max component initial, final = 0.758591 5.28964e-05 Final line search alpha, max atom move = 1 5.28964e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33848 | 0.33848 | 0.33848 | 0.0 | 73.22 Neigh | 0.067805 | 0.067805 | 0.067805 | 0.0 | 14.67 Comm | 0.01683 | 0.01683 | 0.01683 | 0.0 | 3.64 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.10 Other | | 0.03861 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 183 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391961 -452.84977 -452.84977 369.21651 107.56683 218.04337 782.03932 -452.84977 0 392000 -452.85338 -452.85338 -38.126771 -11.287292 33.518278 -136.6113 -452.85338 0 392100 -452.85366 -452.85366 -30.543543 -5.7034158 -5.5759127 -80.351301 -452.85366 0 392200 -452.85369 -452.85369 5.4121543 7.2036977 4.318681 4.7140841 -452.85369 0 392300 -452.85369 -452.85369 0.43853807 0.32042263 0.18337027 0.8118213 -452.85369 0 392400 -452.85369 -452.85369 -0.19540949 0.22852235 0.52500875 -1.3397596 -452.85369 0 392500 -452.85369 -452.85369 0.032963845 0.065989948 -0.010473537 0.043375122 -452.85369 0 392600 -452.85369 -452.85369 0.0042271777 0.0085786811 -0.0020471326 0.0061499847 -452.85369 0 392700 -452.85369 -452.85369 -5.8530465e-06 0.0002832428 0.00036864433 -0.00066944626 -452.85369 0 392800 -452.85369 -452.85369 -6.8778508e-07 -8.0036759e-06 9.9566756e-06 -4.0163549e-06 -452.85369 0 392850 -452.85369 -452.85369 -2.2413483e-08 1.0787378e-08 6.1112558e-09 -8.4139083e-08 -452.85369 0 Loop time of 0.73913 on 1 procs for 889 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 = -452.849771088 -452.853694042 -452.853694042 Force two-norm initial, final = 0.903161 4.12784e-10 Force max component initial, final = 0.831123 9.44969e-11 Final line search alpha, max atom move = 1 9.44969e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55035 | 0.55035 | 0.55035 | 0.0 | 74.46 Neigh | 0.096183 | 0.096183 | 0.096183 | 0.0 | 13.01 Comm | 0.027045 | 0.027045 | 0.027045 | 0.0 | 3.66 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.11 Other | | 0.06456 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 244 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392850 -452.76778 -452.76778 344.55769 169.55105 54.909339 809.21268 -452.76778 0 392900 -452.77188 -452.77188 -84.900389 -59.833174 -41.086835 -153.78116 -452.77188 0 393000 -452.7721 -452.7721 -8.5551445 -5.9798467 -7.6922017 -11.993385 -452.7721 0 393100 -452.77214 -452.77214 -8.2177405 -15.613784 7.4608586 -16.500296 -452.77214 0 393200 -452.77215 -452.77215 4.2916593 0.80550932 1.0817784 10.98769 -452.77215 0 393300 -452.77217 -452.77217 8.1272738 10.955998 11.368159 2.0576642 -452.77217 0 393400 -452.77217 -452.77217 -0.14628007 -0.23423421 -0.81612878 0.61152279 -452.77217 0 393500 -452.77217 -452.77217 -0.017912286 -0.070863216 -0.016366264 0.033492621 -452.77217 0 393547 -452.77217 -452.77217 0.11954416 0.05411251 0.17815867 0.12636128 -452.77217 0 Loop time of 0.658563 on 1 procs for 697 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.767782842 -452.77216685 -452.77216685 Force two-norm initial, final = 0.910425 0.000257643 Force max component initial, final = 0.860213 0.000189473 Final line search alpha, max atom move = 1 0.000189473 Iterations, force evaluations = 697 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4328 | 0.4328 | 0.4328 | 0.0 | 65.72 Neigh | 0.14886 | 0.14886 | 0.14886 | 0.0 | 22.60 Comm | 0.02628 | 0.02628 | 0.02628 | 0.0 | 3.99 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.09 Other | | 0.04988 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3834 ave 3834 max 3834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 382 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393547 -452.70746 -452.70746 245.01229 -19.103782 -66.934747 821.07541 -452.70746 0 393600 -452.71124 -452.71124 -81.861149 -164.93537 -60.724982 -19.9231 -452.71124 0 393700 -452.71176 -452.71176 30.189124 -11.946361 40.915638 61.598096 -452.71176 0 393800 -452.71181 -452.71181 15.694148 31.101797 13.750584 2.2300636 -452.71181 0 393900 -452.71182 -452.71182 7.9957973 11.131737 11.232582 1.6230729 -452.71182 0 394000 -452.71183 -452.71183 1.1383822 4.0034544 3.1081535 -3.6964613 -452.71183 0 394100 -452.71183 -452.71183 0.13676396 0.82670398 1.5549363 -1.9713484 -452.71183 0 394200 -452.71183 -452.71183 -0.22332029 -0.24052507 -0.15128408 -0.27815173 -452.71183 0 394300 -452.71183 -452.71183 -0.0080663952 0.13697269 -0.19425993 0.033088053 -452.71183 0 394400 -452.71183 -452.71183 0.09368564 0.054253995 0.11628637 0.11051655 -452.71183 0 394500 -452.71183 -452.71183 0.00049924484 -5.5361527e-05 0.00026231079 0.0012907852 -452.71183 0 394600 -452.71183 -452.71183 0.0002758013 0.00066485784 0.00014443371 1.8112356e-05 -452.71183 0 394700 -452.71183 -452.71183 -5.3802736e-07 -6.2410139e-06 -5.6356078e-06 1.026254e-05 -452.71183 0 394800 -452.71183 -452.71183 4.7997966e-09 2.1854514e-08 -2.4339667e-08 1.6884543e-08 -452.71183 0 394900 -452.71183 -452.71183 1.2283655e-08 1.5275478e-08 2.8170104e-08 -6.5946167e-09 -452.71183 0 395000 -452.71183 -452.71183 8.9007415e-09 6.5254383e-09 1.418434e-08 5.9924463e-09 -452.71183 0 395031 -452.71183 -452.71183 7.0375857e-09 9.2769588e-09 6.0604276e-09 5.7753706e-09 -452.71183 0 Loop time of 1.30436 on 1 procs for 1484 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 = -452.707460408 -452.711833433 -452.711833433 Force two-norm initial, final = 0.895896 1.39194e-11 Force max component initial, final = 0.873098 9.87057e-12 Final line search alpha, max atom move = 1 9.87057e-12 Iterations, force evaluations = 1484 2982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97123 | 0.97123 | 0.97123 | 0.0 | 74.46 Neigh | 0.16451 | 0.16451 | 0.16451 | 0.0 | 12.61 Comm | 0.045621 | 0.045621 | 0.045621 | 0.0 | 3.50 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.11 Other | | 0.1214 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 422 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395031 -452.65965 -452.65965 113.24817 -40.035655 -45.474022 425.25418 -452.65965 0 395100 -452.66227 -452.66227 7.0027016 -13.056889 -13.878367 47.94336 -452.66227 0 395200 -452.66251 -452.66251 13.807481 11.486936 14.835777 15.09973 -452.66251 0 395300 -452.66259 -452.66259 4.7547021 5.4126744 5.2108958 3.6405362 -452.66259 0 395400 -452.66262 -452.66262 -17.876641 -6.647246 -11.75496 -35.227716 -452.66262 0 395500 -452.66263 -452.66263 -0.85729915 -1.2300182 -0.92996473 -0.41191447 -452.66263 0 395600 -452.66263 -452.66263 -0.88790571 1.5103665 1.509733 -5.6838167 -452.66263 0 395700 -452.66263 -452.66263 -0.28116128 -0.65547453 -0.28104771 0.093038406 -452.66263 0 395800 -452.66263 -452.66263 0.25970256 0.11774785 1.2366976 -0.5753378 -452.66263 0 395900 -452.66263 -452.66263 -0.013208348 -0.041051842 0.0045037106 -0.0030769143 -452.66263 0 396000 -452.66263 -452.66263 -0.01064561 -0.020967202 -0.0021887577 -0.0087808689 -452.66263 0 396022 -452.66263 -452.66263 -0.00072723596 -0.0004289237 -0.0012063206 -0.00054646355 -452.66263 0 Loop time of 0.878131 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.659648219 -452.662630601 -452.662630601 Force two-norm initial, final = 0.480852 1.67504e-06 Force max component initial, final = 0.452334 1.28344e-06 Final line search alpha, max atom move = 1 1.28344e-06 Iterations, force evaluations = 991 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59768 | 0.59768 | 0.59768 | 0.0 | 68.06 Neigh | 0.17594 | 0.17594 | 0.17594 | 0.0 | 20.04 Comm | 0.034272 | 0.034272 | 0.034272 | 0.0 | 3.90 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.10 Other | | 0.06917 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 483 Dangerous builds = 385 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396022 -452.6193 -452.6193 70.638744 1.8983275 -11.80897 221.82688 -452.6193 0 396100 -452.61993 -452.61993 9.2543365 11.508839 12.124801 4.12937 -452.61993 0 396200 -452.61995 -452.61995 -1.6402515 -0.73077402 -3.0746139 -1.1153666 -452.61995 0 396300 -452.61996 -452.61996 -0.29387431 -0.31247699 -0.94792784 0.37878189 -452.61996 0 396400 -452.61996 -452.61996 -0.24432782 0.040455814 1.9226508 -2.6960901 -452.61996 0 396500 -452.61996 -452.61996 1.3315022 0.97587119 0.32785947 2.6907761 -452.61996 0 396600 -452.61996 -452.61996 -0.17636472 -0.22510551 -0.43530783 0.13131919 -452.61996 0 396700 -452.61996 -452.61996 0.086490329 0.377595 0.54045754 -0.65858156 -452.61996 0 396800 -452.61996 -452.61996 0.00071101713 -0.00022188224 -0.0010006234 0.0033555571 -452.61996 0 396900 -452.61996 -452.61996 -0.00037985113 -0.00042337615 -0.0001347948 -0.00058138245 -452.61996 0 396991 -452.61996 -452.61996 -1.265652e-06 2.8539793e-06 -4.4942819e-05 3.8291884e-05 -452.61996 0 Loop time of 0.779951 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.619299567 -452.619960764 -452.619960764 Force two-norm initial, final = 0.25993 1.23989e-07 Force max component initial, final = 0.235983 4.78153e-08 Final line search alpha, max atom move = 1 4.78153e-08 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58983 | 0.58983 | 0.58983 | 0.0 | 75.62 Neigh | 0.092918 | 0.092918 | 0.092918 | 0.0 | 11.91 Comm | 0.027644 | 0.027644 | 0.027644 | 0.0 | 3.54 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.10 Other | | 0.06857 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 238 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396991 -452.58414 -452.58414 136.34858 42.249001 39.410022 327.38672 -452.58414 0 397000 -452.58459 -452.58459 -32.957317 -23.595736 -22.571916 -52.704299 -452.58459 0 397100 -452.58473 -452.58473 2.6300641 2.1650552 -2.3790097 8.1041467 -452.58473 0 397200 -452.58474 -452.58474 0.9319594 0.81616775 1.130779 0.84893143 -452.58474 0 397300 -452.58474 -452.58474 0.49128512 0.52097996 0.48950595 0.46336944 -452.58474 0 397400 -452.58474 -452.58474 -0.22987918 -0.29923995 -0.20374189 -0.18665571 -452.58474 0 397500 -452.58474 -452.58474 0.02232446 0.0020580147 0.025183068 0.039732298 -452.58474 0 397600 -452.58474 -452.58474 0.028496692 0.014841874 0.052155214 0.018492988 -452.58474 0 397700 -452.58474 -452.58474 0.0011469435 0.0015832776 0.0010824272 0.00077512573 -452.58474 0 397800 -452.58474 -452.58474 -1.6576016e-06 -2.094086e-06 -1.0275364e-06 -1.8511823e-06 -452.58474 0 397900 -452.58474 -452.58474 -6.9643497e-08 1.9823157e-07 -5.5334591e-07 1.4618385e-07 -452.58474 0 397992 -452.58474 -452.58474 -7.5504849e-08 -7.2493929e-08 -5.4155959e-08 -9.986466e-08 -452.58474 0 Loop time of 0.754637 on 1 procs for 1001 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 = -452.584143542 -452.584736037 -452.584736037 Force two-norm initial, final = 0.366343 1.70599e-10 Force max component initial, final = 0.348298 1.06236e-10 Final line search alpha, max atom move = 1 1.06236e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61422 | 0.61422 | 0.61422 | 0.0 | 81.39 Neigh | 0.042855 | 0.042855 | 0.042855 | 0.0 | 5.68 Comm | 0.025235 | 0.025235 | 0.025235 | 0.0 | 3.34 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.12 Other | | 0.07127 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 112 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 : 397992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397992 -452.55825 -452.55825 159.74025 184.7299 29.3247 265.16615 -452.55825 0 398000 -452.55854 -452.55854 -18.40546 0.6207364 -17.683821 -38.153295 -452.55854 0 398100 -452.55864 -452.55864 -27.943919 -16.356638 -16.311779 -51.16334 -452.55864 0 398200 -452.55864 -452.55864 -2.2206697 -4.6448685 -2.2901697 0.27302906 -452.55864 0 398300 -452.55864 -452.55864 -0.26705357 -0.16415197 -0.29225821 -0.34475053 -452.55864 0 398400 -452.55864 -452.55864 -0.61154559 -0.40404754 -0.91711783 -0.51347141 -452.55864 0 398500 -452.55864 -452.55864 -0.0062131605 -0.0072358692 -0.023960367 0.012556755 -452.55864 0 398527 -452.55864 -452.55864 0.032169086 0.081594673 0.036600943 -0.021688359 -452.55864 0 Loop time of 0.418428 on 1 procs for 535 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 = -452.558245391 -452.558644571 -452.558644571 Force two-norm initial, final = 0.35373 0.000100169 Force max component initial, final = 0.282127 8.68132e-05 Final line search alpha, max atom move = 1 8.68132e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31911 | 0.31911 | 0.31911 | 0.0 | 76.27 Neigh | 0.046357 | 0.046357 | 0.046357 | 0.0 | 11.08 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 3.55 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.10 Other | | 0.03757 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 118 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 : 398527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398527 -452.54925 -452.54925 319.45985 650.27307 20.479493 287.62697 -452.54925 0 398600 -452.54989 -452.54989 12.104594 -9.4601814 10.821027 34.952935 -452.54989 0 398700 -452.5499 -452.5499 0.82933268 0.22587054 1.0406238 1.2215037 -452.5499 0 398800 -452.5499 -452.5499 -0.66657369 -0.23358335 -1.8607797 0.09464194 -452.5499 0 398900 -452.5499 -452.5499 1.3890288 3.2225748 -0.86673159 1.8112433 -452.5499 0 399000 -452.5499 -452.5499 -0.045028542 -0.037818928 -0.040704941 -0.056561756 -452.5499 0 399100 -452.5499 -452.5499 -0.021777114 -0.011045714 -0.031301847 -0.022983781 -452.5499 0 399200 -452.5499 -452.5499 -0.018821166 -0.034048718 -0.007654306 -0.014760474 -452.5499 0 399300 -452.5499 -452.5499 5.4989182e-05 0.0016243897 -0.00095275107 -0.00050667109 -452.5499 0 399400 -452.5499 -452.5499 -4.4040563e-05 -0.00011717246 -2.5169438e-05 1.0220206e-05 -452.5499 0 399500 -452.5499 -452.5499 4.0581555e-06 -2.4589914e-07 3.3229585e-06 9.097407e-06 -452.5499 0 399600 -452.5499 -452.5499 -2.2086359e-08 -1.9278251e-07 -2.5069153e-07 3.7721496e-07 -452.5499 0 399700 -452.5499 -452.5499 -1.0076953e-09 -5.4615706e-09 1.2309783e-08 -9.8712984e-09 -452.5499 0 399800 -452.5499 -452.5499 2.1681783e-08 3.9717832e-09 2.182538e-08 3.9248187e-08 -452.5499 0 399831 -452.5499 -452.5499 -1.8711433e-09 -1.1501538e-08 1.4294584e-09 4.4586501e-09 -452.5499 0 Loop time of 0.954915 on 1 procs for 1304 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 = -452.549251719 -452.549904594 -452.549904594 Force two-norm initial, final = 0.761671 1.38863e-11 Force max component initial, final = 0.691933 1.22348e-11 Final line search alpha, max atom move = 1 1.22348e-11 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79035 | 0.79035 | 0.79035 | 0.0 | 82.77 Neigh | 0.040899 | 0.040899 | 0.040899 | 0.0 | 4.28 Comm | 0.03111 | 0.03111 | 0.03111 | 0.0 | 3.26 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.12 Other | | 0.09122 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399831 -452.55016 -452.55016 3.3922695 25.771384 -10.808027 -4.7865483 -452.55016 0 399900 -452.55016 -452.55016 -0.04851621 0.0072809886 -0.14286147 -0.0099681493 -452.55016 0 400000 -452.55016 -452.55016 -0.11376412 -0.084568073 -0.043096287 -0.213628 -452.55016 0 400100 -452.55016 -452.55016 -0.017549107 0.0026899939 0.0017598924 -0.057097206 -452.55016 0 400200 -452.55016 -452.55016 0.0004652144 0.001020666 -0.0040965962 0.0044715734 -452.55016 0 400300 -452.55016 -452.55016 0.00060383998 0.00063260126 0.00053532546 0.00064359323 -452.55016 0 400325 -452.55016 -452.55016 0.0001237706 -0.00018592224 0.00031844956 0.00023878449 -452.55016 0 Loop time of 0.345145 on 1 procs for 494 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 = -452.550162899 -452.550164168 -452.550164168 Force two-norm initial, final = 0.0303914 5.01424e-07 Force max component initial, final = 0.0274274 3.38918e-07 Final line search alpha, max atom move = 1 3.38918e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29878 | 0.29878 | 0.29878 | 0.0 | 86.57 Neigh | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.27 Comm | 0.010714 | 0.010714 | 0.010714 | 0.0 | 3.10 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.13 Other | | 0.03418 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 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 : 400325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400325 -452.56316 -452.56316 -372.37105 -740.04744 -41.222855 -335.84286 -452.56316 0 400400 -452.56398 -452.56398 2.7410621 3.5939626 3.8090416 0.82018216 -452.56398 0 400500 -452.564 -452.564 -6.5882942 13.982759 -34.043886 0.29624411 -452.564 0 400600 -452.56401 -452.56401 1.9558751 1.7285036 2.7519716 1.3871501 -452.56401 0 400700 -452.56401 -452.56401 0.8500451 0.024269529 1.1581162 1.3677496 -452.56401 0 400800 -452.56401 -452.56401 -0.0067118963 -0.016365456 -0.072420928 0.068650695 -452.56401 0 400900 -452.56401 -452.56401 -0.0068116854 0.00031706225 -0.011949599 -0.0088025195 -452.56401 0 400975 -452.56401 -452.56401 0.0075066228 -0.0061816142 0.018717653 0.00998383 -452.56401 0 Loop time of 0.513519 on 1 procs for 650 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 = -452.563160374 -452.564005425 -452.564005425 Force two-norm initial, final = 0.871713 2.35964e-05 Force max component initial, final = 0.787601 1.99106e-05 Final line search alpha, max atom move = 1 1.99106e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3857 | 0.3857 | 0.3857 | 0.0 | 75.11 Neigh | 0.064253 | 0.064253 | 0.064253 | 0.0 | 12.51 Comm | 0.018514 | 0.018514 | 0.018514 | 0.0 | 3.61 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.11 Other | | 0.04437 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15533 Ave neighs/atom = 133.905 Neighbor list builds = 168 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400975 -452.59229 -452.59229 -143.27381 -114.5953 -48.621625 -266.6045 -452.59229 0 401000 -452.59266 -452.59266 51.916024 58.393435 75.058493 22.296143 -452.59266 0 401100 -452.59269 -452.59269 -0.49735177 4.4724207 6.1962028 -12.160679 -452.59269 0 401200 -452.5927 -452.5927 2.2990214 1.3083007 2.3100885 3.278675 -452.5927 0 401300 -452.5927 -452.5927 -0.1414941 -0.023344513 0.12285018 -0.52398797 -452.5927 0 401400 -452.5927 -452.5927 0.093244985 -0.0075207007 0.19924044 0.08801522 -452.5927 0 401500 -452.5927 -452.5927 0.017336166 0.0073797121 0.0033415537 0.041287233 -452.5927 0 401600 -452.5927 -452.5927 0.0071055377 -0.0001942404 0.0023024084 0.019208445 -452.5927 0 401700 -452.5927 -452.5927 -0.013313567 -0.12966945 -0.01646591 0.10619466 -452.5927 0 401800 -452.5927 -452.5927 0.014988669 0.0098864231 0.022472778 0.012606806 -452.5927 0 401900 -452.5927 -452.5927 -0.0065092866 -0.0060145612 -0.010163356 -0.003349943 -452.5927 0 401922 -452.5927 -452.5927 -0.00016881463 -0.0027643164 0.003035915 -0.00077804251 -452.5927 0 Loop time of 0.747045 on 1 procs for 947 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 = -452.592292633 -452.59269677 -452.59269677 Force two-norm initial, final = 0.322638 6.39719e-06 Force max component initial, final = 0.283679 3.22991e-06 Final line search alpha, max atom move = 1 3.22991e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57536 | 0.57536 | 0.57536 | 0.0 | 77.02 Neigh | 0.075523 | 0.075523 | 0.075523 | 0.0 | 10.11 Comm | 0.02665 | 0.02665 | 0.02665 | 0.0 | 3.57 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.11 Other | | 0.06851 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 190 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401922 -452.62908 -452.62908 -137.8383 -15.376746 -57.796054 -340.34209 -452.62908 0 402000 -452.62972 -452.62972 0.87990124 -8.6693838 0.85981447 10.449273 -452.62972 0 402100 -452.62974 -452.62974 3.3240576 2.1142693 2.5840904 5.2738133 -452.62974 0 402200 -452.62974 -452.62974 0.95384002 0.95320502 1.3346738 0.5736412 -452.62974 0 402300 -452.62974 -452.62974 0.92693982 -0.082611211 1.3543309 1.5090998 -452.62974 0 402400 -452.62974 -452.62974 -0.016420348 -0.079554373 0.021573831 0.008719496 -452.62974 0 402500 -452.62974 -452.62974 0.016510742 -0.018470882 0.013159066 0.054844042 -452.62974 0 402553 -452.62974 -452.62974 -0.030909024 -0.0069938153 -0.035848213 -0.049885043 -452.62974 0 Loop time of 0.506991 on 1 procs for 631 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 = -452.629084471 -452.629739921 -452.629739921 Force two-norm initial, final = 0.380546 7.14722e-05 Force max component initial, final = 0.362108 5.30795e-05 Final line search alpha, max atom move = 1 5.30795e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37619 | 0.37619 | 0.37619 | 0.0 | 74.20 Neigh | 0.067319 | 0.067319 | 0.067319 | 0.0 | 13.28 Comm | 0.018398 | 0.018398 | 0.018398 | 0.0 | 3.63 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.11 Other | | 0.04443 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 178 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402553 -452.67304 -452.67304 -149.34192 10.238894 -40.703108 -417.56154 -452.67304 0 402600 -452.67399 -452.67399 -45.743008 -31.608221 -27.795143 -77.825661 -452.67399 0 402700 -452.67405 -452.67405 31.813513 46.894288 9.6233936 38.922858 -452.67405 0 402800 -452.67406 -452.67406 -1.4295328 -1.2166068 -1.2118922 -1.8600994 -452.67406 0 402900 -452.67406 -452.67406 -0.0038113638 0.03823454 -0.0018935909 -0.04777504 -452.67406 0 403000 -452.67406 -452.67406 -0.03783165 -0.04772651 -0.034168894 -0.031599547 -452.67406 0 403100 -452.67406 -452.67406 -0.010236436 -0.021485506 -0.0065148348 -0.0027089673 -452.67406 0 403109 -452.67406 -452.67406 0.033414325 0.050885332 -0.0042663029 0.053623947 -452.67406 0 Loop time of 0.452353 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.673042221 -452.674057054 -452.674057054 Force two-norm initial, final = 0.46248 8.06159e-05 Force max component initial, final = 0.444227 5.70553e-05 Final line search alpha, max atom move = 1 5.70553e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33239 | 0.33239 | 0.33239 | 0.0 | 73.48 Neigh | 0.064063 | 0.064063 | 0.064063 | 0.0 | 14.16 Comm | 0.016531 | 0.016531 | 0.016531 | 0.0 | 3.65 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.10 Other | | 0.0388 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 170 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403109 -452.7242 -452.7242 -109.13931 73.341723 44.916324 -445.67598 -452.7242 0 403200 -452.72542 -452.72542 -10.986663 -12.764794 -2.2797256 -17.915468 -452.72542 0 403300 -452.72545 -452.72545 -2.2664094 -1.7659632 -3.2095266 -1.8237384 -452.72545 0 403400 -452.72545 -452.72545 0.66481549 1.6032651 0.24273421 0.1484472 -452.72545 0 403500 -452.72545 -452.72545 0.3396611 0.29913652 0.15664924 0.56319755 -452.72545 0 403600 -452.72545 -452.72545 0.042413743 0.17617152 -0.063709228 0.014778937 -452.72545 0 403700 -452.72545 -452.72545 0.02819729 0.04968735 0.021099768 0.013804751 -452.72545 0 403800 -452.72545 -452.72545 0.013046231 0.016301869 0.0063967588 0.016440066 -452.72545 0 403900 -452.72545 -452.72545 -0.019552804 -0.015698323 -0.020278546 -0.022681543 -452.72545 0 404000 -452.72545 -452.72545 -0.0015580687 -0.0015443667 -0.0031810331 5.1193588e-05 -452.72545 0 404100 -452.72545 -452.72545 -0.0034974502 -0.001716077 -0.0077273239 -0.0010489496 -452.72545 0 404200 -452.72545 -452.72545 -0.0049925149 -0.0060280811 -0.006243243 -0.0027062205 -452.72545 0 404300 -452.72545 -452.72545 -2.5564968e-05 -9.5349531e-06 -9.6240535e-05 2.9080583e-05 -452.72545 0 404400 -452.72545 -452.72545 -2.2402603e-07 -1.4525749e-07 -7.1045736e-08 -4.5577485e-07 -452.72545 0 404500 -452.72545 -452.72545 -6.9983475e-10 6.759701e-09 2.8020546e-08 -3.6879751e-08 -452.72545 0 404600 -452.72545 -452.72545 -1.6667727e-08 -2.6593723e-08 5.8451757e-09 -2.9254635e-08 -452.72545 0 404629 -452.72545 -452.72545 -2.5866631e-09 -2.041333e-09 -9.3835945e-11 -5.6248204e-09 -452.72545 0 Loop time of 1.11953 on 1 procs for 1520 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 = -452.724198195 -452.725449303 -452.725449303 Force two-norm initial, final = 0.500467 7.16798e-12 Force max component initial, final = 0.474089 5.98454e-12 Final line search alpha, max atom move = 1 5.98454e-12 Iterations, force evaluations = 1520 3040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9034 | 0.9034 | 0.9034 | 0.0 | 80.69 Neigh | 0.071068 | 0.071068 | 0.071068 | 0.0 | 6.35 Comm | 0.037771 | 0.037771 | 0.037771 | 0.0 | 3.37 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.12 Other | | 0.1057 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 184 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404629 -452.78218 -452.78218 -60.016852 49.257296 108.08505 -337.3929 -452.78218 0 404700 -452.78341 -452.78341 8.1950916 17.301522 20.961587 -13.677834 -452.78341 0 404800 -452.78353 -452.78353 1.7840249 -1.2923253 -4.8264816 11.470882 -452.78353 0 404900 -452.78356 -452.78356 -3.6501936 -4.8691481 -4.2682802 -1.8131526 -452.78356 0 405000 -452.78358 -452.78358 -3.8238478 -5.4004332 -6.1890788 0.11796854 -452.78358 0 405100 -452.78359 -452.78359 22.612831 24.416371 25.466471 17.95565 -452.78359 0 405200 -452.78359 -452.78359 -1.1786795 -4.2614697 -5.3563166 6.0817479 -452.78359 0 405300 -452.78361 -452.78361 0.088733523 -0.60017097 0.93410708 -0.067735543 -452.78361 0 405400 -452.78361 -452.78361 4.873789 5.6782427 6.1456289 2.7974954 -452.78361 0 405500 -452.78361 -452.78361 -0.42487557 -0.47123237 -0.48706041 -0.31633392 -452.78361 0 405600 -452.78361 -452.78361 0.12656503 0.23432316 0.59606154 -0.45068962 -452.78361 0 405700 -452.78361 -452.78361 0.089033655 -1.0658037 1.7609218 -0.42801712 -452.78361 0 405800 -452.78361 -452.78361 -1.5516017 -1.3269743 -1.5316064 -1.7962244 -452.78361 0 405900 -452.78361 -452.78361 -0.018455068 -0.017421602 -0.01745465 -0.020488952 -452.78361 0 406000 -452.78361 -452.78361 0.0025848051 0.0028438268 0.0025858374 0.002324751 -452.78361 0 406095 -452.78361 -452.78361 0.001304146 0.0016649224 0.0015451492 0.00070236648 -452.78361 0 Loop time of 1.26741 on 1 procs for 1466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.782184398 -452.783612532 -452.783612532 Force two-norm initial, final = 0.405378 2.5448e-06 Force max component initial, final = 0.35887 1.77067e-06 Final line search alpha, max atom move = 1 1.77067e-06 Iterations, force evaluations = 1466 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91448 | 0.91448 | 0.91448 | 0.0 | 72.15 Neigh | 0.19281 | 0.19281 | 0.19281 | 0.0 | 15.21 Comm | 0.047664 | 0.047664 | 0.047664 | 0.0 | 3.76 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.11 Other | | 0.1109 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 513 Dangerous builds = 362 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406095 -452.85724 -452.85724 -816.20193 -602.35173 -325.15289 -1521.1012 -452.85724 0 406100 -452.86313 -452.86313 352.48429 148.36276 63.179407 845.9107 -452.86313 0 406200 -452.86804 -452.86804 133.58309 151.11155 152.46602 97.171687 -452.86804 0 406300 -452.8689 -452.8689 -13.113511 -7.6556077 -8.2970097 -23.387916 -452.8689 0 406400 -452.86902 -452.86902 -9.6944813 -7.3512094 -6.8711757 -14.861059 -452.86902 0 406500 -452.86903 -452.86903 7.846711 7.7857193 10.284505 5.4699085 -452.86903 0 406600 -452.86904 -452.86904 1.8685 2.3785491 2.409228 0.8177228 -452.86904 0 406700 -452.86905 -452.86905 -0.5529083 -0.78098594 -0.80124626 -0.076492704 -452.86905 0 406800 -452.86905 -452.86905 -0.15044825 -0.36954313 0.27829552 -0.36009715 -452.86905 0 406900 -452.86905 -452.86905 -0.14269549 -0.06110104 -0.078024217 -0.28896121 -452.86905 0 407000 -452.86905 -452.86905 -0.015025035 -0.017647309 0.0098821587 -0.037309956 -452.86905 0 407100 -452.86905 -452.86905 -0.011575693 -0.032333939 0.012368289 -0.014761427 -452.86905 0 407200 -452.86905 -452.86905 -0.00061525062 -0.0021688795 0.0005156712 -0.00019254357 -452.86905 0 407300 -452.86905 -452.86905 -0.0039462908 -0.0060176772 -0.0069938651 0.0011726699 -452.86905 0 407302 -452.86905 -452.86905 -5.6302814e-05 0.0041053602 -0.0036632076 -0.00061106105 -452.86905 0 Loop time of 1.0507 on 1 procs for 1207 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 = -452.85723713 -452.869048402 -452.869048402 Force two-norm initial, final = 1.79989 6.07668e-06 Force max component initial, final = 1.61778 4.36376e-06 Final line search alpha, max atom move = 1 4.36376e-06 Iterations, force evaluations = 1207 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72681 | 0.72681 | 0.72681 | 0.0 | 69.17 Neigh | 0.19392 | 0.19392 | 0.19392 | 0.0 | 18.46 Comm | 0.041168 | 0.041168 | 0.041168 | 0.0 | 3.92 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.11 Other | | 0.08746 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 525 Dangerous builds = 414 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407302 -452.96092 -452.96092 -359.14126 -84.075457 -155.35382 -837.99451 -452.96092 0 407400 -452.96497 -452.96497 -2.9016333 -7.1180842 4.7124688 -6.2992845 -452.96497 0 407500 -452.96506 -452.96506 1.32481 2.2791325 2.5557239 -0.86042633 -452.96506 0 407600 -452.96506 -452.96506 -4.6286005 -5.3925704 -4.7186487 -3.7745824 -452.96506 0 407700 -452.96506 -452.96506 -0.0002809074 0.011681708 -0.0095221619 -0.0030022682 -452.96506 0 407800 -452.96506 -452.96506 0.0039573074 0.0073227911 0.0030489507 0.0015001802 -452.96506 0 407890 -452.96506 -452.96506 0.0042320416 0.0047914029 0.0058323546 0.0020723672 -452.96506 0 Loop time of 0.483552 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 = -452.960922034 -452.965058988 -452.965058988 Force two-norm initial, final = 0.939081 8.87171e-06 Force max component initial, final = 0.890747 6.19762e-06 Final line search alpha, max atom move = 1 6.19762e-06 Iterations, force evaluations = 588 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33664 | 0.33664 | 0.33664 | 0.0 | 69.62 Neigh | 0.087849 | 0.087849 | 0.087849 | 0.0 | 18.17 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 3.87 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.11 Other | | 0.03975 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 238 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407890 -453.05306 -453.05306 -224.54576 12.052147 -98.08334 -587.60609 -453.05306 0 407900 -453.05485 -453.05485 52.515408 -64.963416 -77.68042 300.19006 -453.05485 0 408000 -453.05568 -453.05568 1.3416666 -1.4306838 -2.1245846 7.5802682 -453.05568 0 408100 -453.05576 -453.05576 -1.9509668 -5.6283047 -6.1133944 5.8887987 -453.05576 0 408200 -453.05577 -453.05577 -2.2724881 -1.450229 -1.1001179 -4.2671175 -453.05577 0 408300 -453.05577 -453.05577 -4.0725776 -0.73468918 -4.1012023 -7.3818413 -453.05577 0 408400 -453.05578 -453.05578 0.13333488 0.21823684 -0.0077398692 0.18950768 -453.05578 0 408500 -453.05578 -453.05578 -0.073083704 -0.06924677 -0.12537592 -0.024628427 -453.05578 0 408600 -453.05578 -453.05578 0.0063716238 -0.041327429 0.051783607 0.0086586928 -453.05578 0 408700 -453.05578 -453.05578 0.00042943485 0.00041782855 0.000489952 0.00038052401 -453.05578 0 408800 -453.05578 -453.05578 6.6066755e-06 7.2362669e-06 5.8511855e-05 -4.5928095e-05 -453.05578 0 408900 -453.05578 -453.05578 2.184962e-07 1.9345675e-07 1.0439313e-07 3.5763872e-07 -453.05578 0 409000 -453.05578 -453.05578 1.5410552e-08 1.7707179e-08 3.879302e-09 2.4645173e-08 -453.05578 0 409100 -453.05578 -453.05578 1.2783736e-09 4.1636217e-09 -1.72781e-09 1.3993092e-09 -453.05578 0 409103 -453.05578 -453.05578 5.1280694e-10 -6.8565476e-11 1.2179289e-09 3.890574e-10 -453.05578 0 Loop time of 0.954821 on 1 procs for 1213 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 = -453.053060392 -453.055776016 -453.055776016 Force two-norm initial, final = 0.66511 2.29823e-12 Force max component initial, final = 0.624456 1.294e-12 Final line search alpha, max atom move = 1 1.294e-12 Iterations, force evaluations = 1213 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7105 | 0.7105 | 0.7105 | 0.0 | 74.41 Neigh | 0.12389 | 0.12389 | 0.12389 | 0.0 | 12.98 Comm | 0.035158 | 0.035158 | 0.035158 | 0.0 | 3.68 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.11 Other | | 0.08404 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 334 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409103 -453.13416 -453.13416 -240.33364 52.199011 -414.84994 -358.34998 -453.13416 0 409200 -453.13655 -453.13655 56.132051 79.909838 81.266953 7.2193621 -453.13655 0 409300 -453.13661 -453.13661 6.3859632 14.527741 12.927896 -8.2977464 -453.13661 0 409400 -453.13661 -453.13661 -1.7225502 -0.59114561 -0.54760806 -4.028897 -453.13661 0 409500 -453.13661 -453.13661 1.2058654 1.3097341 0.8804822 1.4273798 -453.13661 0 409600 -453.13661 -453.13661 0.64505596 0.90616443 0.87347124 0.15553221 -453.13661 0 409700 -453.13661 -453.13661 -0.038430032 -0.042365072 0.0057951832 -0.078720207 -453.13661 0 409722 -453.13661 -453.13661 -0.02749614 -0.06035772 0.059955457 -0.082086157 -453.13661 0 Loop time of 0.533548 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.134160782 -453.136613064 -453.136613064 Force two-norm initial, final = 0.616854 0.000128255 Force max component initial, final = 0.440811 8.72265e-05 Final line search alpha, max atom move = 1 8.72265e-05 Iterations, force evaluations = 619 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37512 | 0.37512 | 0.37512 | 0.0 | 70.31 Neigh | 0.091467 | 0.091467 | 0.091467 | 0.0 | 17.14 Comm | 0.020594 | 0.020594 | 0.020594 | 0.0 | 3.86 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.10 Other | | 0.04572 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 247 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409722 -453.20463 -453.20463 88.642149 226.15475 -219.44395 259.21566 -453.20463 0 409800 -453.20561 -453.20561 19.640937 13.469982 9.2801905 36.172638 -453.20561 0 409900 -453.20562 -453.20562 1.4695615 3.9652934 -6.1149773 6.5583683 -453.20562 0 410000 -453.20563 -453.20563 -1.0130422 0.94352879 1.8079232 -5.7905785 -453.20563 0 410100 -453.20564 -453.20564 -4.8768222 -3.695771 -3.4613866 -7.473309 -453.20564 0 410200 -453.20564 -453.20564 0.9482039 1.0349543 1.6035335 0.20612385 -453.20564 0 410300 -453.20564 -453.20564 0.68915359 0.4029848 0.78150898 0.882967 -453.20564 0 410400 -453.20565 -453.20565 -0.11170125 -1.1637754 -0.27475418 1.1034258 -453.20565 0 410500 -453.20565 -453.20565 -0.22149441 -1.0128929 -0.072511218 0.42092089 -453.20565 0 410600 -453.20565 -453.20565 5.8683192e-05 -0.00069997084 -0.00043724667 0.0013132671 -453.20565 0 410694 -453.20565 -453.20565 5.2713396e-05 -4.927433e-05 0.00016135308 4.6061439e-05 -453.20565 0 Loop time of 0.796418 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.204629641 -453.205645233 -453.205645233 Force two-norm initial, final = 0.453793 1.87628e-07 Force max component initial, final = 0.275385 1.71466e-07 Final line search alpha, max atom move = 1 1.71466e-07 Iterations, force evaluations = 972 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58113 | 0.58113 | 0.58113 | 0.0 | 72.97 Neigh | 0.11532 | 0.11532 | 0.11532 | 0.0 | 14.48 Comm | 0.02976 | 0.02976 | 0.02976 | 0.0 | 3.74 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.11 Other | | 0.06917 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 320 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410694 -453.25428 -453.25428 -408.71879 -325.35542 -247.97082 -652.83012 -453.25428 0 410700 -453.25594 -453.25594 -162.93551 -147.23148 -156.59957 -184.97547 -453.25594 0 410800 -453.25665 -453.25665 1.1947755 2.9845665 4.0857723 -3.4860123 -453.25665 0 410900 -453.25671 -453.25671 -1.9982143 -0.93584731 -0.24527769 -4.8135179 -453.25671 0 411000 -453.25672 -453.25672 -25.929145 -36.330039 -34.36732 -7.0900755 -453.25672 0 411100 -453.25673 -453.25673 -4.5631134 -3.9738945 -4.1856106 -5.5298351 -453.25673 0 411200 -453.25674 -453.25674 -2.3274117 -2.0766657 -1.8749603 -3.0306091 -453.25674 0 411300 -453.25674 -453.25674 0.44650418 0.37306031 0.31326034 0.65319188 -453.25674 0 411400 -453.25674 -453.25674 -0.50501367 -0.67252429 -0.52470451 -0.31781221 -453.25674 0 411500 -453.25674 -453.25674 0.0053408542 0.010073323 0.00087059803 0.0050786413 -453.25674 0 411549 -453.25674 -453.25674 0.0030405077 -0.0072351021 0.00053986429 0.015816761 -453.25674 0 Loop time of 0.776535 on 1 procs for 855 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 = -453.254280903 -453.25674018 -453.25674018 Force two-norm initial, final = 0.836088 2.22347e-05 Force max component initial, final = 0.693548 1.68038e-05 Final line search alpha, max atom move = 1 1.68038e-05 Iterations, force evaluations = 855 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54241 | 0.54241 | 0.54241 | 0.0 | 69.85 Neigh | 0.13619 | 0.13619 | 0.13619 | 0.0 | 17.54 Comm | 0.029946 | 0.029946 | 0.029946 | 0.0 | 3.86 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.10 Other | | 0.06702 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 356 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411549 -453.28798 -453.28798 -321.75349 -344.53416 -145.43001 -475.29631 -453.28798 0 411600 -453.28899 -453.28899 -25.001705 -29.745907 -38.699336 -6.5598715 -453.28899 0 411700 -453.28904 -453.28904 -2.1184124 -2.3353992 -3.8952535 -0.12458439 -453.28904 0 411800 -453.28905 -453.28905 -0.19663127 -0.83966408 0.71919335 -0.46942309 -453.28905 0 411900 -453.28906 -453.28906 -5.3086782 -5.1543412 -5.0805696 -5.6911239 -453.28906 0 412000 -453.28906 -453.28906 6.2264563 7.1217567 6.5588818 4.9987303 -453.28906 0 412100 -453.28906 -453.28906 -0.64409151 1.3755934 -1.3292081 -1.9786598 -453.28906 0 412200 -453.28906 -453.28906 0.22856224 0.11117671 0.29261707 0.28189295 -453.28906 0 412300 -453.28906 -453.28906 0.025984992 0.10187792 -0.03521663 0.011293682 -453.28906 0 412400 -453.28906 -453.28906 0.0067249898 0.0086185201 0.0027506787 0.0088057707 -453.28906 0 412440 -453.28906 -453.28906 0.004085201 0.01463557 -0.0024772428 9.7275693e-05 -453.28906 0 Loop time of 0.799742 on 1 procs for 891 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 = -453.287980338 -453.289058972 -453.289058972 Force two-norm initial, final = 0.652702 1.60643e-05 Force max component initial, final = 0.50484 1.55439e-05 Final line search alpha, max atom move = 1 1.55439e-05 Iterations, force evaluations = 891 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58009 | 0.58009 | 0.58009 | 0.0 | 72.53 Neigh | 0.11679 | 0.11679 | 0.11679 | 0.0 | 14.60 Comm | 0.030244 | 0.030244 | 0.030244 | 0.0 | 3.78 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.11 Other | | 0.07158 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 298 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412440 -453.29665 -453.29665 -122.52411 -220.88114 18.628481 -165.31968 -453.29665 0 412500 -453.29679 -453.29679 -23.072517 -24.648808 -26.849374 -17.719367 -453.29679 0 412600 -453.2968 -453.2968 10.162053 4.2296053 1.0077756 25.248777 -453.2968 0 412700 -453.2968 -453.2968 1.4796486 -0.4265465 1.164662 3.7008303 -453.2968 0 412800 -453.2968 -453.2968 -0.069103216 -0.44996376 -0.1634822 0.40613631 -453.2968 0 412900 -453.2968 -453.2968 0.015993952 0.039296117 0.009973467 -0.0012877273 -453.2968 0 413000 -453.2968 -453.2968 0.051439614 0.1346307 0.0030893963 0.016598748 -453.2968 0 413100 -453.2968 -453.2968 0.0012703719 0.0027116869 0.00037364673 0.00072578215 -453.2968 0 413200 -453.2968 -453.2968 2.9591408e-05 0.00027138346 -0.00017684609 -5.7631481e-06 -453.2968 0 413300 -453.2968 -453.2968 1.1219402e-06 -1.655917e-06 3.455533e-06 1.5662047e-06 -453.2968 0 413400 -453.2968 -453.2968 1.9944289e-08 -1.3946363e-07 1.5396741e-07 4.5329087e-08 -453.2968 0 413500 -453.2968 -453.2968 -9.3910092e-09 -1.7711236e-09 -6.0570532e-09 -2.0344851e-08 -453.2968 0 413503 -453.2968 -453.2968 -1.9040131e-09 -4.2843598e-09 -1.7376044e-09 3.0992502e-10 -453.2968 0 Loop time of 0.777552 on 1 procs for 1063 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 = -453.296649708 -453.296799843 -453.296799843 Force two-norm initial, final = 0.296154 5.87794e-12 Force max component initial, final = 0.234574 4.55022e-12 Final line search alpha, max atom move = 1 4.55022e-12 Iterations, force evaluations = 1063 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6312 | 0.6312 | 0.6312 | 0.0 | 81.18 Neigh | 0.044496 | 0.044496 | 0.044496 | 0.0 | 5.72 Comm | 0.026347 | 0.026347 | 0.026347 | 0.0 | 3.39 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.12 Other | | 0.07436 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 118 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 : 413503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413503 -453.27927 -453.27927 1.2705022 -180.44976 101.12892 83.132344 -453.27927 0 413600 -453.27939 -453.27939 5.0566864 0.75853865 5.3135806 9.0979399 -453.27939 0 413700 -453.2794 -453.2794 -0.30450769 -1.4172906 -3.0286979 3.5324654 -453.2794 0 413800 -453.2794 -453.2794 0.39515454 0.66869706 0.74807979 -0.23131323 -453.2794 0 413900 -453.2794 -453.2794 -0.30543235 -6.6425361 6.2178503 -0.49161126 -453.2794 0 414000 -453.2794 -453.2794 -0.34621468 -0.70169329 -0.46860458 0.13165384 -453.2794 0 414100 -453.2794 -453.2794 0.98109363 0.81776921 0.62275581 1.5027559 -453.2794 0 414199 -453.2794 -453.2794 -0.0039051013 -0.0023819238 -0.0056633301 -0.0036700499 -453.2794 0 Loop time of 0.521843 on 1 procs for 696 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 = -453.279272035 -453.279398428 -453.279398428 Force two-norm initial, final = 0.238884 7.78806e-06 Force max component initial, final = 0.191624 6.01345e-06 Final line search alpha, max atom move = 1 6.01345e-06 Iterations, force evaluations = 696 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4203 | 0.4203 | 0.4203 | 0.0 | 80.54 Neigh | 0.032298 | 0.032298 | 0.032298 | 0.0 | 6.19 Comm | 0.017941 | 0.017941 | 0.017941 | 0.0 | 3.44 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.12 Other | | 0.05059 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414199 -453.24357 -453.24357 18.546954 -154.11855 104.62106 105.13835 -453.24357 0 414200 -453.2436 -453.2436 -118.86117 -110.28655 -99.648571 -146.6484 -453.2436 0 414300 -453.24449 -453.24449 -39.794819 -36.764898 -54.864153 -27.755407 -453.24449 0 414400 -453.24454 -453.24454 -16.371955 -5.6733487 -5.0270444 -38.415472 -453.24454 0 414500 -453.24456 -453.24456 1.6485293 -0.017042965 -0.37901197 5.3416428 -453.24456 0 414600 -453.24456 -453.24456 1.8928557 -4.7024937 7.6255948 2.7554659 -453.24456 0 414700 -453.24457 -453.24457 -1.4686034 -2.2204271 -2.397273 0.21188996 -453.24457 0 414800 -453.24457 -453.24457 3.6538036 2.6837513 3.9125145 4.3651449 -453.24457 0 414900 -453.24457 -453.24457 -0.044128218 -1.0461708 -1.1646969 2.0784831 -453.24457 0 415000 -453.24458 -453.24458 1.5064506 -1.5442694 3.8946292 2.1689921 -453.24458 0 415100 -453.24458 -453.24458 -0.007989054 0.036208925 0.065460863 -0.12563695 -453.24458 0 415200 -453.24458 -453.24458 -8.3232167e-05 -0.0044800642 -0.0172613 0.021491668 -453.24458 0 415300 -453.24458 -453.24458 1.2313061e-06 -1.2201883e-05 2.5946239e-05 -1.0050437e-05 -453.24458 0 415400 -453.24458 -453.24458 8.0009243e-07 4.7511791e-07 4.3510918e-07 1.4900502e-06 -453.24458 0 415443 -453.24458 -453.24458 1.6844223e-08 -3.973326e-09 1.9094343e-08 3.5411653e-08 -453.24458 0 Loop time of 1.05514 on 1 procs for 1244 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 = -453.243573122 -453.244577788 -453.244577788 Force two-norm initial, final = 0.242283 4.86888e-11 Force max component initial, final = 0.163666 3.76026e-11 Final line search alpha, max atom move = 1 3.76026e-11 Iterations, force evaluations = 1244 2527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75895 | 0.75895 | 0.75895 | 0.0 | 71.93 Neigh | 0.16326 | 0.16326 | 0.16326 | 0.0 | 15.47 Comm | 0.039856 | 0.039856 | 0.039856 | 0.0 | 3.78 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.11 Other | | 0.0917 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 404 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415443 -453.19857 -453.19857 67.131421 68.504423 38.592661 94.297177 -453.19857 0 415500 -453.19907 -453.19907 -0.49377712 0.83695556 1.9974158 -4.3157027 -453.19907 0 415600 -453.19908 -453.19908 1.0716965 0.86507957 1.2163645 1.1336455 -453.19908 0 415700 -453.19908 -453.19908 1.168113 1.3479956 2.0718124 0.084531061 -453.19908 0 415800 -453.19908 -453.19908 1.0141915 0.56192338 1.2090098 1.2716415 -453.19908 0 415900 -453.19908 -453.19908 0.020998954 0.056174476 0.0049517218 0.0018706639 -453.19908 0 416000 -453.19908 -453.19908 0.034839142 0.017661078 0.058665589 0.028190758 -453.19908 0 416100 -453.19908 -453.19908 0.037051045 0.0024543774 0.07996308 0.028735677 -453.19908 0 416200 -453.19908 -453.19908 -1.9513503e-05 0.00011731061 -7.6068066e-06 -0.00016824431 -453.19908 0 416206 -453.19908 -453.19908 -0.00015589878 -0.00074330983 -0.0012603851 0.0015359986 -453.19908 0 Loop time of 0.585733 on 1 procs for 763 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 = -453.198572655 -453.199080801 -453.199080801 Force two-norm initial, final = 0.164822 2.36535e-06 Force max component initial, final = 0.10014 1.63114e-06 Final line search alpha, max atom move = 1 1.63114e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47877 | 0.47877 | 0.47877 | 0.0 | 81.74 Neigh | 0.027537 | 0.027537 | 0.027537 | 0.0 | 4.70 Comm | 0.019802 | 0.019802 | 0.019802 | 0.0 | 3.38 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.13 Other | | 0.05875 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 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 : 416206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416206 -453.14632 -453.14632 -22.103137 -109.34947 29.537028 13.503031 -453.14632 0 416300 -453.14688 -453.14688 1.2539931 -0.15982258 -0.86130279 4.7831047 -453.14688 0 416400 -453.14689 -453.14689 3.4393808 8.560615 7.0030109 -5.2454833 -453.14689 0 416500 -453.14689 -453.14689 1.3301469 -0.25945553 1.7640313 2.4858651 -453.14689 0 416600 -453.14689 -453.14689 2.3629726 3.9064109 2.029721 1.152786 -453.14689 0 416700 -453.14689 -453.14689 -3.0866015 -2.7947479 -3.2099394 -3.2551172 -453.14689 0 416800 -453.14689 -453.14689 0.00057355943 -0.013808152 0.010853126 0.0046757036 -453.14689 0 416900 -453.14689 -453.14689 0.00011173111 1.987697e-05 0.00015147278 0.00016384358 -453.14689 0 417000 -453.14689 -453.14689 6.7050441e-07 8.4136041e-07 5.9402824e-07 5.7612458e-07 -453.14689 0 417100 -453.14689 -453.14689 -5.2133705e-09 -2.2844867e-08 5.4397059e-09 1.7650492e-09 -453.14689 0 417129 -453.14689 -453.14689 1.0814595e-08 4.4615964e-09 1.127018e-08 1.6712009e-08 -453.14689 0 Loop time of 0.745458 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.146319238 -453.146890958 -453.146890958 Force two-norm initial, final = 0.160917 2.89522e-11 Force max component initial, final = 0.116131 1.7748e-11 Final line search alpha, max atom move = 1 1.7748e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58463 | 0.58463 | 0.58463 | 0.0 | 78.43 Neigh | 0.061542 | 0.061542 | 0.061542 | 0.0 | 8.26 Comm | 0.026303 | 0.026303 | 0.026303 | 0.0 | 3.53 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.12 Other | | 0.07194 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 150 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417129 -453.08846 -453.08846 112.38227 -32.300449 86.460926 282.98634 -453.08846 0 417200 -453.08943 -453.08943 8.0817727 2.5749982 40.384309 -18.713989 -453.08943 0 417300 -453.08945 -453.08945 7.0506066 -5.5315386 -9.1922042 35.875563 -453.08945 0 417400 -453.08946 -453.08946 -1.2597083 -2.050023 1.3804176 -3.1095194 -453.08946 0 417500 -453.08946 -453.08946 0.45060285 1.0056987 0.5560308 -0.2099209 -453.08946 0 417600 -453.08946 -453.08946 -0.92486585 -1.3128214 -0.60075982 -0.86101638 -453.08946 0 417700 -453.08946 -453.08946 -0.047187175 -0.11920851 0.012014439 -0.034367451 -453.08946 0 417800 -453.08946 -453.08946 -0.097186198 -0.10083408 -0.052823182 -0.13790133 -453.08946 0 417900 -453.08946 -453.08946 0.063731392 0.064966821 0.057942597 0.068284757 -453.08946 0 418000 -453.08946 -453.08946 -0.0024328078 -0.0039671983 -0.00088572953 -0.0024454955 -453.08946 0 418100 -453.08946 -453.08946 -0.0022859676 -0.00072612615 -0.001058454 -0.0050733227 -453.08946 0 418200 -453.08946 -453.08946 -1.5966541e-07 0.00018691553 -0.00039692301 0.00020952848 -453.08946 0 418300 -453.08946 -453.08946 6.4090738e-08 1.9481187e-08 1.5046377e-07 2.2327255e-08 -453.08946 0 418400 -453.08946 -453.08946 -1.6918993e-07 -1.5922462e-07 -1.665686e-07 -1.8177658e-07 -453.08946 0 418500 -453.08946 -453.08946 1.8196045e-09 2.0868427e-09 6.1430289e-09 -2.771058e-09 -453.08946 0 418529 -453.08946 -453.08946 -3.8603845e-09 -6.9621541e-09 -3.4910852e-09 -1.127914e-09 -453.08946 0 Loop time of 1.17146 on 1 procs for 1400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.088455292 -453.089462407 -453.089462407 Force two-norm initial, final = 0.343715 1.01143e-11 Force max component initial, final = 0.300536 7.39526e-12 Final line search alpha, max atom move = 1 7.39526e-12 Iterations, force evaluations = 1400 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93001 | 0.93001 | 0.93001 | 0.0 | 79.39 Neigh | 0.083091 | 0.083091 | 0.083091 | 0.0 | 7.09 Comm | 0.040556 | 0.040556 | 0.040556 | 0.0 | 3.46 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.02 Modify | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.12 Other | | 0.1161 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 202 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418529 -453.03019 -453.03019 194.69587 61.242182 110.90227 411.94317 -453.03019 0 418600 -453.03149 -453.03149 -75.371863 -76.878826 -95.861245 -53.375519 -453.03149 0 418700 -453.03153 -453.03153 1.1448427 1.7101656 1.8222928 -0.097930382 -453.03153 0 418800 -453.03153 -453.03153 -1.0155614 -0.84739519 -0.79296336 -1.4063258 -453.03153 0 418900 -453.03153 -453.03153 -2.1470845 -1.5732902 -1.7473072 -3.1206561 -453.03153 0 419000 -453.03153 -453.03153 0.19083292 0.11401592 0.17393056 0.28455229 -453.03153 0 419100 -453.03153 -453.03153 0.012674956 0.010681318 0.011997749 0.015345801 -453.03153 0 419158 -453.03153 -453.03153 0.034472208 -0.0082626152 0.095516552 0.016162688 -453.03153 0 Loop time of 0.508049 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.030187737 -453.031534147 -453.031534147 Force two-norm initial, final = 0.481478 0.000104422 Force max component initial, final = 0.437522 0.000101464 Final line search alpha, max atom move = 1 0.000101464 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39137 | 0.39137 | 0.39137 | 0.0 | 77.03 Neigh | 0.050872 | 0.050872 | 0.050872 | 0.0 | 10.01 Comm | 0.017975 | 0.017975 | 0.017975 | 0.0 | 3.54 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.12 Other | | 0.04711 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 419158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419158 -452.97857 -452.97857 364.48936 395.34737 166.11388 532.00683 -452.97857 0 419200 -452.98043 -452.98043 -42.182365 -67.940448 -25.286166 -33.32048 -452.98043 0 419300 -452.98051 -452.98051 0.83955586 -1.0217086 -1.5862859 5.1266621 -452.98051 0 419400 -452.98051 -452.98051 0.37835032 -4.4230579 -5.8876768 11.445786 -452.98051 0 419500 -452.98052 -452.98052 1.5619373 0.5421789 0.70991579 3.4337172 -452.98052 0 419600 -452.98052 -452.98052 -4.1672978 -1.1840412 -5.1782821 -6.13957 -452.98052 0 419700 -452.98052 -452.98052 -0.091134101 -0.089486383 -0.12440338 -0.059512538 -452.98052 0 419800 -452.98052 -452.98052 -0.15585747 -0.054342832 -0.17369842 -0.23953117 -452.98052 0 419900 -452.98052 -452.98052 0.045262019 0.079378059 0.18468686 -0.12827886 -452.98052 0 420000 -452.98052 -452.98052 0.020623911 0.00099445778 0.042119594 0.018757681 -452.98052 0 420100 -452.98052 -452.98052 0.011839472 0.015207406 0.013622637 0.0066883716 -452.98052 0 420170 -452.98052 -452.98052 0.012920851 0.0056157275 0.010105589 0.023041238 -452.98052 0 Loop time of 0.833465 on 1 procs for 1012 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 = -452.978574609 -452.980521335 -452.980521335 Force two-norm initial, final = 0.745628 3.71115e-05 Force max component initial, final = 0.565106 2.44753e-05 Final line search alpha, max atom move = 1 2.44753e-05 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63593 | 0.63593 | 0.63593 | 0.0 | 76.30 Neigh | 0.089258 | 0.089258 | 0.089258 | 0.0 | 10.71 Comm | 0.029745 | 0.029745 | 0.029745 | 0.0 | 3.57 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.11 Other | | 0.07742 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 222 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420170 -452.9419 -452.9419 218.9144 139.77311 96.472961 420.49712 -452.9419 0 420200 -452.94285 -452.94285 -33.839609 -19.393164 3.9245984 -86.050261 -452.94285 0 420300 -452.94293 -452.94293 -5.0028495 -3.410985 -3.0110968 -8.5864665 -452.94293 0 420400 -452.94294 -452.94294 -1.7379031 -0.80364494 -0.58497962 -3.8250847 -452.94294 0 420500 -452.94294 -452.94294 -0.32602273 -0.37264775 -0.23420028 -0.37122015 -452.94294 0 420600 -452.94294 -452.94294 -0.25595227 -0.013950875 -0.51328887 -0.24061706 -452.94294 0 420700 -452.94294 -452.94294 -0.046458205 -0.069760636 -0.061105498 -0.0085084799 -452.94294 0 420800 -452.94294 -452.94294 -1.6727609e-06 -3.558429e-05 1.6126223e-05 1.4439784e-05 -452.94294 0 420900 -452.94294 -452.94294 1.5489584e-07 -3.3405236e-06 4.8234124e-06 -1.0182013e-06 -452.94294 0 421000 -452.94294 -452.94294 3.7247893e-07 2.2783366e-07 3.9977136e-07 4.8983176e-07 -452.94294 0 421100 -452.94294 -452.94294 -3.7174077e-09 2.1528121e-09 4.1617642e-09 -1.7466799e-08 -452.94294 0 421116 -452.94294 -452.94294 5.2121584e-11 -1.5554484e-09 -2.6173303e-11 1.7379864e-09 -452.94294 0 Loop time of 0.729586 on 1 procs for 946 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.941897702 -452.942942666 -452.942942666 Force two-norm initial, final = 0.497796 3.94337e-12 Force max component initial, final = 0.446755 1.84636e-12 Final line search alpha, max atom move = 1 1.84636e-12 Iterations, force evaluations = 946 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55876 | 0.55876 | 0.55876 | 0.0 | 76.59 Neigh | 0.078332 | 0.078332 | 0.078332 | 0.0 | 10.74 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 3.56 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.11 Other | | 0.0655 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 204 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421116 -452.90869 -452.90869 163.92302 91.170416 55.616924 344.98172 -452.90869 0 421200 -452.90929 -452.90929 -29.22276 -30.024649 -30.556596 -27.087034 -452.90929 0 421300 -452.90932 -452.90932 0.081895436 -10.504346 -0.79061987 11.540652 -452.90932 0 421400 -452.90932 -452.90932 0.038618452 0.21515979 0.0070586572 -0.10636309 -452.90932 0 421500 -452.90932 -452.90932 -0.074772068 -0.17005958 0.17624465 -0.23050127 -452.90932 0 421600 -452.90932 -452.90932 -0.0086150416 -0.012234947 -0.0024250394 -0.011185139 -452.90932 0 421700 -452.90932 -452.90932 -0.0032068809 -0.0016038949 -0.0044795393 -0.0035372085 -452.90932 0 421788 -452.90932 -452.90932 -0.0014061349 -0.0031892683 -0.00033948245 -0.00068965407 -452.90932 0 Loop time of 0.533338 on 1 procs for 672 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 = -452.908693336 -452.909318454 -452.909318454 Force two-norm initial, final = 0.394928 3.53568e-06 Force max component initial, final = 0.366569 3.38916e-06 Final line search alpha, max atom move = 1 3.38916e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3972 | 0.3972 | 0.3972 | 0.0 | 74.47 Neigh | 0.070119 | 0.070119 | 0.070119 | 0.0 | 13.15 Comm | 0.019327 | 0.019327 | 0.019327 | 0.0 | 3.62 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.10 Other | | 0.04604 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 182 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421788 -452.88411 -452.88411 299.51036 468.51784 50.660906 379.35233 -452.88411 0 421800 -452.88468 -452.88468 61.506131 80.96691 121.04081 -17.489332 -452.88468 0 421900 -452.8849 -452.8849 0.52251299 -0.50394238 -0.66134219 2.7328236 -452.8849 0 422000 -452.88491 -452.88491 -9.7924957 -9.8176096 -2.3687276 -17.19115 -452.88491 0 422100 -452.88492 -452.88492 -0.52303709 -0.6920281 -0.47821006 -0.39887309 -452.88492 0 422200 -452.88492 -452.88492 -0.66125272 -0.76236332 -0.8049335 -0.41646133 -452.88492 0 422300 -452.88492 -452.88492 -0.040035671 -0.14238923 -0.020793504 0.043075721 -452.88492 0 422400 -452.88492 -452.88492 0.0024554045 -0.0024111735 0.010809273 -0.0010318855 -452.88492 0 422500 -452.88492 -452.88492 0.00051240788 0.00051800782 0.00047788705 0.00054132875 -452.88492 0 422600 -452.88492 -452.88492 -5.6363671e-07 -2.4542098e-06 -6.2983729e-06 7.0616726e-06 -452.88492 0 422700 -452.88492 -452.88492 -2.2018736e-09 -1.4436843e-08 -6.6148118e-09 1.4446034e-08 -452.88492 0 422775 -452.88492 -452.88492 1.5844479e-09 1.2909335e-09 7.2383493e-09 -3.7759391e-09 -452.88492 0 Loop time of 0.773603 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.884113716 -452.884916167 -452.884916167 Force two-norm initial, final = 0.649935 9.70941e-12 Force max component initial, final = 0.497882 7.69529e-12 Final line search alpha, max atom move = 1 7.69529e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60093 | 0.60093 | 0.60093 | 0.0 | 77.68 Neigh | 0.074175 | 0.074175 | 0.074175 | 0.0 | 9.59 Comm | 0.02685 | 0.02685 | 0.02685 | 0.0 | 3.47 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.11 Other | | 0.07058 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 198 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422775 -452.87487 -452.87487 128.88453 119.8346 24.915086 241.9039 -452.87487 0 422800 -452.87503 -452.87503 2.2727061 -2.3053806 -2.886692 12.010191 -452.87503 0 422900 -452.87507 -452.87507 -10.132014 -12.972235 -12.243648 -5.1801599 -452.87507 0 423000 -452.87507 -452.87507 -0.23352567 -0.54831173 -0.25555884 0.10329357 -452.87507 0 423100 -452.87507 -452.87507 0.097758514 0.020554288 0.069062186 0.20365907 -452.87507 0 423200 -452.87507 -452.87507 -0.054082613 0.034569752 -0.17749438 -0.019323216 -452.87507 0 423300 -452.87507 -452.87507 -0.035489446 -0.013197972 -0.077152726 -0.016117641 -452.87507 0 423400 -452.87507 -452.87507 -0.003538234 -9.6875391e-05 -0.0053182078 -0.0051996188 -452.87507 0 423500 -452.87507 -452.87507 0.0005913776 0.011377925 -0.0077489848 -0.0018548073 -452.87507 0 423600 -452.87507 -452.87507 -1.0048172e-05 -1.2195962e-05 -2.7123858e-06 -1.5236167e-05 -452.87507 0 423700 -452.87507 -452.87507 1.2921333e-06 2.6069927e-06 -6.800428e-08 1.3374114e-06 -452.87507 0 423800 -452.87507 -452.87507 -1.8608731e-08 -3.3525696e-08 1.7942913e-09 -2.4094789e-08 -452.87507 0 423900 -452.87507 -452.87507 -3.1265309e-08 -3.9459531e-08 -6.6964236e-08 1.2627839e-08 -452.87507 0 423945 -452.87507 -452.87507 6.2151206e-09 1.8621498e-08 -8.8446824e-09 8.8685464e-09 -452.87507 0 Loop time of 0.833455 on 1 procs for 1170 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.874869842 -452.875066773 -452.875066773 Force two-norm initial, final = 0.29091 2.48841e-11 Force max component initial, final = 0.25711 1.97929e-11 Final line search alpha, max atom move = 1 1.97929e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69301 | 0.69301 | 0.69301 | 0.0 | 83.15 Neigh | 0.033767 | 0.033767 | 0.033767 | 0.0 | 4.05 Comm | 0.027075 | 0.027075 | 0.027075 | 0.0 | 3.25 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.12 Other | | 0.0784 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423945 -452.86788 -452.86788 -47.272282 -289.80501 0.014307622 147.97386 -452.86788 0 424000 -452.86801 -452.86801 -0.27978978 -2.5578868 0.0013719246 1.7171455 -452.86801 0 424100 -452.86802 -452.86802 -1.0950481 -0.10127565 -0.17361881 -3.0102498 -452.86802 0 424200 -452.86803 -452.86803 -0.094310232 -0.42842474 -0.51733342 0.66282746 -452.86803 0 424300 -452.86803 -452.86803 0.2609266 -0.019369984 1.0587358 -0.25658603 -452.86803 0 424400 -452.86803 -452.86803 -0.081935823 -0.00013759129 -0.042232356 -0.20343752 -452.86803 0 424500 -452.86803 -452.86803 0.05308859 -0.019891175 0.073041237 0.10611571 -452.86803 0 424600 -452.86803 -452.86803 0.0093519301 0.01092967 0.011436312 0.0056898077 -452.86803 0 424662 -452.86803 -452.86803 -0.0035409954 0.0019995261 -0.0003937243 -0.012228788 -452.86803 0 Loop time of 0.571819 on 1 procs for 717 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 = -452.867881735 -452.868028418 -452.868028418 Force two-norm initial, final = 0.347482 1.64126e-05 Force max component initial, final = 0.308045 1.29959e-05 Final line search alpha, max atom move = 1 1.29959e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44429 | 0.44429 | 0.44429 | 0.0 | 77.70 Neigh | 0.054116 | 0.054116 | 0.054116 | 0.0 | 9.46 Comm | 0.019955 | 0.019955 | 0.019955 | 0.0 | 3.49 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.11 Other | | 0.0527 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 148 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424662 -452.87804 -452.87804 3.4322024 -294.44282 21.044186 283.69525 -452.87804 0 424700 -452.8786 -452.8786 -52.205828 -81.476544 -40.656937 -34.484003 -452.8786 0 424800 -452.87873 -452.87873 13.225091 5.6742792 3.9419562 30.059038 -452.87873 0 424900 -452.87877 -452.87877 -6.360593 -9.9928617 -9.4486516 0.35973421 -452.87877 0 425000 -452.87879 -452.87879 0.20971943 0.35572875 -1.1916642 1.4650938 -452.87879 0 425100 -452.8788 -452.8788 2.9908253 -2.3466894 -3.3294951 14.64866 -452.8788 0 425200 -452.8788 -452.8788 0.10689314 0.30352041 0.24694425 -0.22978524 -452.8788 0 425300 -452.8788 -452.8788 0.076838184 0.035557419 0.092044971 0.10291216 -452.8788 0 425400 -452.8788 -452.8788 -0.0046933749 -0.0044838301 -0.004030091 -0.0055662038 -452.8788 0 425500 -452.8788 -452.8788 0.0025931674 0.0022157228 0.0028373622 0.0027264172 -452.8788 0 425559 -452.8788 -452.8788 0.00067777557 0.00035288174 0.00076968338 0.00091076158 -452.8788 0 Loop time of 0.77393 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.878042645 -452.878803583 -452.878803583 Force two-norm initial, final = 0.440003 1.33605e-06 Force max component initial, final = 0.31297 9.67769e-07 Final line search alpha, max atom move = 1 9.67769e-07 Iterations, force evaluations = 897 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55482 | 0.55482 | 0.55482 | 0.0 | 71.69 Neigh | 0.12461 | 0.12461 | 0.12461 | 0.0 | 16.10 Comm | 0.02877 | 0.02877 | 0.02877 | 0.0 | 3.72 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.10 Other | | 0.06477 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 314 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425559 -452.89684 -452.89684 -169.83849 -100.36909 -88.519628 -320.62677 -452.89684 0 425600 -452.89792 -452.89792 -83.3092 -105.2717 32.42216 -177.07806 -452.89792 0 425700 -452.89813 -452.89813 -28.711825 -38.882344 -22.267293 -24.985837 -452.89813 0 425800 -452.89816 -452.89816 100.43736 80.178749 103.78066 117.35266 -452.89816 0 425900 -452.89818 -452.89818 1.6318796 10.638845 -9.8520492 4.1088433 -452.89818 0 426000 -452.89819 -452.89819 -2.8505357 -3.4531509 -0.9165408 -4.1819155 -452.89819 0 426100 -452.89819 -452.89819 -8.835043 -6.1777637 -4.5109799 -15.816385 -452.89819 0 426200 -452.8982 -452.8982 -2.7743973 -0.66948486 -1.5641693 -6.0895377 -452.8982 0 426300 -452.8982 -452.8982 -1.1359555 -2.2363001 -0.99782205 -0.17374435 -452.8982 0 426400 -452.8982 -452.8982 -0.00028638903 -0.017047233 0.0054728594 0.010715207 -452.8982 0 426444 -452.8982 -452.8982 -0.000263224 -0.00062527473 -7.4065295e-05 -9.0331972e-05 -452.8982 0 Loop time of 0.777311 on 1 procs for 885 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 = -452.896843643 -452.898200795 -452.898200795 Force two-norm initial, final = 0.385346 8.82435e-07 Force max component initial, final = 0.340821 6.64601e-07 Final line search alpha, max atom move = 1 6.64601e-07 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54785 | 0.54785 | 0.54785 | 0.0 | 70.48 Neigh | 0.13519 | 0.13519 | 0.13519 | 0.0 | 17.39 Comm | 0.02912 | 0.02912 | 0.02912 | 0.0 | 3.75 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.11 Other | | 0.06416 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 368 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426444 -452.92191 -452.92191 -37.699286 -165.86196 -56.535835 109.29993 -452.92191 0 426500 -452.92267 -452.92267 -6.672461 -9.7978849 -9.995177 -0.2243211 -452.92267 0 426600 -452.92271 -452.92271 7.105302 0.085584745 13.530573 7.6997484 -452.92271 0 426700 -452.92273 -452.92273 1.9208431 0.30709057 0.61831556 4.8371233 -452.92273 0 426800 -452.92274 -452.92274 1.7104695 -0.46042438 -0.92012109 6.5119541 -452.92274 0 426900 -452.92274 -452.92274 -0.59491238 0.59607226 -3.2709836 0.89017416 -452.92274 0 427000 -452.92275 -452.92275 0.045676326 0.32389746 -0.17819884 -0.0086696455 -452.92275 0 427100 -452.92275 -452.92275 -0.084814605 -0.099155373 -0.083037405 -0.072251038 -452.92275 0 427200 -452.92275 -452.92275 -0.0019459053 -0.020128066 0.013284216 0.0010061342 -452.92275 0 427227 -452.92275 -452.92275 0.002630079 0.0020430234 0.0035607622 0.0022864515 -452.92275 0 Loop time of 0.734927 on 1 procs for 783 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 = -452.921914084 -452.92274667 -452.92274667 Force two-norm initial, final = 0.244593 5.34376e-06 Force max component initial, final = 0.176293 3.78437e-06 Final line search alpha, max atom move = 1 3.78437e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51624 | 0.51624 | 0.51624 | 0.0 | 70.24 Neigh | 0.12701 | 0.12701 | 0.12701 | 0.0 | 17.28 Comm | 0.027966 | 0.027966 | 0.027966 | 0.0 | 3.81 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.12 Other | | 0.0627 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 318 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427227 -452.95799 -452.95799 -424.70636 -413.8451 -203.47813 -656.79585 -452.95799 0 427300 -452.96018 -452.96018 -24.652289 -39.04042 -14.221023 -20.695422 -452.96018 0 427400 -452.96023 -452.96023 -3.6640067 0.38286721 -13.454633 2.079746 -452.96023 0 427500 -452.96023 -452.96023 2.0632114 -0.43412556 2.6624308 3.9613291 -452.96023 0 427600 -452.96023 -452.96023 0.095720021 -0.60777873 0.61861461 0.27632418 -452.96023 0 427700 -452.96023 -452.96023 0.031701163 0.0231402 0.041772144 0.030191143 -452.96023 0 427800 -452.96023 -452.96023 0.040768686 0.018697801 0.071307668 0.032300589 -452.96023 0 427900 -452.96023 -452.96023 0.0046340042 -0.0026338662 0.0086399242 0.0078959547 -452.96023 0 427961 -452.96023 -452.96023 0.00052156881 -0.00063843349 0.00056400299 0.0016391369 -452.96023 0 Loop time of 0.585926 on 1 procs for 734 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 = -452.957985331 -452.960231894 -452.960231894 Force two-norm initial, final = 0.869145 3.60511e-06 Force max component initial, final = 0.698057 1.74213e-06 Final line search alpha, max atom move = 1 1.74213e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44936 | 0.44936 | 0.44936 | 0.0 | 76.69 Neigh | 0.06252 | 0.06252 | 0.06252 | 0.0 | 10.67 Comm | 0.020615 | 0.020615 | 0.020615 | 0.0 | 3.52 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.11 Other | | 0.05267 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 171 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427961 -452.99968 -452.99968 -147.50877 -46.385793 -127.21376 -268.92675 -452.99968 0 428000 -453.00063 -453.00063 58.233387 59.827342 62.518854 52.353965 -453.00063 0 428100 -453.00072 -453.00072 -3.9534669 -4.5020208 -4.6832536 -2.6751262 -453.00072 0 428200 -453.00072 -453.00072 0.045171785 -0.49436812 0.00014371399 0.62973976 -453.00072 0 428300 -453.00072 -453.00072 -0.51804361 -0.35751571 -0.44095915 -0.75565598 -453.00072 0 428400 -453.00072 -453.00072 -1.5286819 -3.3757329 0.73638377 -1.9466966 -453.00072 0 428500 -453.00072 -453.00072 0.022274868 0.019312475 0.014388708 0.03312342 -453.00072 0 428521 -453.00072 -453.00072 0.00077685937 -0.0038037055 0.0098119419 -0.0036776582 -453.00072 0 Loop time of 0.483345 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 = -452.999683495 -453.000722694 -453.000722694 Force two-norm initial, final = 0.343115 1.78195e-05 Force max component initial, final = 0.285755 1.04242e-05 Final line search alpha, max atom move = 1 1.04242e-05 Iterations, force evaluations = 560 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34676 | 0.34676 | 0.34676 | 0.0 | 71.74 Neigh | 0.077574 | 0.077574 | 0.077574 | 0.0 | 16.05 Comm | 0.017939 | 0.017939 | 0.017939 | 0.0 | 3.71 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.10 Other | | 0.04048 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 198 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428521 -453.04232 -453.04232 -428.49397 -185.44069 -141.91054 -958.13068 -453.04232 0 428600 -453.04612 -453.04612 -53.938326 -44.025788 -44.96528 -72.823911 -453.04612 0 428700 -453.04643 -453.04643 -131.1745 -201.20036 -84.69878 -107.62436 -453.04643 0 428800 -453.04652 -453.04652 38.513234 42.538052 42.753975 30.247674 -453.04652 0 428900 -453.04654 -453.04654 -17.2509 -7.4143985 -9.4228832 -34.915419 -453.04654 0 429000 -453.04655 -453.04655 0.40148347 1.2864091 -0.051341706 -0.030616991 -453.04655 0 429100 -453.04655 -453.04655 -0.46946233 -0.41550254 -0.42282668 -0.57005777 -453.04655 0 429200 -453.04656 -453.04656 4.1893245 4.0350512 3.282535 5.2503872 -453.04656 0 429300 -453.04656 -453.04656 0.58590657 0.71895584 0.54487509 0.49388876 -453.04656 0 429400 -453.04656 -453.04656 0.0075552196 0.023623041 -0.085247445 0.084290063 -453.04656 0 429500 -453.04656 -453.04656 0.00088790387 -0.00044264961 0.004122531 -0.0010161698 -453.04656 0 429600 -453.04656 -453.04656 0.00063132368 0.00089443483 0.00075275902 0.00024677718 -453.04656 0 429700 -453.04656 -453.04656 1.6177084e-08 2.6392737e-07 -2.2754611e-07 1.2149993e-08 -453.04656 0 429800 -453.04656 -453.04656 3.0820458e-07 5.5330069e-07 2.0321457e-07 1.6809849e-07 -453.04656 0 429845 -453.04656 -453.04656 3.0705592e-08 3.1393844e-08 2.6030636e-08 3.4692295e-08 -453.04656 0 Loop time of 1.17031 on 1 procs for 1324 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.042321363 -453.046557015 -453.046557015 Force two-norm initial, final = 1.06322 5.87779e-11 Force max component initial, final = 1.01795 3.68722e-11 Final line search alpha, max atom move = 1 3.68722e-11 Iterations, force evaluations = 1324 2657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82855 | 0.82855 | 0.82855 | 0.0 | 70.80 Neigh | 0.198 | 0.198 | 0.198 | 0.0 | 16.92 Comm | 0.043868 | 0.043868 | 0.043868 | 0.0 | 3.75 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.10 Other | | 0.0985 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 540 Dangerous builds = 408 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429845 -453.09523 -453.09523 -240.39497 -5.2748621 -117.24514 -598.6649 -453.09523 0 429900 -453.09676 -453.09676 0.12481863 -19.520902 -15.256251 35.151609 -453.09676 0 430000 -453.09688 -453.09688 -1.7754305 -24.675259 -6.3461455 25.695113 -453.09688 0 430100 -453.09692 -453.09692 4.0581836 5.9953937 2.4568664 3.7222907 -453.09692 0 430200 -453.09692 -453.09692 1.0079862 1.0001665 0.94829231 1.0754997 -453.09692 0 430300 -453.09692 -453.09692 -0.010993844 0.032034646 0.041773414 -0.10678959 -453.09692 0 430351 -453.09692 -453.09692 0.016200578 0.013130093 0.0074057933 0.028065849 -453.09692 0 Loop time of 0.467927 on 1 procs for 506 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 = -453.095231757 -453.096923229 -453.096923229 Force two-norm initial, final = 0.662016 3.91594e-05 Force max component initial, final = 0.635853 2.98161e-05 Final line search alpha, max atom move = 1 2.98161e-05 Iterations, force evaluations = 506 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31813 | 0.31813 | 0.31813 | 0.0 | 67.99 Neigh | 0.093797 | 0.093797 | 0.093797 | 0.0 | 20.05 Comm | 0.018223 | 0.018223 | 0.018223 | 0.0 | 3.89 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.10 Other | | 0.03725 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 251 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430351 -453.13761 -453.13761 -43.681324 147.19548 -71.364667 -206.87479 -453.13761 0 430400 -453.13799 -453.13799 -9.2848613 -4.6359908 -3.5600297 -19.658563 -453.13799 0 430500 -453.13802 -453.13802 -38.622254 -9.238719 -36.155631 -70.472411 -453.13802 0 430600 -453.13802 -453.13802 -0.74150847 -1.6232438 -1.0574452 0.45616359 -453.13802 0 430700 -453.13802 -453.13802 0.051284785 0.062847542 0.083397203 0.0076096093 -453.13802 0 430800 -453.13802 -453.13802 0.016019113 0.011557654 0.011911595 0.024588092 -453.13802 0 430900 -453.13802 -453.13802 0.0020491944 0.00090755851 0.0018390082 0.0034010166 -453.13802 0 431000 -453.13802 -453.13802 1.0084558e-06 -2.005473e-05 -6.5416014e-06 2.9621699e-05 -453.13802 0 431100 -453.13802 -453.13802 -1.6164589e-06 5.5624918e-08 -1.0419485e-06 -3.8630532e-06 -453.13802 0 431200 -453.13802 -453.13802 1.3257511e-08 1.1326681e-08 4.687818e-09 2.3758034e-08 -453.13802 0 431300 -453.13802 -453.13802 3.4096164e-09 4.7923703e-09 3.9887985e-09 1.4476805e-09 -453.13802 0 431335 -453.13802 -453.13802 -1.2410323e-09 2.8696324e-10 3.8185293e-09 -7.8285894e-09 -453.13802 0 Loop time of 0.775252 on 1 procs for 984 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 = -453.137608676 -453.13802097 -453.13802097 Force two-norm initial, final = 0.290782 9.42879e-12 Force max component initial, final = 0.219694 8.31474e-12 Final line search alpha, max atom move = 1 8.31474e-12 Iterations, force evaluations = 984 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61028 | 0.61028 | 0.61028 | 0.0 | 78.72 Neigh | 0.0665 | 0.0665 | 0.0665 | 0.0 | 8.58 Comm | 0.026533 | 0.026533 | 0.026533 | 0.0 | 3.42 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.12 Other | | 0.07086 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 182 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 : 431335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431335 -453.16432 -453.16432 186.07926 303.62854 10.652696 243.95655 -453.16432 0 431400 -453.16449 -453.16449 -2.3759419 -7.4267552 -0.12869564 0.42762509 -453.16449 0 431500 -453.1645 -453.1645 -1.2307812 -0.48713307 -0.51144858 -2.6937619 -453.1645 0 431600 -453.1645 -453.1645 -0.13098668 -0.57326847 -0.71826648 0.89857491 -453.1645 0 431700 -453.1645 -453.1645 -3.6173571 -3.1218365 -3.0009636 -4.7292713 -453.1645 0 431800 -453.16451 -453.16451 -1.2767897 0.33249687 1.0055097 -5.1683757 -453.16451 0 431900 -453.16451 -453.16451 0.00045841698 -0.084152841 0.44714926 -0.36162117 -453.16451 0 432000 -453.16451 -453.16451 0.089723242 -0.026112179 0.21399389 0.081288017 -453.16451 0 432030 -453.16451 -453.16451 0.069218919 0.032757952 0.12713535 0.04776346 -453.16451 0 Loop time of 0.559181 on 1 procs for 695 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 = -453.164320765 -453.164505803 -453.164505803 Force two-norm initial, final = 0.414838 0.000184253 Force max component initial, final = 0.322432 0.000135046 Final line search alpha, max atom move = 1 0.000135046 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4186 | 0.4186 | 0.4186 | 0.0 | 74.86 Neigh | 0.072515 | 0.072515 | 0.072515 | 0.0 | 12.97 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 3.59 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.10 Other | | 0.04733 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 180 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432030 -453.17884 -453.17884 638.95189 608.89833 218.98769 1088.9696 -453.17884 0 432100 -453.18143 -453.18143 -63.035724 -105.90166 -93.794463 10.588956 -453.18143 0 432200 -453.18155 -453.18155 35.560897 15.32099 0.33701592 91.024686 -453.18155 0 432300 -453.18156 -453.18156 9.0626073 6.0075284 4.0892064 17.091087 -453.18156 0 432400 -453.18156 -453.18156 0.4570822 0.56582458 0.29874115 0.50668086 -453.18156 0 432500 -453.18156 -453.18156 -1.0996462 -2.0695185 -0.20127848 -1.0281417 -453.18156 0 432600 -453.18156 -453.18156 -0.33955805 -0.03569416 -0.31819129 -0.6647887 -453.18156 0 432700 -453.18156 -453.18156 0.035571538 0.0031911496 0.042148516 0.061374949 -453.18156 0 432789 -453.18156 -453.18156 -0.050658747 -0.081629864 -0.021922205 -0.048424171 -453.18156 0 Loop time of 0.671571 on 1 procs for 759 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.178835822 -453.18155944 -453.18155944 Force two-norm initial, final = 1.35329 0.000104052 Force max component initial, final = 1.15653 8.67034e-05 Final line search alpha, max atom move = 1 8.67034e-05 Iterations, force evaluations = 759 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47471 | 0.47471 | 0.47471 | 0.0 | 70.69 Neigh | 0.11523 | 0.11523 | 0.11523 | 0.0 | 17.16 Comm | 0.025214 | 0.025214 | 0.025214 | 0.0 | 3.75 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.10 Other | | 0.05564 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 300 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432789 -453.17633 -453.17633 255.14329 330.9936 345.82278 88.613472 -453.17633 0 432800 -453.1766 -453.1766 12.457759 -5.9186723 -9.9266927 53.218643 -453.1766 0 432900 -453.17688 -453.17688 -35.643899 -37.153167 -39.310235 -30.468293 -453.17688 0 433000 -453.17692 -453.17692 -5.2089626 -4.2074718 -7.9806055 -3.4388105 -453.17692 0 433100 -453.17693 -453.17693 -6.7825887 -10.222539 -4.7606401 -5.364587 -453.17693 0 433200 -453.17693 -453.17693 -7.0040869 -4.7967978 -11.69278 -4.5226827 -453.17693 0 433300 -453.17693 -453.17693 0.77207329 -0.028183869 0.80049106 1.5439127 -453.17693 0 433400 -453.17693 -453.17693 0.30124659 0.61022056 1.7277952 -1.434276 -453.17693 0 433500 -453.17693 -453.17693 -1.8715627 -2.7539317 -0.18472541 -2.6760308 -453.17693 0 433600 -453.17693 -453.17693 0.00042061204 0.003533961 0.0083645368 -0.010636662 -453.17693 0 433700 -453.17693 -453.17693 -0.011900573 -0.00315312 -0.012630381 -0.019918219 -453.17693 0 433800 -453.17693 -453.17693 -0.008178039 -0.0016893039 -0.016745953 -0.0060988607 -453.17693 0 433855 -453.17693 -453.17693 -0.0045389567 0.016380397 -0.0043519844 -0.025645282 -453.17693 0 Loop time of 0.934927 on 1 procs for 1066 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 = -453.176327622 -453.176933482 -453.176933482 Force two-norm initial, final = 0.524437 3.27779e-05 Force max component initial, final = 0.367361 2.72473e-05 Final line search alpha, max atom move = 1 2.72473e-05 Iterations, force evaluations = 1066 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68891 | 0.68891 | 0.68891 | 0.0 | 73.69 Neigh | 0.1284 | 0.1284 | 0.1284 | 0.0 | 13.73 Comm | 0.033754 | 0.033754 | 0.033754 | 0.0 | 3.61 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.11 Other | | 0.08267 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 296 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433855 -453.15484 -453.15484 -118.13715 -23.649706 110.1658 -440.92756 -453.15484 0 433900 -453.15549 -453.15549 -55.644982 -26.777154 -28.736968 -111.42082 -453.15549 0 434000 -453.15558 -453.15558 -1.2746316 0.250517 2.0749479 -6.1493597 -453.15558 0 434100 -453.15559 -453.15559 0.077935252 3.1455377 5.2322278 -8.1439597 -453.15559 0 434200 -453.1556 -453.1556 0.60885635 0.29726637 0.17347465 1.355828 -453.1556 0 434300 -453.1556 -453.1556 -2.4221128 -2.6034378 -8.1261976 3.463297 -453.1556 0 434400 -453.1556 -453.1556 0.38366334 0.43311806 0.44601568 0.27185628 -453.1556 0 434500 -453.1556 -453.1556 0.045116533 0.078829433 0.027223944 0.029296222 -453.1556 0 434571 -453.1556 -453.1556 -0.00032275896 -0.0018981859 -0.0016149107 0.0025448197 -453.1556 0 Loop time of 0.633577 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.15483994 -453.155603254 -453.155603254 Force two-norm initial, final = 0.491398 6.16257e-06 Force max component initial, final = 0.468479 2.70462e-06 Final line search alpha, max atom move = 1 2.70462e-06 Iterations, force evaluations = 716 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43102 | 0.43102 | 0.43102 | 0.0 | 68.03 Neigh | 0.12679 | 0.12679 | 0.12679 | 0.0 | 20.01 Comm | 0.024718 | 0.024718 | 0.024718 | 0.0 | 3.90 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.10 Other | | 0.05029 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 339 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434571 -453.11154 -453.11154 59.108847 28.552772 27.19903 121.57474 -453.11154 0 434600 -453.11234 -453.11234 -0.52522376 -4.4404477 -4.7956363 7.6604127 -453.11234 0 434700 -453.11236 -453.11236 1.6464269 2.0037192 1.6039192 1.3316424 -453.11236 0 434800 -453.11237 -453.11237 -0.25849817 -0.12937275 -0.048085943 -0.59803583 -453.11237 0 434900 -453.11237 -453.11237 -14.410388 -15.877601 -13.229377 -14.124187 -453.11237 0 435000 -453.11238 -453.11238 1.4316828 1.10906 1.8484555 1.3375329 -453.11238 0 435100 -453.11238 -453.11238 -0.033599751 -0.043630282 -0.021846386 -0.035322585 -453.11238 0 435200 -453.11238 -453.11238 -0.046737678 -0.10323783 0.0071177314 -0.044092938 -453.11238 0 435238 -453.11238 -453.11238 -0.033022386 0.013134518 -0.065150251 -0.047051426 -453.11238 0 Loop time of 0.565804 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 = -453.111541515 -453.11237508 -453.11237508 Force two-norm initial, final = 0.187632 8.97667e-05 Force max component initial, final = 0.129162 6.92169e-05 Final line search alpha, max atom move = 1 6.92169e-05 Iterations, force evaluations = 667 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42196 | 0.42196 | 0.42196 | 0.0 | 74.58 Neigh | 0.073371 | 0.073371 | 0.073371 | 0.0 | 12.97 Comm | 0.020421 | 0.020421 | 0.020421 | 0.0 | 3.61 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.11 Other | | 0.0493 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 190 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435238 -453.04818 -453.04818 137.05243 19.204784 2.6172176 389.33528 -453.04818 0 435300 -453.04965 -453.04965 -29.470876 -37.485185 -40.071464 -10.855979 -453.04965 0 435400 -453.0497 -453.0497 -19.087803 -25.54082 -16.930684 -14.791905 -453.0497 0 435500 -453.04971 -453.04971 -1.9860451 -1.5382779 -0.90918855 -3.510669 -453.04971 0 435600 -453.04971 -453.04971 -0.11557327 -0.24314059 -0.61511644 0.51153722 -453.04971 0 435700 -453.04971 -453.04971 -0.33405542 -0.46593108 -0.37335519 -0.16287998 -453.04971 0 435771 -453.04971 -453.04971 -0.0067471596 -0.0048049303 -0.0081476837 -0.0072888647 -453.04971 0 Loop time of 0.467256 on 1 procs for 533 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 = -453.048183956 -453.049707082 -453.049707082 Force two-norm initial, final = 0.446039 1.27144e-05 Force max component initial, final = 0.413653 8.65781e-06 Final line search alpha, max atom move = 1 8.65781e-06 Iterations, force evaluations = 533 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33352 | 0.33352 | 0.33352 | 0.0 | 71.38 Neigh | 0.076514 | 0.076514 | 0.076514 | 0.0 | 16.38 Comm | 0.017507 | 0.017507 | 0.017507 | 0.0 | 3.75 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.10 Other | | 0.03915 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 190 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435771 -452.96933 -452.96933 303.28478 84.434408 208.71733 616.70259 -452.96933 0 435800 -452.97188 -452.97188 42.82515 69.365596 64.374592 -5.2647385 -452.97188 0 435900 -452.9721 -452.9721 -45.304406 -70.837157 -8.5835218 -56.492539 -452.9721 0 436000 -452.97214 -452.97214 2.2324178 1.1636409 1.0269364 4.5066761 -452.97214 0 436100 -452.97214 -452.97214 1.1326241 0.32158954 0.7368636 2.339419 -452.97214 0 436200 -452.97214 -452.97214 -7.1443243 -10.652557 -2.2451672 -8.535249 -452.97214 0 436300 -452.97214 -452.97214 -0.20317297 -0.31833387 0.16156367 -0.45274872 -452.97214 0 436400 -452.97214 -452.97214 0.014571819 0.026064212 0.0051130619 0.012538183 -452.97214 0 436500 -452.97214 -452.97214 0.00053126734 -0.00050472483 -0.00051057362 0.0026091005 -452.97214 0 436600 -452.97214 -452.97214 1.6446049e-05 1.6698929e-05 1.5819766e-05 1.6819453e-05 -452.97214 0 436700 -452.97214 -452.97214 9.7770944e-08 1.2945843e-08 -3.5937209e-08 3.163042e-07 -452.97214 0 436800 -452.97214 -452.97214 4.0182381e-09 1.791255e-08 -1.2633763e-09 -4.5944594e-09 -452.97214 0 436821 -452.97214 -452.97214 3.207451e-09 7.5397724e-09 -8.8802766e-09 1.0962857e-08 -452.97214 0 Loop time of 0.839633 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.969334207 -452.972138448 -452.972138448 Force two-norm initial, final = 0.729912 1.98105e-11 Force max component initial, final = 0.655276 1.16468e-11 Final line search alpha, max atom move = 1 1.16468e-11 Iterations, force evaluations = 1050 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64569 | 0.64569 | 0.64569 | 0.0 | 76.90 Neigh | 0.087976 | 0.087976 | 0.087976 | 0.0 | 10.48 Comm | 0.029608 | 0.029608 | 0.029608 | 0.0 | 3.53 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.03 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.11 Other | | 0.0752 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 248 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436821 -452.88393 -452.88393 182.32393 -70.981547 3.4593408 614.49398 -452.88393 0 436900 -452.88652 -452.88652 70.997273 60.739248 59.274423 92.978148 -452.88652 0 437000 -452.8866 -452.8866 2.4621739 10.432356 4.1083454 -7.1541794 -452.8866 0 437100 -452.8866 -452.8866 7.0520823 9.3055578 9.975023 1.8756662 -452.8866 0 437200 -452.8866 -452.8866 1.4819885 -3.65418 4.9022983 3.1978471 -452.8866 0 437300 -452.8866 -452.8866 0.44849035 0.43578526 0.52264557 0.38704022 -452.8866 0 437400 -452.8866 -452.8866 0.03882975 0.096641502 0.052056445 -0.032208698 -452.8866 0 437500 -452.8866 -452.8866 0.011920488 0.0068759651 0.015149827 0.013735672 -452.8866 0 437600 -452.8866 -452.8866 -0.00012575263 -8.0365958e-05 -3.3672412e-05 -0.00026321951 -452.8866 0 437700 -452.8866 -452.8866 -4.1889772e-08 -4.7654168e-08 -2.5368183e-07 1.7566669e-07 -452.8866 0 437800 -452.8866 -452.8866 -2.9506311e-07 -2.723381e-07 -3.2601225e-07 -2.8683897e-07 -452.8866 0 437900 -452.8866 -452.8866 -1.1723426e-08 -5.0585637e-08 1.3784364e-09 1.4036922e-08 -452.8866 0 438000 -452.8866 -452.8866 -4.5363784e-08 1.4761864e-08 -1.0148617e-07 -4.9367045e-08 -452.8866 0 438069 -452.8866 -452.8866 3.1164717e-08 4.2835451e-08 1.3933865e-08 3.6724835e-08 -452.8866 0 Loop time of 1.03192 on 1 procs for 1248 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.883929124 -452.886602892 -452.886602892 Force two-norm initial, final = 0.687432 6.44022e-11 Force max component initial, final = 0.653038 4.55375e-11 Final line search alpha, max atom move = 1 4.55375e-11 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79448 | 0.79448 | 0.79448 | 0.0 | 76.99 Neigh | 0.10548 | 0.10548 | 0.10548 | 0.0 | 10.22 Comm | 0.036394 | 0.036394 | 0.036394 | 0.0 | 3.53 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.12 Other | | 0.09414 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 278 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438069 -452.80311 -452.80311 177.54929 -20.573055 -95.037777 648.2587 -452.80311 0 438100 -452.80539 -452.80539 4.4568704 -28.157166 -39.238806 80.766583 -452.80539 0 438200 -452.80565 -452.80565 -17.261768 -18.489626 -10.348326 -22.947353 -452.80565 0 438300 -452.80569 -452.80569 -2.8336743 -4.4735434 -0.67264502 -3.3548344 -452.80569 0 438400 -452.8057 -452.8057 0.1053708 0.34673331 0.44305333 -0.47367424 -452.8057 0 438500 -452.8057 -452.8057 -0.033346051 -0.071517701 -0.11331673 0.084796281 -452.8057 0 438600 -452.8057 -452.8057 -0.25117047 -0.36991399 -0.28387229 -0.099725134 -452.8057 0 438700 -452.8057 -452.8057 0.0045561167 0.0051658898 0.0045757653 0.003926695 -452.8057 0 438741 -452.8057 -452.8057 -0.0028581253 -0.0061661743 0.0014461725 -0.003854374 -452.8057 0 Loop time of 0.609366 on 1 procs for 672 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 = -452.803112132 -452.80569758 -452.80569758 Force two-norm initial, final = 0.722713 9.88687e-06 Force max component initial, final = 0.689018 6.55551e-06 Final line search alpha, max atom move = 1 6.55551e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42794 | 0.42794 | 0.42794 | 0.0 | 70.23 Neigh | 0.10652 | 0.10652 | 0.10652 | 0.0 | 17.48 Comm | 0.023469 | 0.023469 | 0.023469 | 0.0 | 3.85 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.10 Other | | 0.0507 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3847 ave 3847 max 3847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 274 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438741 -452.73924 -452.73924 414.24439 290.71016 133.67003 818.35297 -452.73924 0 438800 -452.74266 -452.74266 10.852291 -25.88338 -46.554686 104.99494 -452.74266 0 438900 -452.74298 -452.74298 3.951721 -10.953497 1.2694356 21.539224 -452.74298 0 439000 -452.74298 -452.74298 -0.31469563 -0.34234068 -0.24948957 -0.35225662 -452.74298 0 439100 -452.74299 -452.74299 0.89753478 2.727864 2.8751887 -2.9104484 -452.74299 0 439200 -452.74299 -452.74299 -0.11906129 0.025548209 0.20162578 -0.58435786 -452.74299 0 439248 -452.74299 -452.74299 -0.0010309694 0.015300435 0.017198345 -0.035591688 -452.74299 0 Loop time of 0.473631 on 1 procs for 507 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 = -452.73924138 -452.742987247 -452.742987247 Force two-norm initial, final = 0.959663 6.0325e-05 Force max component initial, final = 0.869932 3.78277e-05 Final line search alpha, max atom move = 1 3.78277e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3202 | 0.3202 | 0.3202 | 0.0 | 67.61 Neigh | 0.096327 | 0.096327 | 0.096327 | 0.0 | 20.34 Comm | 0.018657 | 0.018657 | 0.018657 | 0.0 | 3.94 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.10 Other | | 0.03788 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 244 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439248 -452.6878 -452.6878 327.74605 19.739737 129.27562 834.22279 -452.6878 0 439300 -452.69146 -452.69146 -33.387698 8.3321457 -57.912927 -50.582314 -452.69146 0 439400 -452.692 -452.692 -1.117289 0.73562418 -9.1513953 5.0639042 -452.692 0 439500 -452.69207 -452.69207 -20.579006 -16.059844 -16.22302 -29.454155 -452.69207 0 439600 -452.69208 -452.69208 -4.3668648 -6.6413138 -6.6072268 0.14794632 -452.69208 0 439700 -452.69208 -452.69208 -0.28768767 -0.35627335 -0.31920742 -0.18758224 -452.69208 0 439800 -452.69208 -452.69208 -0.22691622 0.095708656 -0.55774241 -0.21871492 -452.69208 0 439900 -452.69208 -452.69208 0.0044011505 0.0062687052 -0.016115007 0.023049753 -452.69208 0 439997 -452.69208 -452.69208 2.4064295e-05 -0.00098697577 0.00090789422 0.00015127443 -452.69208 0 Loop time of 0.66622 on 1 procs for 749 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 = -452.687800063 -452.692082863 -452.692082863 Force two-norm initial, final = 0.916096 3.04286e-06 Force max component initial, final = 0.887054 1.05017e-06 Final line search alpha, max atom move = 1 1.05017e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48414 | 0.48414 | 0.48414 | 0.0 | 72.67 Neigh | 0.098535 | 0.098535 | 0.098535 | 0.0 | 14.79 Comm | 0.024814 | 0.024814 | 0.024814 | 0.0 | 3.72 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.11 Other | | 0.05789 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 247 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439997 -452.64962 -452.64962 166.11965 33.999247 56.429676 407.93002 -452.64962 0 440000 -452.64969 -452.64969 90.982772 110.64315 114.95646 47.348713 -452.64969 0 440100 -452.65203 -452.65203 -8.8782217 -5.3055051 -36.088209 14.759048 -452.65203 0 440200 -452.65214 -452.65214 2.2091554 4.2504566 3.9531889 -1.5761794 -452.65214 0 440300 -452.65216 -452.65216 -5.7803916 -8.1950296 -6.8659017 -2.2802436 -452.65216 0 440400 -452.65219 -452.65219 -2.305402 -0.61135679 -2.1463441 -4.158505 -452.65219 0 440500 -452.6522 -452.6522 -0.8406261 0.9156637 -0.29087392 -3.1466681 -452.6522 0 440600 -452.6522 -452.6522 -11.350717 -13.453221 -8.2576996 -12.341231 -452.6522 0 440700 -452.6522 -452.6522 -2.1008801 -0.30284537 -0.53846067 -5.4613343 -452.6522 0 440800 -452.65221 -452.65221 -1.7753154 -3.4167067 0.41518719 -2.3244268 -452.65221 0 440900 -452.65221 -452.65221 -0.44512491 1.9836629 1.938519 -5.2575566 -452.65221 0 441000 -452.65221 -452.65221 -0.004876045 -0.011337103 -0.0022350126 -0.0010560192 -452.65221 0 441100 -452.65221 -452.65221 -0.075759214 0.032293427 -0.10185301 -0.15771806 -452.65221 0 441200 -452.65221 -452.65221 -0.0022063992 -0.0042538161 -0.0016218938 -0.00074348766 -452.65221 0 441300 -452.65221 -452.65221 -0.00017516916 -5.2167255e-06 -0.0002376427 -0.00028264806 -452.65221 0 441377 -452.65221 -452.65221 3.74397e-06 3.2211142e-06 7.549935e-06 4.6086094e-07 -452.65221 0 Loop time of 1.20812 on 1 procs for 1380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.649624964 -452.652209743 -452.652209743 Force two-norm initial, final = 0.460854 1.2285e-08 Force max component initial, final = 0.433909 8.0322e-09 Final line search alpha, max atom move = 1 8.0322e-09 Iterations, force evaluations = 1380 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85937 | 0.85937 | 0.85937 | 0.0 | 71.13 Neigh | 0.19998 | 0.19998 | 0.19998 | 0.0 | 16.55 Comm | 0.045871 | 0.045871 | 0.045871 | 0.0 | 3.80 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.10 Other | | 0.1014 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 526 Dangerous builds = 395 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441377 -452.61786 -452.61786 79.172806 42.731709 18.188118 176.59859 -452.61786 0 441400 -452.61821 -452.61821 88.325801 103.46407 107.77467 53.738658 -452.61821 0 441500 -452.61827 -452.61827 -2.4855383 -3.5563344 -2.1639614 -1.7363191 -452.61827 0 441600 -452.61828 -452.61828 2.5285092 0.12061051 5.3168113 2.1481058 -452.61828 0 441700 -452.61828 -452.61828 11.215854 16.37551 17.428057 -0.15600444 -452.61828 0 441800 -452.61828 -452.61828 -0.14780232 -0.061094481 -0.36379398 -0.018518491 -452.61828 0 441900 -452.61828 -452.61828 -0.0047551833 -0.0012468775 -0.021896472 0.0088778 -452.61828 0 442000 -452.61828 -452.61828 0.0011486232 -0.00071172124 0.0024753255 0.0016822653 -452.61828 0 442095 -452.61828 -452.61828 0.00042746941 0.0003167479 0.00047757009 0.00048809024 -452.61828 0 Loop time of 0.600766 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.617856484 -452.618280164 -452.618280164 Force two-norm initial, final = 0.21263 1.15931e-06 Force max component initial, final = 0.187869 5.1923e-07 Final line search alpha, max atom move = 1 5.1923e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46562 | 0.46562 | 0.46562 | 0.0 | 77.50 Neigh | 0.057961 | 0.057961 | 0.057961 | 0.0 | 9.65 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 3.49 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.11 Other | | 0.05548 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 134 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442095 -452.59281 -452.59281 166.99254 203.86386 33.188199 263.92556 -452.59281 0 442100 -452.59294 -452.59294 -508.44565 -518.13273 -640.26199 -366.94223 -452.59294 0 442200 -452.59321 -452.59321 -0.94656649 -2.0051678 -2.4133062 1.5787745 -452.59321 0 442300 -452.59322 -452.59322 -0.88498067 -1.3946114 -0.17826386 -1.0820667 -452.59322 0 442400 -452.59322 -452.59322 0.1083814 0.50131131 0.34445503 -0.52062214 -452.59322 0 442500 -452.59322 -452.59322 0.038218428 0.041894996 0.043914779 0.02884551 -452.59322 0 442600 -452.59322 -452.59322 0.0050681551 -0.0011360111 0.0037962138 0.012544263 -452.59322 0 442700 -452.59322 -452.59322 0.012114641 0.0038144758 0.021628633 0.010900813 -452.59322 0 442741 -452.59322 -452.59322 -0.0096388901 -0.0096947364 -0.01484076 -0.0043811739 -452.59322 0 Loop time of 0.567937 on 1 procs for 646 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 = -452.592810724 -452.593219436 -452.593219436 Force two-norm initial, final = 0.364903 2.54936e-05 Force max component initial, final = 0.280784 1.57919e-05 Final line search alpha, max atom move = 1 1.57919e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42471 | 0.42471 | 0.42471 | 0.0 | 74.78 Neigh | 0.070091 | 0.070091 | 0.070091 | 0.0 | 12.34 Comm | 0.020914 | 0.020914 | 0.020914 | 0.0 | 3.68 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.11 Other | | 0.05148 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 153 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442741 -452.58505 -452.58505 323.17481 662.09013 22.819576 284.61472 -452.58505 0 442800 -452.58568 -452.58568 0.48016078 2.9380136 2.1693194 -3.6668507 -452.58568 0 442900 -452.58569 -452.58569 1.1650213 0.69431336 1.341186 1.4595644 -452.58569 0 443000 -452.58569 -452.58569 -0.16452165 -0.22557557 -0.097746807 -0.17024257 -452.58569 0 443100 -452.58569 -452.58569 -0.54062984 -0.53006298 -0.55227769 -0.53954884 -452.58569 0 443200 -452.58569 -452.58569 -0.00037240975 -0.002028076 0.002735693 -0.0018248463 -452.58569 0 443242 -452.58569 -452.58569 -0.0020691504 -0.0022674983 -0.0078849954 0.0039450426 -452.58569 0 Loop time of 0.4218 on 1 procs for 501 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 = -452.585048431 -452.585694553 -452.585694553 Force two-norm initial, final = 0.771912 1.11672e-05 Force max component initial, final = 0.704452 8.39309e-06 Final line search alpha, max atom move = 1 8.39309e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33673 | 0.33673 | 0.33673 | 0.0 | 79.83 Neigh | 0.029503 | 0.029503 | 0.029503 | 0.0 | 6.99 Comm | 0.014168 | 0.014168 | 0.014168 | 0.0 | 3.36 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.12 Other | | 0.04078 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 443242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443242 -452.5859 -452.5859 -1.1025914 18.76183 -11.68977 -10.379835 -452.5859 0 443300 -452.5859 -452.5859 -0.25164149 -1.4973785 -1.7341207 2.4765748 -452.5859 0 443400 -452.5859 -452.5859 0.55698162 0.68921608 0.12888363 0.85284516 -452.5859 0 443500 -452.5859 -452.5859 0.11864502 0.24331386 -0.2380887 0.35070991 -452.5859 0 443600 -452.5859 -452.5859 -0.010754684 -0.081967376 0.051283401 -0.0015800762 -452.5859 0 443700 -452.5859 -452.5859 0.026361065 0.031076725 0.027912596 0.020093874 -452.5859 0 443800 -452.5859 -452.5859 -0.00039582066 -0.00052272057 1.9215273e-05 -0.00068395669 -452.5859 0 443832 -452.5859 -452.5859 1.7710911e-05 0.00015533444 -2.0150296e-05 -8.2051416e-05 -452.5859 0 Loop time of 0.412589 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.585899976 -452.585902835 -452.585902835 Force two-norm initial, final = 0.026723 1.8956e-07 Force max component initial, final = 0.0199656 1.65298e-07 Final line search alpha, max atom move = 1 1.65298e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35606 | 0.35606 | 0.35606 | 0.0 | 86.30 Neigh | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.41 Comm | 0.013128 | 0.013128 | 0.013128 | 0.0 | 3.18 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.12 Other | | 0.04111 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 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 : 443832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443832 -452.5993 -452.5993 -361.66965 -711.69019 -44.273461 -329.04531 -452.5993 0 443900 -452.6001 -452.6001 -1.4967507 3.1806487 4.3052668 -11.976168 -452.6001 0 444000 -452.60012 -452.60012 -3.7931292 -2.8176642 -4.224095 -4.3376283 -452.60012 0 444100 -452.60012 -452.60012 0.12302182 -0.0035238858 0.10569037 0.26689898 -452.60012 0 444200 -452.60012 -452.60012 -0.014200433 -0.035717807 -0.03829256 0.031409069 -452.60012 0 444300 -452.60012 -452.60012 -0.051344296 -0.039602352 -0.14684843 0.032417888 -452.60012 0 444400 -452.60012 -452.60012 -0.044118463 -0.040295383 -0.071163196 -0.020896809 -452.60012 0 444477 -452.60012 -452.60012 0.022117913 0.028321885 0.0051842222 0.032847632 -452.60012 0 Loop time of 0.50412 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.599304304 -452.60011876 -452.60011876 Force two-norm initial, final = 0.841473 5.52618e-05 Force max component initial, final = 0.757352 3.49481e-05 Final line search alpha, max atom move = 1 3.49481e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39638 | 0.39638 | 0.39638 | 0.0 | 78.63 Neigh | 0.042814 | 0.042814 | 0.042814 | 0.0 | 8.49 Comm | 0.017629 | 0.017629 | 0.017629 | 0.0 | 3.50 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.12 Other | | 0.0466 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444477 -452.62814 -452.62814 -144.69518 -112.82626 -53.817871 -267.4414 -452.62814 0 444500 -452.62848 -452.62848 -39.361385 -40.694278 -40.548953 -36.840923 -452.62848 0 444600 -452.62855 -452.62855 -0.70579158 -0.20307494 -0.14158643 -1.7727134 -452.62855 0 444700 -452.62855 -452.62855 -1.4862772 -1.3250259 0.12431029 -3.2581159 -452.62855 0 444800 -452.62855 -452.62855 -0.90220342 -0.72106176 -0.72529777 -1.2602507 -452.62855 0 444900 -452.62855 -452.62855 0.014821391 -0.0055732876 0.028865812 0.021171649 -452.62855 0 445000 -452.62855 -452.62855 -0.0030739778 -0.016805458 0.013571422 -0.005987897 -452.62855 0 445100 -452.62855 -452.62855 -0.0065571551 0.008689243 0.00035065317 -0.028711361 -452.62855 0 445200 -452.62855 -452.62855 -0.008752086 -0.021617786 -0.0033782259 -0.0012602459 -452.62855 0 445300 -452.62855 -452.62855 -0.00099996761 -0.004757709 0.0026622782 -0.00090447205 -452.62855 0 445373 -452.62855 -452.62855 0.00020768252 0.00012519536 0.00013335444 0.00036449777 -452.62855 0 Loop time of 0.67991 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.628135889 -452.62855259 -452.62855259 Force two-norm initial, final = 0.323947 4.41689e-07 Force max component initial, final = 0.284544 3.87815e-07 Final line search alpha, max atom move = 1 3.87815e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53202 | 0.53202 | 0.53202 | 0.0 | 78.25 Neigh | 0.06096 | 0.06096 | 0.06096 | 0.0 | 8.97 Comm | 0.023754 | 0.023754 | 0.023754 | 0.0 | 3.49 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.11 Other | | 0.06227 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 156 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445373 -452.6642 -452.6642 -147.25966 -24.291186 -72.325965 -345.16183 -452.6642 0 445400 -452.66478 -452.66478 -203.4717 -213.53942 -217.06306 -179.81262 -452.66478 0 445500 -452.66488 -452.66488 16.261392 26.83581 23.631331 -1.6829662 -452.66488 0 445600 -452.66489 -452.66489 -1.9416444 -2.4182205 -1.0853442 -2.3213684 -452.66489 0 445700 -452.66489 -452.66489 0.035721571 0.073190244 -0.037119634 0.071094103 -452.66489 0 445800 -452.66489 -452.66489 -0.010916448 -0.0123953 -0.01307335 -0.0072806938 -452.66489 0 445900 -452.66489 -452.66489 -0.00044051612 -0.0033762719 0.0043531469 -0.0022984234 -452.66489 0 446000 -452.66489 -452.66489 -0.00010625435 -0.00047206954 0.00024665798 -9.3351486e-05 -452.66489 0 446100 -452.66489 -452.66489 -0.00042801412 -0.00085924262 -0.00071230572 0.00028750598 -452.66489 0 446200 -452.66489 -452.66489 4.9965667e-06 8.2222048e-05 -7.5099294e-05 7.8669459e-06 -452.66489 0 446300 -452.66489 -452.66489 1.0316059e-06 1.2300264e-06 1.0736297e-06 7.9116167e-07 -452.66489 0 446400 -452.66489 -452.66489 7.4987702e-08 -5.2201813e-07 7.8784334e-07 -4.0862106e-08 -452.66489 0 446500 -452.66489 -452.66489 -7.0534644e-09 -1.4032733e-08 4.6252842e-09 -1.1752944e-08 -452.66489 0 Loop time of 0.866622 on 1 procs for 1127 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 = -452.664201357 -452.664888002 -452.664888002 Force two-norm initial, final = 0.38934 2.37329e-11 Force max component initial, final = 0.367204 1.49266e-11 Final line search alpha, max atom move = 1 1.49266e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67687 | 0.67687 | 0.67687 | 0.0 | 78.10 Neigh | 0.079349 | 0.079349 | 0.079349 | 0.0 | 9.16 Comm | 0.030043 | 0.030043 | 0.030043 | 0.0 | 3.47 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.11 Other | | 0.07922 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 206 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446500 -452.70672 -452.70672 -174.56107 -13.521193 -79.572324 -430.58968 -452.70672 0 446600 -452.70779 -452.70779 -10.31846 -12.171706 -11.320114 -7.4635601 -452.70779 0 446700 -452.7078 -452.7078 -1.9768571 -1.9182399 1.106561 -5.1188923 -452.7078 0 446800 -452.70781 -452.70781 0.61321029 0.58253658 0.29272961 0.96436469 -452.70781 0 446900 -452.70781 -452.70781 -0.060714997 -0.046063704 -0.030282274 -0.10579901 -452.70781 0 447000 -452.70781 -452.70781 -0.00093540035 -0.0028859298 0.003330012 -0.0032502832 -452.70781 0 447100 -452.70781 -452.70781 4.3772315e-05 -9.6714996e-06 0.00013325889 7.7295507e-06 -452.70781 0 447200 -452.70781 -452.70781 -2.9885391e-05 -3.5796435e-05 -3.5013219e-05 -1.8846519e-05 -452.70781 0 447235 -452.70781 -452.70781 -8.2399625e-07 -9.4363963e-06 -1.5182551e-05 2.2146958e-05 -452.70781 0 Loop time of 0.598099 on 1 procs for 735 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 = -452.706720849 -452.707807572 -452.707807572 Force two-norm initial, final = 0.482641 3.0438e-08 Force max component initial, final = 0.458045 2.35616e-08 Final line search alpha, max atom move = 1 2.35616e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44897 | 0.44897 | 0.44897 | 0.0 | 75.07 Neigh | 0.073429 | 0.073429 | 0.073429 | 0.0 | 12.28 Comm | 0.021556 | 0.021556 | 0.021556 | 0.0 | 3.60 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.11 Other | | 0.05338 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 193 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447235 -452.75453 -452.75453 -128.03003 96.019052 -27.938116 -452.17102 -452.75453 0 447300 -452.75577 -452.75577 -21.047693 15.842332 0.29736441 -79.282776 -452.75577 0 447400 -452.75584 -452.75584 -0.085851765 1.9494342 1.3820652 -3.5890547 -452.75584 0 447500 -452.75584 -452.75584 -0.0012226593 -0.25765741 0.14135601 0.11263342 -452.75584 0 447600 -452.75584 -452.75584 -0.5093314 -0.43791568 -0.72183801 -0.36824051 -452.75584 0 447700 -452.75584 -452.75584 -0.069541278 -0.2531331 -0.16883079 0.21334005 -452.75584 0 447800 -452.75584 -452.75584 0.0089631325 0.010598439 0.0051006088 0.01119035 -452.75584 0 447897 -452.75584 -452.75584 -0.010300197 -0.012866206 -0.0043982557 -0.01363613 -452.75584 0 Loop time of 0.567313 on 1 procs for 662 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.754526981 -452.755842173 -452.755842173 Force two-norm initial, final = 0.510508 2.26182e-05 Force max component initial, final = 0.480949 1.45064e-05 Final line search alpha, max atom move = 1 1.45064e-05 Iterations, force evaluations = 662 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41668 | 0.41668 | 0.41668 | 0.0 | 73.45 Neigh | 0.078195 | 0.078195 | 0.078195 | 0.0 | 13.78 Comm | 0.021174 | 0.021174 | 0.021174 | 0.0 | 3.73 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.11 Other | | 0.05048 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 202 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447897 -452.8094 -452.8094 -166.90556 -200.5914 -58.305454 -241.81982 -452.8094 0 447900 -452.80988 -452.80988 -769.4761 -255.87111 -1146.6971 -905.86011 -452.80988 0 448000 -452.81172 -452.81172 2.3872994 -6.199167 -10.230063 23.591128 -452.81172 0 448100 -452.81182 -452.81182 -14.055163 -0.87089092 -11.047309 -30.247289 -452.81182 0 448200 -452.81187 -452.81187 -5.1997067 -3.5572725 -3.3238228 -8.7180249 -452.81187 0 448300 -452.81188 -452.81188 0.38759816 -0.5629363 -0.69844533 2.4241761 -452.81188 0 448400 -452.8119 -452.8119 -0.061501802 0.071092639 -0.19663286 -0.05896519 -452.8119 0 448500 -452.8119 -452.8119 -0.16805612 -0.201264 -0.11045131 -0.19245305 -452.8119 0 448600 -452.8119 -452.8119 -0.0071093971 0.070739354 -0.042772227 -0.049295319 -452.8119 0 448700 -452.8119 -452.8119 -0.048446876 -0.10888854 0.027484884 -0.063936968 -452.8119 0 448800 -452.8119 -452.8119 -0.045488275 -0.093127566 0.0065181881 -0.049855445 -452.8119 0 448900 -452.8119 -452.8119 -0.037755492 0.00087182356 -0.076161019 -0.03797728 -452.8119 0 449000 -452.8119 -452.8119 0.0016820305 0.013485884 -0.0083737642 -6.6028141e-05 -452.8119 0 449100 -452.8119 -452.8119 2.2363445e-05 -7.2299404e-05 0.00020299525 -6.360551e-05 -452.8119 0 449108 -452.8119 -452.8119 0.00031601669 0.0001968932 0.000356714 0.00039444287 -452.8119 0 Loop time of 1.05051 on 1 procs for 1211 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.809404643 -452.811897849 -452.811897849 Force two-norm initial, final = 0.379304 6.39683e-07 Force max component initial, final = 0.257183 4.19526e-07 Final line search alpha, max atom move = 1 4.19526e-07 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77961 | 0.77961 | 0.77961 | 0.0 | 74.21 Neigh | 0.13328 | 0.13328 | 0.13328 | 0.0 | 12.69 Comm | 0.038801 | 0.038801 | 0.038801 | 0.0 | 3.69 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.11 Other | | 0.09742 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 350 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449108 -452.88837 -452.88837 -513.5002 -229.17072 54.370246 -1365.7001 -452.88837 0 449200 -452.89674 -452.89674 75.590283 119.56625 81.367102 25.8375 -452.89674 0 449300 -452.89701 -452.89701 3.9213394 1.7175381 7.7685964 2.2778837 -452.89701 0 449400 -452.89707 -452.89707 0.9463901 -0.70183622 -1.3467578 4.8877643 -452.89707 0 449500 -452.89708 -452.89708 0.25890194 -2.1030572 -2.2658682 5.1456311 -452.89708 0 449600 -452.89709 -452.89709 -12.586471 -12.410332 -7.7437659 -17.605314 -452.89709 0 449700 -452.8971 -452.8971 -0.1003533 0.26583587 0.56885489 -1.1357507 -452.8971 0 449800 -452.8971 -452.8971 0.28909817 0.42054765 0.068493955 0.37825289 -452.8971 0 449900 -452.8971 -452.8971 0.039707217 0.096027322 0.019117463 0.0039768653 -452.8971 0 450000 -452.8971 -452.8971 0.04350946 -0.029966082 0.083363172 0.077131288 -452.8971 0 450100 -452.8971 -452.8971 0.00053772483 0.00096832543 0.00028502307 0.000359826 -452.8971 0 450200 -452.8971 -452.8971 0.0011944896 0.0012082775 0.0010750342 0.0013001572 -452.8971 0 450300 -452.8971 -452.8971 2.4175714e-06 1.0505125e-07 -6.9417228e-06 1.4089386e-05 -452.8971 0 450400 -452.8971 -452.8971 8.5372367e-08 6.6982138e-08 2.1880974e-07 -2.9674777e-08 -452.8971 0 450500 -452.8971 -452.8971 2.2158158e-09 2.2028725e-09 2.6589319e-09 1.7856428e-09 -452.8971 0 450508 -452.8971 -452.8971 -1.9048247e-09 -3.2349305e-09 -2.0425141e-09 -4.370297e-10 -452.8971 0 Loop time of 1.1855 on 1 procs for 1400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.888371748 -452.897101227 -452.897101227 Force two-norm initial, final = 1.49471 4.42047e-12 Force max component initial, final = 1.45215 3.43802e-12 Final line search alpha, max atom move = 1 3.43802e-12 Iterations, force evaluations = 1400 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83833 | 0.83833 | 0.83833 | 0.0 | 70.72 Neigh | 0.1986 | 0.1986 | 0.1986 | 0.0 | 16.75 Comm | 0.046124 | 0.046124 | 0.046124 | 0.0 | 3.89 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.11 Other | | 0.1009 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 520 Dangerous builds = 412 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450508 -452.98745 -452.98745 -398.44998 -126.33582 -249.75027 -819.26385 -452.98745 0 450600 -452.99139 -452.99139 -18.948892 -20.943838 -20.77451 -15.128329 -452.99139 0 450700 -452.99148 -452.99148 5.644995 7.1882001 10.578018 -0.83123362 -452.99148 0 450800 -452.99151 -452.99151 -1.04638 -1.8516706 -1.9889586 0.70148912 -452.99151 0 450900 -452.99153 -452.99153 -0.73168363 -2.2804617 -0.24335015 0.32876097 -452.99153 0 451000 -452.99153 -452.99153 -0.053280937 -0.2050774 -0.047865511 0.093100102 -452.99153 0 451100 -452.99153 -452.99153 -0.25091724 -0.33390849 -0.090904256 -0.32793899 -452.99153 0 451200 -452.99153 -452.99153 0.023955231 0.017502022 0.017159804 0.037203866 -452.99153 0 451300 -452.99153 -452.99153 0.00053151687 0.0030099294 -0.010658485 0.0092431057 -452.99153 0 451400 -452.99153 -452.99153 0.00011320293 0.0004051426 -0.00038089064 0.00031535685 -452.99153 0 451500 -452.99153 -452.99153 0.00011079947 -0.00014446508 -0.00019536141 0.00067222492 -452.99153 0 451600 -452.99153 -452.99153 1.1342064e-06 2.5779061e-05 3.2014174e-05 -5.4390615e-05 -452.99153 0 451700 -452.99153 -452.99153 9.906124e-09 -7.315275e-09 1.2799359e-08 2.4234288e-08 -452.99153 0 451800 -452.99153 -452.99153 1.1717466e-08 1.0372949e-08 1.0919679e-08 1.3859772e-08 -452.99153 0 451900 -452.99153 -452.99153 -1.0413323e-09 5.3124433e-09 5.8105132e-09 -1.4246953e-08 -452.99153 0 451913 -452.99153 -452.99153 1.7598499e-09 2.1094202e-09 1.7404141e-09 1.4297154e-09 -452.99153 0 Loop time of 1.07198 on 1 procs for 1405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.987447515 -452.991526515 -452.991526515 Force two-norm initial, final = 0.948714 5.33059e-12 Force max component initial, final = 0.870806 2.24116e-12 Final line search alpha, max atom move = 1 2.24116e-12 Iterations, force evaluations = 1405 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80642 | 0.80642 | 0.80642 | 0.0 | 75.23 Neigh | 0.12932 | 0.12932 | 0.12932 | 0.0 | 12.06 Comm | 0.039362 | 0.039362 | 0.039362 | 0.0 | 3.67 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.11 Other | | 0.09544 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 360 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451913 -453.07649 -453.07649 -204.64137 32.935056 -122.49459 -524.36456 -453.07649 0 452000 -453.07887 -453.07887 0.40762513 -2.5685152 -2.0381642 5.8295547 -453.07887 0 452100 -453.0789 -453.0789 0.89211791 0.69011307 0.48175163 1.504489 -453.0789 0 452200 -453.07891 -453.07891 -1.360479 -0.38984886 -1.1606312 -2.530957 -453.07891 0 452300 -453.07891 -453.07891 -1.4439714 -1.7959454 -0.62810654 -1.9078623 -453.07891 0 452400 -453.07891 -453.07891 0.59411382 -0.24159152 1.1896478 0.83428523 -453.07891 0 452500 -453.07891 -453.07891 0.039648151 0.030441538 0.043510151 0.044992764 -453.07891 0 452600 -453.07891 -453.07891 0.026907964 0.027179941 0.02825308 0.025290872 -453.07891 0 452700 -453.07891 -453.07891 -0.0027818813 0.0084548804 -0.024960055 0.008159531 -453.07891 0 452800 -453.07891 -453.07891 -0.0033172998 0.0014826953 -0.009160253 -0.0022743416 -453.07891 0 452900 -453.07891 -453.07891 -0.00030411127 -0.00022419498 -0.00022734838 -0.00046079044 -453.07891 0 453000 -453.07891 -453.07891 -5.0234826e-06 -3.3915214e-05 1.5280348e-05 3.5644181e-06 -453.07891 0 453020 -453.07891 -453.07891 5.3095875e-08 -8.2781187e-07 8.7619658e-07 1.1090292e-07 -453.07891 0 Loop time of 0.827809 on 1 procs for 1107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.076492545 -453.078906251 -453.078906251 Force two-norm initial, final = 0.60371 1.47433e-09 Force max component initial, final = 0.55722 9.30962e-10 Final line search alpha, max atom move = 1 9.30962e-10 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65328 | 0.65328 | 0.65328 | 0.0 | 78.92 Neigh | 0.066208 | 0.066208 | 0.066208 | 0.0 | 8.00 Comm | 0.02906 | 0.02906 | 0.02906 | 0.0 | 3.51 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.11 Other | | 0.07813 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 176 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 : 453020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453020 -453.15203 -453.15203 5.1911857 125.3607 35.060619 -144.84776 -453.15203 0 453100 -453.15306 -453.15306 -16.907168 -6.3971055 -0.53278427 -43.791614 -453.15306 0 453200 -453.15308 -453.15308 0.037627176 -0.47396678 -0.55462518 1.1414735 -453.15308 0 453300 -453.15308 -453.15308 1.7400422 1.9979764 2.0041353 1.218015 -453.15308 0 453400 -453.15308 -453.15308 -7.3504731 -11.163632 -5.9937658 -4.8940211 -453.15308 0 453500 -453.15309 -453.15309 0.98727669 -0.60927719 2.3592779 1.2118294 -453.15309 0 453600 -453.15309 -453.15309 0.33129589 0.27027572 0.66819042 0.055421529 -453.15309 0 453700 -453.15309 -453.15309 0.0021466682 0.001291746 0.0025016127 0.0026466457 -453.15309 0 453733 -453.15309 -453.15309 -0.00046345905 -0.00046208596 -0.00054976273 -0.00037852845 -453.15309 0 Loop time of 0.578203 on 1 procs for 713 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 = -453.152031302 -453.153085583 -453.153085583 Force two-norm initial, final = 0.248235 1.13559e-06 Force max component initial, final = 0.153903 5.84115e-07 Final line search alpha, max atom move = 1 5.84115e-07 Iterations, force evaluations = 713 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41825 | 0.41825 | 0.41825 | 0.0 | 72.34 Neigh | 0.086918 | 0.086918 | 0.086918 | 0.0 | 15.03 Comm | 0.022007 | 0.022007 | 0.022007 | 0.0 | 3.81 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.10 Other | | 0.0503 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 244 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453733 -453.2126 -453.2126 6.6257245 119.19561 -95.203293 -4.115146 -453.2126 0 453800 -453.21319 -453.21319 -2.7473671 -3.6393276 -3.3297348 -1.2730389 -453.21319 0 453900 -453.21319 -453.21319 -0.16756874 -0.05242291 -0.39154621 -0.058737097 -453.21319 0 454000 -453.21319 -453.21319 -0.19060488 -0.3132181 -0.25799172 -0.00060483428 -453.21319 0 454100 -453.21319 -453.21319 -0.00049566095 -0.00078064992 0.0018833432 -0.0025896762 -453.21319 0 454200 -453.21319 -453.21319 3.7653032e-06 0.001349778 -0.00039934643 -0.00093913568 -453.21319 0 454300 -453.21319 -453.21319 -1.9992739e-06 1.437814e-05 -1.601359e-05 -4.3623712e-06 -453.21319 0 454400 -453.21319 -453.21319 2.6510862e-07 3.0382207e-07 1.8514214e-07 3.0636164e-07 -453.21319 0 454500 -453.21319 -453.21319 -9.9452751e-09 -2.6529623e-10 -1.2356044e-08 -1.7214486e-08 -453.21319 0 454600 -453.21319 -453.21319 -1.6752782e-09 1.7053194e-09 1.1143127e-10 -6.8425851e-09 -453.21319 0 454642 -453.21319 -453.21319 -6.5171503e-09 -1.4026527e-08 -7.4571433e-09 1.9322193e-09 -453.21319 0 Loop time of 0.630466 on 1 procs for 909 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 = -453.21260199 -453.213193001 -453.213193001 Force two-norm initial, final = 0.198226 1.71142e-11 Force max component initial, final = 0.126642 1.49003e-11 Final line search alpha, max atom move = 1 1.49003e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53428 | 0.53428 | 0.53428 | 0.0 | 84.74 Neigh | 0.010463 | 0.010463 | 0.010463 | 0.0 | 1.66 Comm | 0.020705 | 0.020705 | 0.020705 | 0.0 | 3.28 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.13 Other | | 0.06405 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454642 -453.25079 -453.25079 -231.41287 -72.468371 -212.851 -408.91923 -453.25079 0 454700 -453.25175 -453.25175 0.12508651 -2.5421073 -3.3530034 6.2703702 -453.25175 0 454800 -453.2518 -453.2518 15.666326 8.0243029 -1.3589559 40.333632 -453.2518 0 454900 -453.25181 -453.25181 0.74253963 0.14092768 2.1776241 -0.090932896 -453.25181 0 455000 -453.25181 -453.25181 -0.1205743 -0.2520326 -0.32208063 0.21239035 -453.25181 0 455100 -453.25181 -453.25181 -0.3400694 -0.0071030249 1.2169975 -2.2301027 -453.25181 0 455200 -453.25181 -453.25181 -0.00086441811 -0.010475184 -0.0015778275 0.0094597569 -453.25181 0 455300 -453.25181 -453.25181 0.00016080242 0.0017512285 8.7743011e-05 -0.0013565642 -453.25181 0 455400 -453.25181 -453.25181 3.1382889e-07 1.0200846e-05 2.0723172e-05 -2.9982531e-05 -453.25181 0 455472 -453.25181 -453.25181 -4.8992083e-07 7.0224868e-08 -5.6705979e-07 -9.7292757e-07 -453.25181 0 Loop time of 0.65898 on 1 procs for 830 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 = -453.250794795 -453.251808986 -453.251808986 Force two-norm initial, final = 0.508658 1.22055e-09 Force max component initial, final = 0.434461 1.03374e-09 Final line search alpha, max atom move = 1 1.03374e-09 Iterations, force evaluations = 830 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49503 | 0.49503 | 0.49503 | 0.0 | 75.12 Neigh | 0.079111 | 0.079111 | 0.079111 | 0.0 | 12.01 Comm | 0.024227 | 0.024227 | 0.024227 | 0.0 | 3.68 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.11 Other | | 0.05971 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 212 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455472 -453.26931 -453.26931 -395.60684 -438.50684 -348.37144 -399.94225 -453.26931 0 455500 -453.27007 -453.27007 19.786828 19.898348 74.983625 -35.521488 -453.27007 0 455600 -453.27015 -453.27015 -1.5229028 -0.41273451 1.2201702 -5.3761441 -453.27015 0 455700 -453.27017 -453.27017 -0.46409348 -0.87409963 -0.99446598 0.47628516 -453.27017 0 455800 -453.27017 -453.27017 -1.3607052 -0.16504283 -2.6278849 -1.2891878 -453.27017 0 455900 -453.27017 -453.27017 -0.89799436 0.28173617 -1.9545737 -1.0211456 -453.27017 0 456000 -453.27017 -453.27017 0.00027299271 -0.022034852 0.020492379 0.0023614508 -453.27017 0 456051 -453.27017 -453.27017 8.6187379e-06 0.00038233811 -5.8199421e-05 -0.00029828247 -453.27017 0 Loop time of 0.482815 on 1 procs for 579 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 = -453.269312069 -453.27017113 -453.27017113 Force two-norm initial, final = 0.73869 8.37054e-07 Force max component initial, final = 0.465832 4.06116e-07 Final line search alpha, max atom move = 1 4.06116e-07 Iterations, force evaluations = 579 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34797 | 0.34797 | 0.34797 | 0.0 | 72.07 Neigh | 0.073913 | 0.073913 | 0.073913 | 0.0 | 15.31 Comm | 0.018446 | 0.018446 | 0.018446 | 0.0 | 3.82 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.11 Other | | 0.04185 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 206 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456051 -453.2659 -453.2659 -23.313875 -194.43722 -8.7643491 133.25995 -453.2659 0 456100 -453.26619 -453.26619 -4.2134923 7.7887131 10.673671 -31.102861 -453.26619 0 456200 -453.26624 -453.26624 11.17167 6.0563203 5.1460229 22.312667 -453.26624 0 456300 -453.26626 -453.26626 5.227637 3.0654285 10.694103 1.92338 -453.26626 0 456400 -453.26627 -453.26627 -0.58955321 1.3416996 -0.27818715 -2.832172 -453.26627 0 456500 -453.26627 -453.26627 0.32917376 0.075311711 0.77354893 0.13866065 -453.26627 0 456600 -453.26627 -453.26627 -0.41247092 -0.32657555 -0.9032484 -0.0075888151 -453.26627 0 456700 -453.26627 -453.26627 -0.78239256 -1.0448247 -0.72907696 -0.57327608 -453.26627 0 456800 -453.26627 -453.26627 0.016904669 0.018215079 0.01259157 0.019907359 -453.26627 0 456900 -453.26627 -453.26627 0.0040739726 0.006008882 0.0015678255 0.0046452102 -453.26627 0 457000 -453.26627 -453.26627 0.027928091 0.044179179 0.01212533 0.027479763 -453.26627 0 457100 -453.26627 -453.26627 0.008129367 0.0049415603 0.010701218 0.0087453231 -453.26627 0 457200 -453.26627 -453.26627 -0.0040843091 -0.0026913954 -0.0048879618 -0.0046735701 -453.26627 0 457300 -453.26627 -453.26627 -0.010809838 -0.0048840952 -0.014730304 -0.012815116 -453.26627 0 457400 -453.26627 -453.26627 -0.0035430666 -0.0053123257 -0.0022230869 -0.0030937873 -453.26627 0 457500 -453.26627 -453.26627 5.9082556e-05 0.00018659743 -0.00093723025 0.00092788048 -453.26627 0 457600 -453.26627 -453.26627 4.6460495e-05 -8.3999686e-05 0.0001525183 7.0862872e-05 -453.26627 0 457700 -453.26627 -453.26627 1.7838505e-07 -5.6590488e-07 6.8963753e-07 4.1142248e-07 -453.26627 0 457800 -453.26627 -453.26627 2.0095824e-08 1.4602565e-07 -9.4641027e-08 8.9028524e-09 -453.26627 0 457900 -453.26627 -453.26627 1.1651623e-08 4.4160752e-08 -2.3059188e-08 1.3853304e-08 -453.26627 0 457967 -453.26627 -453.26627 -3.1922141e-08 -2.4250989e-08 -3.79971e-08 -3.3518335e-08 -453.26627 0 Loop time of 1.40845 on 1 procs for 1916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.265902668 -453.266267277 -453.266267277 Force two-norm initial, final = 0.253357 5.97087e-11 Force max component initial, final = 0.206512 4.03559e-11 Final line search alpha, max atom move = 1 4.03559e-11 Iterations, force evaluations = 1916 3839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1282 | 1.1282 | 1.1282 | 0.0 | 80.10 Neigh | 0.094578 | 0.094578 | 0.094578 | 0.0 | 6.72 Comm | 0.048745 | 0.048745 | 0.048745 | 0.0 | 3.46 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.02 Modify | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 0.12 Other | | 0.135 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 258 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457967 -453.23945 -453.23945 -21.325486 -170.49703 38.031428 68.489139 -453.23945 0 458000 -453.24 -453.24 -67.898239 -41.128049 -7.1081154 -155.45855 -453.24 0 458100 -453.24015 -453.24015 1.019883 7.265941 5.115361 -9.321653 -453.24015 0 458200 -453.24022 -453.24022 9.9519385 16.327558 17.551009 -4.0227513 -453.24022 0 458300 -453.24023 -453.24023 0.87274947 1.2554068 1.3109498 0.051891764 -453.24023 0 458400 -453.24023 -453.24023 5.7362411 6.7972085 8.478477 1.9330378 -453.24023 0 458500 -453.24023 -453.24023 -1.5279011 -0.65676079 -0.30993785 -3.6170046 -453.24023 0 458600 -453.24023 -453.24023 -0.29815832 0.39186629 -0.65030129 -0.63603996 -453.24023 0 458700 -453.24024 -453.24024 -2.8328141 -2.3605372 -2.1769969 -3.9609083 -453.24024 0 458800 -453.24024 -453.24024 0.60068839 -0.099436732 0.76476241 1.1367395 -453.24024 0 458900 -453.24024 -453.24024 -3.7002075 -2.5737766 -1.3249071 -7.2019387 -453.24024 0 459000 -453.24024 -453.24024 0.00033650637 0.0012035676 -0.0015005673 0.0013065188 -453.24024 0 459100 -453.24024 -453.24024 -3.878492e-06 1.6096254e-05 -2.5134707e-05 -2.5970237e-06 -453.24024 0 459200 -453.24024 -453.24024 -2.1473579e-08 3.7671678e-07 -2.9409485e-07 -1.4704267e-07 -453.24024 0 459248 -453.24024 -453.24024 -2.3295897e-08 -2.6593593e-08 -2.3804448e-08 -1.948965e-08 -453.24024 0 Loop time of 1.06085 on 1 procs for 1281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.239447117 -453.240241833 -453.240241833 Force two-norm initial, final = 0.216426 4.82606e-11 Force max component initial, final = 0.181087 2.82446e-11 Final line search alpha, max atom move = 1 2.82446e-11 Iterations, force evaluations = 1281 2569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76563 | 0.76563 | 0.76563 | 0.0 | 72.17 Neigh | 0.16018 | 0.16018 | 0.16018 | 0.0 | 15.10 Comm | 0.040655 | 0.040655 | 0.040655 | 0.0 | 3.83 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.11 Other | | 0.09303 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 416 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459248 -453.19698 -453.19698 -35.068365 -150.44138 35.26967 9.9666166 -453.19698 0 459300 -453.19727 -453.19727 1.6848068 2.0077494 1.0197812 2.0268898 -453.19727 0 459400 -453.19727 -453.19727 -0.40805097 -0.20972218 -0.89933427 -0.11509647 -453.19727 0 459500 -453.19728 -453.19728 -3.3319746 -3.6507474 -3.7991784 -2.5459982 -453.19728 0 459600 -453.19728 -453.19728 -0.0857 -0.079012169 0.099832324 -0.27792015 -453.19728 0 459700 -453.19728 -453.19728 -0.090846767 -0.31253585 -0.19060513 0.23060067 -453.19728 0 459800 -453.19728 -453.19728 -0.059515192 -0.038235957 -0.09879592 -0.041513697 -453.19728 0 459894 -453.19728 -453.19728 0.018039958 0.019207026 0.024116278 0.010796568 -453.19728 0 Loop time of 0.484617 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.196983414 -453.197275997 -453.197275997 Force two-norm initial, final = 0.181485 4.03717e-05 Force max component initial, final = 0.15977 2.56099e-05 Final line search alpha, max atom move = 1 2.56099e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39945 | 0.39945 | 0.39945 | 0.0 | 82.43 Neigh | 0.019229 | 0.019229 | 0.019229 | 0.0 | 3.97 Comm | 0.016281 | 0.016281 | 0.016281 | 0.0 | 3.36 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.13 Other | | 0.0489 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459894 -453.15106 -453.15106 119.94782 79.468225 140.61678 139.75846 -453.15106 0 459900 -453.15158 -453.15158 -105.19018 -184.77988 137.26048 -268.05115 -453.15158 0 460000 -453.15175 -453.15175 4.8769943 2.5418253 3.0933964 8.995761 -453.15175 0 460100 -453.15176 -453.15176 -12.07727 -14.168565 -12.709612 -9.3536337 -453.15176 0 460200 -453.15176 -453.15176 0.26924092 0.42183126 -0.20246171 0.5883532 -453.15176 0 460300 -453.15176 -453.15176 -0.65241166 -0.41896506 -0.38729695 -1.150973 -453.15176 0 460400 -453.15176 -453.15176 3.2870993 2.9318177 2.1179416 4.8115387 -453.15176 0 460500 -453.15176 -453.15176 0.91014101 -0.29973112 -1.315407 4.3455612 -453.15176 0 460600 -453.15176 -453.15176 0.014264802 0.011643045 0.015383639 0.01576772 -453.15176 0 460700 -453.15176 -453.15176 0.045495564 -0.036171437 0.12790866 0.044749467 -453.15176 0 460800 -453.15176 -453.15176 0.034828388 -0.02315435 0.10094786 0.026691661 -453.15176 0 460900 -453.15176 -453.15176 0.034750005 -0.019764021 0.082932017 0.04108202 -453.15176 0 460916 -453.15176 -453.15176 0.027814486 0.012340128 0.039927555 0.031175777 -453.15176 0 Loop time of 0.749891 on 1 procs for 1022 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 = -453.151061715 -453.151763513 -453.151763513 Force two-norm initial, final = 0.253914 7.10624e-05 Force max component initial, final = 0.149337 4.24043e-05 Final line search alpha, max atom move = 1 4.24043e-05 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58466 | 0.58466 | 0.58466 | 0.0 | 77.97 Neigh | 0.068028 | 0.068028 | 0.068028 | 0.0 | 9.07 Comm | 0.02667 | 0.02667 | 0.02667 | 0.0 | 3.56 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.12 Other | | 0.06947 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 180 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460916 -453.09318 -453.09318 43.417084 -77.536296 13.636135 194.15141 -453.09318 0 461000 -453.09396 -453.09396 3.8312504 11.462204 10.703057 -10.67151 -453.09396 0 461100 -453.09398 -453.09398 1.0325102 1.6611584 2.7477805 -1.3114083 -453.09398 0 461200 -453.09398 -453.09398 -1.7699914 -2.3610186 -2.333339 -0.61561661 -453.09398 0 461300 -453.09398 -453.09398 -0.14585812 -0.061313568 0.03998015 -0.41624096 -453.09398 0 461400 -453.09398 -453.09398 0.89531106 -0.1772598 1.6621352 1.2010578 -453.09398 0 461500 -453.09398 -453.09398 -0.28975377 -0.24029895 -0.28468623 -0.34427611 -453.09398 0 461600 -453.09398 -453.09398 -0.00092860894 -0.00083755639 -0.0011701199 -0.00077815057 -453.09398 0 461700 -453.09398 -453.09398 -4.7647289e-06 -1.9187466e-06 -8.9528827e-06 -3.4225574e-06 -453.09398 0 461800 -453.09398 -453.09398 2.4566636e-07 2.8450975e-07 1.809247e-07 2.7156465e-07 -453.09398 0 461851 -453.09398 -453.09398 1.1031794e-09 1.5198748e-08 1.7261249e-08 -2.9150458e-08 -453.09398 0 Loop time of 0.690268 on 1 procs for 935 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 = -453.093178436 -453.093983931 -453.093983931 Force two-norm initial, final = 0.254669 4.19711e-11 Force max component initial, final = 0.206208 3.09573e-11 Final line search alpha, max atom move = 1 3.09573e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53475 | 0.53475 | 0.53475 | 0.0 | 77.47 Neigh | 0.067338 | 0.067338 | 0.067338 | 0.0 | 9.76 Comm | 0.024594 | 0.024594 | 0.024594 | 0.0 | 3.56 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.11 Other | | 0.06266 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 186 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461851 -453.03067 -453.03067 141.6171 -11.333444 59.340623 376.84411 -453.03067 0 461900 -453.03189 -453.03189 1.5857143 -2.0469786 -2.7948903 9.5990118 -453.03189 0 462000 -453.03195 -453.03195 -0.74990344 -1.4940563 -1.8687884 1.1131343 -453.03195 0 462100 -453.03195 -453.03195 1.0949556 0.63128782 0.92282782 1.7307512 -453.03195 0 462200 -453.03195 -453.03195 -0.11455361 -0.063406728 0.12172775 -0.40198187 -453.03195 0 462300 -453.03195 -453.03195 -0.072061705 -0.011945103 -0.097885671 -0.10635434 -453.03195 0 462400 -453.03195 -453.03195 -0.00026215698 0.0064967905 0.0051313553 -0.012414617 -453.03195 0 462500 -453.03195 -453.03195 0.014481071 0.016531198 0.010737753 0.016174264 -453.03195 0 462600 -453.03195 -453.03195 -0.00076096421 0.018209026 0.0077095667 -0.028201486 -453.03195 0 462700 -453.03195 -453.03195 -0.0013878418 -0.0017499046 -0.0011411326 -0.0012724883 -453.03195 0 462741 -453.03195 -453.03195 2.9857894e-05 0.00014572152 1.4792237e-05 -7.0940076e-05 -453.03195 0 Loop time of 0.690984 on 1 procs for 890 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.030668332 -453.031953302 -453.031953302 Force two-norm initial, final = 0.431482 1.79457e-07 Force max component initial, final = 0.400261 1.54808e-07 Final line search alpha, max atom move = 1 1.54808e-07 Iterations, force evaluations = 890 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52696 | 0.52696 | 0.52696 | 0.0 | 76.26 Neigh | 0.075495 | 0.075495 | 0.075495 | 0.0 | 10.93 Comm | 0.024823 | 0.024823 | 0.024823 | 0.0 | 3.59 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.11 Other | | 0.06276 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 208 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462741 -452.9696 -452.9696 230.40812 117.56444 93.884738 479.7752 -452.9696 0 462800 -452.97115 -452.97115 16.709557 22.134099 23.39914 4.5954326 -452.97115 0 462900 -452.97123 -452.97123 -1.3318297 -0.84933987 -0.26992655 -2.8762227 -452.97123 0 463000 -452.97123 -452.97123 -0.068922885 -0.13448235 0.23064049 -0.3029268 -452.97123 0 463100 -452.97123 -452.97123 -0.25121803 -0.30195837 0.13425822 -0.58595393 -452.97123 0 463200 -452.97123 -452.97123 0.010268492 0.034878995 -0.017486154 0.013412634 -452.97123 0 463300 -452.97123 -452.97123 0.005153529 0.0049126603 0.0069802385 0.0035676883 -452.97123 0 463400 -452.97123 -452.97123 0.0040903606 0.0053131428 0.0022502677 0.0047076712 -452.97123 0 463500 -452.97123 -452.97123 -3.9106993e-05 0.00010967627 0.0012674986 -0.0014944958 -452.97123 0 463600 -452.97123 -452.97123 -1.1779477e-05 7.0864059e-06 -3.76942e-06 -3.8655417e-05 -452.97123 0 463700 -452.97123 -452.97123 1.900886e-07 5.121209e-07 -2.4426701e-07 3.0241191e-07 -452.97123 0 463800 -452.97123 -452.97123 4.7765695e-09 1.7807787e-08 -1.0970038e-08 7.4919593e-09 -452.97123 0 463813 -452.97123 -452.97123 -4.8644213e-10 2.4653712e-09 -7.8470537e-09 3.9223561e-09 -452.97123 0 Loop time of 0.817334 on 1 procs for 1072 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.969603406 -452.971229225 -452.971229225 Force two-norm initial, final = 0.55781 1.06209e-11 Force max component initial, final = 0.509635 8.33729e-12 Final line search alpha, max atom move = 1 8.33729e-12 Iterations, force evaluations = 1072 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64718 | 0.64718 | 0.64718 | 0.0 | 79.18 Neigh | 0.064152 | 0.064152 | 0.064152 | 0.0 | 7.85 Comm | 0.028274 | 0.028274 | 0.028274 | 0.0 | 3.46 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.12 Other | | 0.07659 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 172 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463813 -452.91965 -452.91965 381.66645 423.34354 151.15951 570.49629 -452.91965 0 463900 -452.9217 -452.9217 32.084656 22.071692 20.988632 53.193644 -452.9217 0 464000 -452.92173 -452.92173 0.67835675 -4.0990803 -0.22679577 6.3609464 -452.92173 0 464100 -452.92173 -452.92173 -1.0608826 -2.5279478 -1.1662967 0.5115968 -452.92173 0 464200 -452.92173 -452.92173 0.26763869 -1.5523308 -1.9672425 4.3224893 -452.92173 0 464300 -452.92173 -452.92173 0.12300351 -0.24502971 0.57607274 0.037967483 -452.92173 0 464400 -452.92173 -452.92173 -0.030477832 0.018238316 -0.036589521 -0.07308229 -452.92173 0 464404 -452.92173 -452.92173 -0.028869235 0.0076788955 -0.048807778 -0.045478824 -452.92173 0 Loop time of 0.50197 on 1 procs for 591 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 = -452.919648645 -452.921732192 -452.921732192 Force two-norm initial, final = 0.791268 7.46846e-05 Force max component initial, final = 0.606088 5.1874e-05 Final line search alpha, max atom move = 1 5.1874e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35514 | 0.35514 | 0.35514 | 0.0 | 70.75 Neigh | 0.085111 | 0.085111 | 0.085111 | 0.0 | 16.96 Comm | 0.019122 | 0.019122 | 0.019122 | 0.0 | 3.81 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.10 Other | | 0.04199 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 230 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464404 -452.88131 -452.88131 166.3484 34.128152 57.485305 407.43173 -452.88131 0 464500 -452.8822 -452.8822 -42.636524 -33.776399 -25.563424 -68.569749 -452.8822 0 464600 -452.88222 -452.88222 -0.43564696 -0.50429244 0.22823643 -1.0308849 -452.88222 0 464700 -452.88222 -452.88222 -0.051429762 -0.59703189 0.036624372 0.40611824 -452.88222 0 464800 -452.88222 -452.88222 -0.0728048 -0.012583015 -0.21103237 0.0052009835 -452.88222 0 464900 -452.88222 -452.88222 0.081935735 0.066743754 0.1617808 0.01728265 -452.88222 0 465000 -452.88222 -452.88222 0.0152303 0.021249172 0.012258186 0.012183543 -452.88222 0 465100 -452.88222 -452.88222 0.001710303 0.00037298917 0.0012955025 0.0034624173 -452.88222 0 465200 -452.88222 -452.88222 5.6782641e-05 4.0400505e-05 5.3095935e-06 0.00012463782 -452.88222 0 465300 -452.88222 -452.88222 -2.9313207e-06 -3.2135232e-06 -2.8334653e-06 -2.7469736e-06 -452.88222 0 465400 -452.88222 -452.88222 -2.6725905e-08 -8.338519e-08 2.8085026e-10 2.9266237e-09 -452.88222 0 465450 -452.88222 -452.88222 2.3239165e-08 1.3044394e-08 3.5423854e-08 2.1249249e-08 -452.88222 0 Loop time of 0.818027 on 1 procs for 1046 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.881306193 -452.882223939 -452.882223939 Force two-norm initial, final = 0.453503 4.67288e-11 Force max component initial, final = 0.432948 3.76485e-11 Final line search alpha, max atom move = 1 3.76485e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63992 | 0.63992 | 0.63992 | 0.0 | 78.23 Neigh | 0.070978 | 0.070978 | 0.070978 | 0.0 | 8.68 Comm | 0.028673 | 0.028673 | 0.028673 | 0.0 | 3.51 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.12 Other | | 0.07724 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 194 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465450 -452.84695 -452.84695 168.78213 92.972023 44.66501 368.70934 -452.84695 0 465500 -452.84757 -452.84757 -1.8852862 4.5546184 7.9540497 -18.164527 -452.84757 0 465600 -452.84762 -452.84762 0.71030861 4.7153362 5.2844002 -7.8688105 -452.84762 0 465700 -452.84762 -452.84762 0.34669049 0.26854844 0.76197919 0.0095438486 -452.84762 0 465800 -452.84763 -452.84763 0.78423569 0.25913079 1.6596439 0.43393239 -452.84763 0 465900 -452.84763 -452.84763 0.13871382 0.073652233 0.20121274 0.14127648 -452.84763 0 465921 -452.84763 -452.84763 -0.014997021 0.0047588762 -0.039685389 -0.010064549 -452.84763 0 Loop time of 0.432706 on 1 procs for 471 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.84694793 -452.847626028 -452.847626028 Force two-norm initial, final = 0.417686 5.66919e-05 Force max component initial, final = 0.391841 4.2183e-05 Final line search alpha, max atom move = 1 4.2183e-05 Iterations, force evaluations = 471 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29069 | 0.29069 | 0.29069 | 0.0 | 67.18 Neigh | 0.089857 | 0.089857 | 0.089857 | 0.0 | 20.77 Comm | 0.017177 | 0.017177 | 0.017177 | 0.0 | 3.97 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.10 Other | | 0.03447 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 234 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465921 -452.82277 -452.82277 322.92775 486.45046 51.222957 431.10982 -452.82277 0 466000 -452.8237 -452.8237 2.1367141 8.6894123 12.537385 -14.816655 -452.8237 0 466100 -452.82373 -452.82373 0.18059032 1.3105171 -1.2831006 0.51435447 -452.82373 0 466200 -452.82376 -452.82376 4.2584057 4.9017476 4.5636969 3.3097725 -452.82376 0 466300 -452.82376 -452.82376 1.2064106 3.5167133 0.37944279 -0.27692433 -452.82376 0 466400 -452.82376 -452.82376 -0.91769474 -0.24356261 -2.0825964 -0.42692523 -452.82376 0 466500 -452.82376 -452.82376 -0.50601633 0.09960112 -0.76490751 -0.8527426 -452.82376 0 466567 -452.82376 -452.82376 -0.023864187 -0.032101877 -0.017660318 -0.021830365 -452.82376 0 Loop time of 0.613333 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.822774745 -452.823757708 -452.823757708 Force two-norm initial, final = 0.700115 5.25887e-05 Force max component initial, final = 0.517021 3.41155e-05 Final line search alpha, max atom move = 1 3.41155e-05 Iterations, force evaluations = 646 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42935 | 0.42935 | 0.42935 | 0.0 | 70.00 Neigh | 0.10724 | 0.10724 | 0.10724 | 0.0 | 17.48 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 3.82 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.10 Other | | 0.0526 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 271 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466567 -452.81577 -452.81577 173.1858 117.0318 47.641134 354.88446 -452.81577 0 466600 -452.81614 -452.81614 -0.83563071 -4.364222 -18.829716 20.687046 -452.81614 0 466700 -452.81621 -452.81621 0.46244793 1.4215228 1.6143163 -1.6484953 -452.81621 0 466800 -452.81622 -452.81622 -14.874755 -11.797638 -17.262159 -15.564468 -452.81622 0 466900 -452.81622 -452.81622 -2.004358 -1.839587 -2.0948869 -2.0786 -452.81622 0 467000 -452.81622 -452.81622 -0.52403071 0.17033596 0.80450913 -2.5469372 -452.81622 0 467100 -452.81622 -452.81622 -0.039468989 0.30889679 -0.21109438 -0.21620938 -452.81622 0 467200 -452.81622 -452.81622 0.20325368 0.16202338 0.25959749 0.18814016 -452.81622 0 467300 -452.81622 -452.81622 0.10042533 0.15268212 1.0462581 -0.89766427 -452.81622 0 467400 -452.81622 -452.81622 5.9629183e-05 0.0032701893 0.0066706061 -0.0097619079 -452.81622 0 467500 -452.81622 -452.81622 -0.0068055808 -0.002565164 -0.010612148 -0.0072394305 -452.81622 0 467561 -452.81622 -452.81622 0.0047137131 -0.0052109128 0.010555572 0.00879648 -452.81622 0 Loop time of 0.8293 on 1 procs for 994 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.815766834 -452.816224215 -452.816224215 Force two-norm initial, final = 0.403582 1.64099e-05 Force max component initial, final = 0.377264 1.12237e-05 Final line search alpha, max atom move = 1 1.12237e-05 Iterations, force evaluations = 994 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6206 | 0.6206 | 0.6206 | 0.0 | 74.83 Neigh | 0.10489 | 0.10489 | 0.10489 | 0.0 | 12.65 Comm | 0.029706 | 0.029706 | 0.029706 | 0.0 | 3.58 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.11 Other | | 0.07302 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 272 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467561 -452.8145 -452.8145 75.77566 -270.41963 65.182124 432.56449 -452.8145 0 467600 -452.81516 -452.81516 15.721191 21.65006 28.773084 -3.2595723 -452.81516 0 467700 -452.81523 -452.81523 14.614128 20.123225 27.215386 -3.496229 -452.81523 0 467800 -452.81524 -452.81524 1.7827538 0.35688247 0.19659077 4.794788 -452.81524 0 467900 -452.81525 -452.81525 -2.1162039 -0.93234869 -0.87113566 -4.5451272 -452.81525 0 468000 -452.81525 -452.81525 -0.072028506 -2.1914079 -2.4114706 4.386793 -452.81525 0 468100 -452.81525 -452.81525 -38.289098 -21.389166 -19.678667 -73.799461 -452.81525 0 468200 -452.81526 -452.81526 2.8604776 4.9434474 5.5263094 -1.8883241 -452.81526 0 468300 -452.81526 -452.81526 0.079255796 0.49136222 0.11940417 -0.372999 -452.81526 0 468400 -452.81526 -452.81526 -0.037119546 -0.068363426 -0.094171425 0.051176214 -452.81526 0 468500 -452.81526 -452.81526 -0.19578387 -0.13939777 -0.27301894 -0.17493492 -452.81526 0 468600 -452.81526 -452.81526 -0.10403349 -0.29337962 0.0054757319 -0.024196591 -452.81526 0 468700 -452.81526 -452.81526 -0.037438267 -0.0012706203 -0.073322672 -0.037721508 -452.81526 0 468800 -452.81526 -452.81526 -0.019279243 -0.039191834 0.0033792255 -0.022025119 -452.81526 0 468900 -452.81526 -452.81526 -0.011530999 -0.019353389 -0.0039958577 -0.01124375 -452.81526 0 469000 -452.81526 -452.81526 -0.02370267 -0.024712943 -0.026012005 -0.020383063 -452.81526 0 469100 -452.81526 -452.81526 0.00016905823 7.4128137e-05 0.00011244 0.00032060655 -452.81526 0 469200 -452.81526 -452.81526 4.2767205e-06 1.0255917e-05 1.4639156e-05 -1.2064911e-05 -452.81526 0 469233 -452.81526 -452.81526 -6.6994252e-07 -3.4362344e-06 1.4947276e-06 -6.8320822e-08 -452.81526 0 Loop time of 1.38782 on 1 procs for 1672 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 = -452.814503783 -452.81525752 -452.81525752 Force two-norm initial, final = 0.549571 4.45826e-09 Force max component initial, final = 0.459899 3.65469e-09 Final line search alpha, max atom move = 1 3.65469e-09 Iterations, force evaluations = 1672 3344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0623 | 1.0623 | 1.0623 | 0.0 | 76.54 Neigh | 0.1471 | 0.1471 | 0.1471 | 0.0 | 10.60 Comm | 0.049043 | 0.049043 | 0.049043 | 0.0 | 3.53 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.02 Modify | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.11 Other | | 0.1275 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 368 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469233 -452.82966 -452.82966 -182.0863 -331.33371 -37.817561 -177.10762 -452.82966 0 469300 -452.83043 -452.83043 0.53145223 -2.1841879 -3.4690442 7.2475888 -452.83043 0 469400 -452.83049 -452.83049 14.630978 14.501747 35.46197 -6.0707831 -452.83049 0 469500 -452.83055 -452.83055 4.6921797 19.633522 8.840331 -14.397313 -452.83055 0 469600 -452.83056 -452.83056 -1.8348322 2.0339304 1.7563694 -9.2947964 -452.83056 0 469700 -452.83056 -452.83056 0.30744991 0.033388914 0.29094631 0.59801452 -452.83056 0 469800 -452.83056 -452.83056 -0.046008205 -0.21263041 -0.503084 0.5776898 -452.83056 0 469900 -452.83056 -452.83056 -1.0015579 0.29978118 -1.521732 -1.7827228 -452.83056 0 470000 -452.83056 -452.83056 -0.15775265 0.66320325 0.53764562 -1.6741068 -452.83056 0 470100 -452.83056 -452.83056 -0.022150521 0.041400937 0.003884007 -0.11173651 -452.83056 0 470200 -452.83056 -452.83056 0.0056619731 0.0079384707 0.0096967621 -0.00064931338 -452.83056 0 470300 -452.83056 -452.83056 0.00010038687 0.0021658834 -0.0019784882 0.00011376542 -452.83056 0 470400 -452.83056 -452.83056 3.0328558e-07 2.2259556e-06 -9.462042e-07 -3.6989462e-07 -452.83056 0 470500 -452.83056 -452.83056 5.6650584e-08 4.5864221e-07 4.2612649e-07 -7.1481696e-07 -452.83056 0 470600 -452.83056 -452.83056 -1.1397086e-08 -9.7924778e-08 5.0936181e-08 1.2797338e-08 -452.83056 0 470657 -452.83056 -452.83056 3.74785e-08 1.7554603e-08 1.8543741e-08 7.6337158e-08 -452.83056 0 Loop time of 1.19136 on 1 procs for 1424 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 = -452.829663057 -452.830557683 -452.830557683 Force two-norm initial, final = 0.411562 8.66303e-11 Force max component initial, final = 0.352287 8.11554e-11 Final line search alpha, max atom move = 1 8.11554e-11 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92436 | 0.92436 | 0.92436 | 0.0 | 77.59 Neigh | 0.11076 | 0.11076 | 0.11076 | 0.0 | 9.30 Comm | 0.042072 | 0.042072 | 0.042072 | 0.0 | 3.53 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.12 Other | | 0.1125 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 267 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470657 -452.85542 -452.85542 -64.596941 -50.752705 -26.519521 -116.5186 -452.85542 0 470700 -452.85572 -452.85572 -39.399974 -59.134814 -57.308498 -1.7566091 -452.85572 0 470800 -452.85573 -452.85573 10.948994 2.0494198 18.537982 12.259579 -452.85573 0 470900 -452.85574 -452.85574 1.7902479 2.0931856 1.8729948 1.4045634 -452.85574 0 471000 -452.85574 -452.85574 0.31544856 0.18891439 0.46049614 0.29693514 -452.85574 0 471100 -452.85574 -452.85574 0.1367041 0.31509014 -0.059917465 0.15493962 -452.85574 0 471200 -452.85574 -452.85574 0.026666972 0.045735228 0.026507499 0.0077581892 -452.85574 0 471300 -452.85574 -452.85574 0.033893182 0.013781373 0.063032448 0.024865725 -452.85574 0 471400 -452.85574 -452.85574 0.0022783185 0.0033252544 0.015291701 -0.011782 -452.85574 0 471500 -452.85574 -452.85574 0.0095783435 0.01186417 0.0058520203 0.011018841 -452.85574 0 471600 -452.85574 -452.85574 0.0007030844 0.0011620162 0.00055047406 0.00039676297 -452.85574 0 471700 -452.85574 -452.85574 0.00047022126 0.00059348965 0.00033831963 0.0004788545 -452.85574 0 471708 -452.85574 -452.85574 0.00020439497 0.00023845346 0.00013632554 0.00023840591 -452.85574 0 Loop time of 0.94658 on 1 procs for 1051 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 = -452.855418503 -452.855743431 -452.855743431 Force two-norm initial, final = 0.156994 3.9635e-07 Force max component initial, final = 0.123876 2.53506e-07 Final line search alpha, max atom move = 1 2.53506e-07 Iterations, force evaluations = 1051 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73931 | 0.73931 | 0.73931 | 0.0 | 78.10 Neigh | 0.080844 | 0.080844 | 0.080844 | 0.0 | 8.54 Comm | 0.03293 | 0.03293 | 0.03293 | 0.0 | 3.48 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.12 Other | | 0.09216 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 186 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471708 -452.88132 -452.88132 -149.17282 9.3399795 -65.695066 -391.16336 -452.88132 0 471800 -452.88216 -452.88216 -2.4637135 1.8387376 -2.0370951 -7.1927829 -452.88216 0 471900 -452.88218 -452.88218 -0.5450149 -0.028908265 -0.21042927 -1.3957072 -452.88218 0 472000 -452.88218 -452.88218 -0.042485108 -0.82412431 -0.10227648 0.79894547 -452.88218 0 472100 -452.88218 -452.88218 -0.11865494 -0.12565501 -0.12014564 -0.11016418 -452.88218 0 472200 -452.88218 -452.88218 -0.0074844145 -0.016974373 -0.015933447 0.010454576 -452.88218 0 472300 -452.88218 -452.88218 -0.011134502 -0.021313609 0.0035110034 -0.015600899 -452.88218 0 472400 -452.88218 -452.88218 -0.0022432573 1.2852578e-05 -0.0064179359 -0.00032468871 -452.88218 0 472448 -452.88218 -452.88218 1.2964731e-05 0.00022896361 0.00022240779 -0.00041247722 -452.88218 0 Loop time of 0.639987 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.881317009 -452.882178852 -452.882178852 Force two-norm initial, final = 0.434133 5.75357e-07 Force max component initial, final = 0.415848 4.38551e-07 Final line search alpha, max atom move = 1 4.38551e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49635 | 0.49635 | 0.49635 | 0.0 | 77.56 Neigh | 0.059306 | 0.059306 | 0.059306 | 0.0 | 9.27 Comm | 0.022513 | 0.022513 | 0.022513 | 0.0 | 3.52 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.12 Other | | 0.06092 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 150 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472448 -452.91876 -452.91876 -422.02089 -551.41682 -175.64307 -539.00276 -452.91876 0 472500 -452.92068 -452.92068 -7.7607017 -60.616374 37.557711 -0.22344193 -452.92068 0 472600 -452.92078 -452.92078 0.703331 4.7469197 6.6899489 -9.3268756 -452.92078 0 472700 -452.92078 -452.92078 -3.8855385 -4.1203698 -4.4947575 -3.0414884 -452.92078 0 472800 -452.92079 -452.92079 -0.14249001 -1.121475 1.4525169 -0.75851193 -452.92079 0 472900 -452.92079 -452.92079 -1.5791551 -0.50847134 3.735907 -7.9649011 -452.92079 0 473000 -452.92079 -452.92079 -0.0071207458 -0.012876247 -0.06973632 0.06125033 -452.92079 0 473100 -452.92079 -452.92079 -0.0028150249 -0.00083000825 0.0055437495 -0.013158816 -452.92079 0 473200 -452.92079 -452.92079 -0.00021390107 -0.00016073459 -0.00025409274 -0.00022687589 -452.92079 0 473300 -452.92079 -452.92079 1.468733e-08 2.059111e-08 -4.3270876e-07 4.5617964e-07 -452.92079 0 473400 -452.92079 -452.92079 -8.2525871e-09 -5.1178265e-09 -9.559682e-09 -1.0080253e-08 -452.92079 0 473463 -452.92079 -452.92079 1.4959335e-08 3.4904885e-08 2.0906283e-08 -1.0933164e-08 -452.92079 0 Loop time of 0.835318 on 1 procs for 1015 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 = -452.918755362 -452.920787154 -452.920787154 Force two-norm initial, final = 0.85756 4.66586e-11 Force max component initial, final = 0.58615 3.71047e-11 Final line search alpha, max atom move = 1 3.71047e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6375 | 0.6375 | 0.6375 | 0.0 | 76.32 Neigh | 0.090425 | 0.090425 | 0.090425 | 0.0 | 10.83 Comm | 0.029847 | 0.029847 | 0.029847 | 0.0 | 3.57 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.11 Other | | 0.07644 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 235 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473463 -452.96453 -452.96453 -149.62686 -73.782318 -85.937984 -289.16029 -452.96453 0 473500 -452.9656 -452.9656 -86.682609 -70.479389 -65.810606 -123.75783 -452.9656 0 473600 -452.96571 -452.96571 -1.8630572 -1.7238806 -2.2929158 -1.5723751 -452.96571 0 473700 -452.96571 -452.96571 -0.07950358 -0.073100464 0.52352038 -0.68893066 -452.96571 0 473800 -452.96571 -452.96571 -2.8516187 -5.2505307 -7.4325665 4.128241 -452.96571 0 473900 -452.96571 -452.96571 -0.76350838 0.8407924 -1.4539452 -1.6773723 -452.96571 0 474000 -452.96571 -452.96571 -0.14139638 -0.47883658 -0.60908167 0.66372912 -452.96571 0 474100 -452.96571 -452.96571 -0.01628789 0.014554404 -0.017098209 -0.046319865 -452.96571 0 474200 -452.96571 -452.96571 -0.0098658568 -0.014190973 -0.015084842 -0.00032175592 -452.96571 0 474300 -452.96571 -452.96571 0.0053140288 0.018116471 -0.0074571454 0.0052827604 -452.96571 0 474400 -452.96571 -452.96571 0.021256154 0.021417741 0.039142233 0.0032084882 -452.96571 0 474500 -452.96571 -452.96571 0.0055017825 0.0074298619 0.014512925 -0.0054374396 -452.96571 0 474600 -452.96571 -452.96571 -3.1149281e-05 0.00011513552 -0.00014050999 -6.8073373e-05 -452.96571 0 474700 -452.96571 -452.96571 -5.1889118e-06 -1.0031702e-05 -1.5738493e-05 1.020346e-05 -452.96571 0 474800 -452.96571 -452.96571 2.4863888e-06 1.6107891e-06 4.1255713e-06 1.722806e-06 -452.96571 0 474900 -452.96571 -452.96571 5.5294437e-08 -9.4531404e-08 3.0358695e-07 -4.3172231e-08 -452.96571 0 475000 -452.96571 -452.96571 1.348808e-08 1.5239785e-08 1.131398e-08 1.3910476e-08 -452.96571 0 475025 -452.96571 -452.96571 -4.2632132e-08 -5.7537271e-08 -2.5009296e-08 -4.5349829e-08 -452.96571 0 Loop time of 1.17926 on 1 procs for 1562 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 = -452.964525053 -452.965714606 -452.965714606 Force two-norm initial, final = 0.354834 8.27105e-11 Force max component initial, final = 0.307301 6.11371e-11 Final line search alpha, max atom move = 1 6.11371e-11 Iterations, force evaluations = 1562 3124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96605 | 0.96605 | 0.96605 | 0.0 | 81.92 Neigh | 0.058843 | 0.058843 | 0.058843 | 0.0 | 4.99 Comm | 0.039315 | 0.039315 | 0.039315 | 0.0 | 3.33 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.12 Other | | 0.1134 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 153 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 : 475025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475025 -453.01292 -453.01292 -435.38139 -202.8544 -80.488806 -1022.801 -453.01292 0 475100 -453.0172 -453.0172 -194.51688 -121.25087 -203.28768 -259.0121 -453.0172 0 475200 -453.01753 -453.01753 108.45939 128.0356 128.24394 69.098625 -453.01753 0 475300 -453.01772 -453.01772 -10.779214 -5.4569724 -11.115408 -15.765261 -453.01772 0 475400 -453.01773 -453.01773 -0.83376157 -0.60965884 -0.56103775 -1.3305881 -453.01773 0 475500 -453.01773 -453.01773 -2.8950296 -3.1025199 -2.5913672 -2.9912017 -453.01773 0 475600 -453.01773 -453.01773 0.33234351 -0.34175629 0.20723471 1.1315521 -453.01773 0 475682 -453.01773 -453.01773 0.0003270818 0.012617872 -0.0015345429 -0.010102084 -453.01773 0 Loop time of 0.631005 on 1 procs for 657 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 = -453.012922921 -453.017728872 -453.017728872 Force two-norm initial, final = 1.12736 1.73876e-05 Force max component initial, final = 1.08682 1.34019e-05 Final line search alpha, max atom move = 1 1.34019e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42373 | 0.42373 | 0.42373 | 0.0 | 67.15 Neigh | 0.13046 | 0.13046 | 0.13046 | 0.0 | 20.67 Comm | 0.024876 | 0.024876 | 0.024876 | 0.0 | 3.94 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.10 Other | | 0.0512 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 333 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475682 -453.07343 -453.07343 -224.12859 -8.3236116 -44.231836 -619.83031 -453.07343 0 475700 -453.07495 -453.07495 -100.74493 -55.518972 -111.601 -135.11481 -453.07495 0 475800 -453.07528 -453.07528 -3.6828339 -3.9356753 -4.1233221 -2.9895042 -453.07528 0 475900 -453.0753 -453.0753 3.611356 1.5810349 8.3301012 0.92293178 -453.0753 0 476000 -453.07531 -453.07531 -16.928724 -14.33707 -16.86083 -19.588271 -453.07531 0 476100 -453.07531 -453.07531 2.3142247 1.7615822 2.9511418 2.22995 -453.07531 0 476200 -453.07531 -453.07531 -0.02253474 -0.13402205 0.052973267 0.013444566 -453.07531 0 476300 -453.07531 -453.07531 -5.773672 -4.1241236 -11.721278 -1.4756143 -453.07531 0 476400 -453.07531 -453.07531 0.00012926661 -0.00041277525 0.001160766 -0.0003601909 -453.07531 0 476500 -453.07531 -453.07531 0.0014813406 0.0023496068 -0.00010811054 0.0022025256 -453.07531 0 476600 -453.07531 -453.07531 -6.5186318e-06 -0.00040413922 0.00022997827 0.00015460506 -453.07531 0 476700 -453.07531 -453.07531 -4.5199974e-05 -3.136973e-05 -6.0326847e-05 -4.3903347e-05 -453.07531 0 476776 -453.07531 -453.07531 3.178589e-07 -9.1504958e-07 -2.3492978e-06 4.2179241e-06 -453.07531 0 Loop time of 0.929934 on 1 procs for 1094 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.073428856 -453.075312343 -453.075312343 Force two-norm initial, final = 0.675624 5.24397e-09 Force max component initial, final = 0.658415 4.48164e-09 Final line search alpha, max atom move = 1 4.48164e-09 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69071 | 0.69071 | 0.69071 | 0.0 | 74.28 Neigh | 0.12233 | 0.12233 | 0.12233 | 0.0 | 13.15 Comm | 0.033809 | 0.033809 | 0.033809 | 0.0 | 3.64 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.11 Other | | 0.08189 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 312 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476776 -453.12404 -453.12404 -27.176667 140.16848 23.393345 -245.09182 -453.12404 0 476800 -453.12453 -453.12453 -122.46498 -110.02512 -120.24333 -137.12648 -453.12453 0 476900 -453.12458 -453.12458 2.8548358 9.3900341 -7.3235746 6.4980479 -453.12458 0 477000 -453.12459 -453.12459 -4.193757 -4.1518945 -3.9850405 -4.4443361 -453.12459 0 477100 -453.12459 -453.12459 -0.13982876 -0.80336262 -0.084806249 0.4686826 -453.12459 0 477194 -453.12459 -453.12459 0.0094798373 0.0026475116 -0.0030789875 0.028870988 -453.12459 0 Loop time of 0.370129 on 1 procs for 418 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 = -453.12404014 -453.124589148 -453.124589148 Force two-norm initial, final = 0.313814 5.95554e-05 Force max component initial, final = 0.260311 3.06691e-05 Final line search alpha, max atom move = 1 3.06691e-05 Iterations, force evaluations = 418 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2642 | 0.2642 | 0.2642 | 0.0 | 71.38 Neigh | 0.060022 | 0.060022 | 0.060022 | 0.0 | 16.22 Comm | 0.014122 | 0.014122 | 0.014122 | 0.0 | 3.82 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.10 Other | | 0.03136 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 150 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477194 -453.16036 -453.16036 226.49192 316.9682 158.75006 203.75749 -453.16036 0 477200 -453.16042 -453.16042 -93.236897 14.063613 -134.5703 -159.20401 -453.16042 0 477300 -453.16049 -453.16049 1.1872466 -0.26704714 -0.38355243 4.2123393 -453.16049 0 477400 -453.1605 -453.1605 5.5236599 8.8688607 4.1074681 3.594651 -453.1605 0 477500 -453.16051 -453.16051 3.5801854 2.6869289 3.0159982 5.0376291 -453.16051 0 477600 -453.16051 -453.16051 0.6058741 0.6812203 0.56325662 0.57314538 -453.16051 0 477700 -453.16051 -453.16051 -0.077379471 0.14554105 -0.22828564 -0.14939382 -453.16051 0 477800 -453.16051 -453.16051 0.037302362 0.022896605 0.036074798 0.052935682 -453.16051 0 477839 -453.16051 -453.16051 -0.010212596 -0.010208619 -0.0062317378 -0.014197432 -453.16051 0 Loop time of 0.543524 on 1 procs for 645 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 = -453.160361697 -453.160507879 -453.160507879 Force two-norm initial, final = 0.435498 2.04648e-05 Force max component initial, final = 0.33664 1.50797e-05 Final line search alpha, max atom move = 1 1.50797e-05 Iterations, force evaluations = 645 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40605 | 0.40605 | 0.40605 | 0.0 | 74.71 Neigh | 0.069413 | 0.069413 | 0.069413 | 0.0 | 12.77 Comm | 0.019631 | 0.019631 | 0.019631 | 0.0 | 3.61 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.11 Other | | 0.04774 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 166 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 : 477839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477839 -453.18783 -453.18783 656.18726 692.16349 346.63334 929.76495 -453.18783 0 477900 -453.18971 -453.18971 -15.816879 -11.567169 -8.6766358 -27.206831 -453.18971 0 478000 -453.18989 -453.18989 -4.9061256 -3.9375143 -3.1606538 -7.6202087 -453.18989 0 478100 -453.1899 -453.1899 -2.1760586 -0.29793551 -0.11179702 -6.1184433 -453.1899 0 478200 -453.1899 -453.1899 -10.235648 -12.942209 -15.331765 -2.4329701 -453.1899 0 478300 -453.1899 -453.1899 0.7915331 0.087498386 -0.48023433 2.7673353 -453.1899 0 478400 -453.18991 -453.18991 1.6633555 4.2478545 2.7139162 -1.9717043 -453.18991 0 478500 -453.18991 -453.18991 0.76319556 1.0380022 0.053497989 1.1980865 -453.18991 0 478600 -453.18991 -453.18991 -0.090078575 -0.2034878 -0.062153379 -0.0045945468 -453.18991 0 478700 -453.18991 -453.18991 0.010195757 0.0025732319 0.0011330863 0.026880953 -453.18991 0 478800 -453.18991 -453.18991 0.04001526 0.043232868 0.034274856 0.042538056 -453.18991 0 478900 -453.18991 -453.18991 -0.0012355272 -0.00085667717 -0.0022038243 -0.00064608003 -453.18991 0 478981 -453.18991 -453.18991 7.9424829e-06 0.00020698811 -0.00014270502 -4.0455644e-05 -453.18991 0 Loop time of 0.939519 on 1 procs for 1142 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 = -453.187828475 -453.18990653 -453.18990653 Force two-norm initial, final = 1.29064 2.92571e-07 Force max component initial, final = 0.987587 2.19882e-07 Final line search alpha, max atom move = 1 2.19882e-07 Iterations, force evaluations = 1142 2291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71229 | 0.71229 | 0.71229 | 0.0 | 75.81 Neigh | 0.10919 | 0.10919 | 0.10919 | 0.0 | 11.62 Comm | 0.033443 | 0.033443 | 0.033443 | 0.0 | 3.56 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.11 Other | | 0.08338 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 292 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478981 -453.19815 -453.19815 233.93824 152.72448 216.71309 332.37714 -453.19815 0 479000 -453.19856 -453.19856 95.127859 32.117632 129.52566 123.74029 -453.19856 0 479100 -453.19862 -453.19862 -4.1996426 -7.7161499 -8.2623572 3.3795794 -453.19862 0 479200 -453.19863 -453.19863 -1.9414282 -1.6796803 -3.0855704 -1.059034 -453.19863 0 479300 -453.19863 -453.19863 -0.40161688 0.078720365 0.20531032 -1.4888813 -453.19863 0 479400 -453.19863 -453.19863 -0.022126543 -0.47715378 -0.4743236 0.88509775 -453.19863 0 479500 -453.19863 -453.19863 -0.044640847 -0.011954834 -0.049786478 -0.072181228 -453.19863 0 479600 -453.19863 -453.19863 -0.076066906 -0.07388445 -0.11926357 -0.035052704 -453.19863 0 479700 -453.19863 -453.19863 0.00070729179 0.0058184591 0.0029647985 -0.0066613823 -453.19863 0 479800 -453.19863 -453.19863 0.00028339473 0.00027407599 0.00021992707 0.00035618114 -453.19863 0 479884 -453.19863 -453.19863 -3.1319042e-07 -6.635837e-08 -4.2329481e-07 -4.4991809e-07 -453.19863 0 Loop time of 0.803441 on 1 procs for 903 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 = -453.198150085 -453.198633971 -453.198633971 Force two-norm initial, final = 0.457019 1.07472e-09 Force max component initial, final = 0.353147 4.78053e-10 Final line search alpha, max atom move = 1 4.78053e-10 Iterations, force evaluations = 903 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60994 | 0.60994 | 0.60994 | 0.0 | 75.92 Neigh | 0.089052 | 0.089052 | 0.089052 | 0.0 | 11.08 Comm | 0.028544 | 0.028544 | 0.028544 | 0.0 | 3.55 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.12 Other | | 0.07483 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 220 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479884 -453.17812 -453.17812 -193.04914 -38.343919 -179.4486 -361.35489 -453.17812 0 479900 -453.17843 -453.17843 -42.01312 -36.776302 -46.241604 -43.021453 -453.17843 0 480000 -453.17865 -453.17865 -36.637399 -57.725423 -15.915706 -36.271068 -453.17865 0 480100 -453.1787 -453.1787 -22.922552 -29.626501 -30.394125 -8.7470307 -453.1787 0 480200 -453.17872 -453.17872 3.796206 3.9267627 4.578231 2.8836242 -453.17872 0 480300 -453.17873 -453.17873 -2.2579052 -2.7603212 -2.1167137 -1.8966806 -453.17873 0 480400 -453.17873 -453.17873 0.0060289539 -0.084861768 -0.035116768 0.1380654 -453.17873 0 480500 -453.17873 -453.17873 -0.0035204152 -0.007912752 0.0010590009 -0.0037074944 -453.17873 0 480600 -453.17873 -453.17873 -0.00028516824 -0.00029742696 -0.00028642373 -0.00027165404 -453.17873 0 480700 -453.17873 -453.17873 -3.2526474e-06 -4.4782524e-06 -1.6344911e-06 -3.6451987e-06 -453.17873 0 480735 -453.17873 -453.17873 1.3929971e-07 1.8477529e-07 9.7719661e-08 1.3540417e-07 -453.17873 0 Loop time of 0.780743 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.178118641 -453.178725548 -453.178725548 Force two-norm initial, final = 0.434915 2.78121e-10 Force max component initial, final = 0.383974 1.96285e-10 Final line search alpha, max atom move = 1 1.96285e-10 Iterations, force evaluations = 851 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56562 | 0.56562 | 0.56562 | 0.0 | 72.45 Neigh | 0.11572 | 0.11572 | 0.11572 | 0.0 | 14.82 Comm | 0.02921 | 0.02921 | 0.02921 | 0.0 | 3.74 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.11 Other | | 0.06918 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 291 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480735 -453.13861 -453.13861 -55.950839 -36.395944 -6.6864797 -124.77009 -453.13861 0 480800 -453.139 -453.139 -1.8576584 -1.8291095 -1.9981618 -1.7457038 -453.139 0 480900 -453.13901 -453.13901 0.057129969 2.5373336 1.2689116 -3.6348553 -453.13901 0 481000 -453.13901 -453.13901 1.4243161 1.2684975 1.7953368 1.2091141 -453.13901 0 481100 -453.13901 -453.13901 0.035544039 0.16415286 0.79442627 -0.85194702 -453.13901 0 481200 -453.13901 -453.13901 -0.045955106 -0.031702552 -0.062847993 -0.043314772 -453.13901 0 481300 -453.13901 -453.13901 -0.008141964 -0.044737525 0.018531293 0.0017803398 -453.13901 0 481307 -453.13901 -453.13901 0.002676761 -0.0028786605 -0.00088420588 0.011793149 -453.13901 0 Loop time of 0.476532 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.138613711 -453.139006868 -453.139006868 Force two-norm initial, final = 0.168042 2.06487e-05 Force max component initial, final = 0.132563 1.25304e-05 Final line search alpha, max atom move = 1 1.25304e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38365 | 0.38365 | 0.38365 | 0.0 | 80.51 Neigh | 0.02903 | 0.02903 | 0.02903 | 0.0 | 6.09 Comm | 0.016286 | 0.016286 | 0.016286 | 0.0 | 3.42 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.13 Other | | 0.04686 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 70 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 : 481307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481307 -453.07823 -453.07823 109.29458 -15.815892 72.638333 271.0613 -453.07823 0 481400 -453.07932 -453.07932 -9.5819309 -6.4930529 -4.9490343 -17.303705 -453.07932 0 481500 -453.07934 -453.07934 -0.084632111 3.2452053 -1.1318747 -2.3672269 -453.07934 0 481600 -453.07934 -453.07934 0.084475947 0.27556197 0.0023672491 -0.024501381 -453.07934 0 481700 -453.07934 -453.07934 0.50724388 0.53380317 0.44186042 0.54606807 -453.07934 0 481800 -453.07934 -453.07934 0.03452534 0.0072640241 0.080470475 0.015841522 -453.07934 0 481900 -453.07934 -453.07934 0.12976677 0.0012174857 0.42479317 -0.036710356 -453.07934 0 482000 -453.07934 -453.07934 0.041857496 0.064856891 0.032500852 0.028214744 -453.07934 0 482100 -453.07934 -453.07934 -0.033432926 -0.027864602 -0.023117693 -0.049316482 -453.07934 0 482200 -453.07934 -453.07934 -0.015031385 -0.018285012 -0.017858111 -0.0089510309 -453.07934 0 482300 -453.07934 -453.07934 -0.0072315897 -0.0042839815 -0.0068452236 -0.010565564 -453.07934 0 482400 -453.07934 -453.07934 0.00014815665 0.0011922693 -0.00088436906 0.0001365697 -453.07934 0 482500 -453.07934 -453.07934 0.00010172073 -1.4031323e-06 0.00018338232 0.00012318299 -453.07934 0 482600 -453.07934 -453.07934 1.8788434e-06 1.3897021e-06 5.6794113e-06 -1.4325833e-06 -453.07934 0 482700 -453.07934 -453.07934 4.32697e-06 5.2388956e-06 3.6565707e-06 4.0854438e-06 -453.07934 0 482755 -453.07934 -453.07934 1.0539722e-08 1.3599774e-08 1.6908604e-08 1.1107887e-09 -453.07934 0 Loop time of 1.17944 on 1 procs for 1448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.078227162 -453.079342771 -453.079342771 Force two-norm initial, final = 0.333149 3.51949e-11 Force max component initial, final = 0.287985 1.79651e-11 Final line search alpha, max atom move = 1 1.79651e-11 Iterations, force evaluations = 1448 2921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93814 | 0.93814 | 0.93814 | 0.0 | 79.54 Neigh | 0.087664 | 0.087664 | 0.087664 | 0.0 | 7.43 Comm | 0.040349 | 0.040349 | 0.040349 | 0.0 | 3.42 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.02 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.12 Other | | 0.1116 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 222 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482755 -453.00204 -453.00204 182.89941 -22.962251 96.938921 474.72157 -453.00204 0 482800 -453.00395 -453.00395 3.0096154 -11.943508 -11.493462 32.465816 -453.00395 0 482900 -453.00406 -453.00406 -0.80748135 -1.5479751 -3.5578798 2.6834109 -453.00406 0 483000 -453.00407 -453.00407 -0.31997308 -0.62465493 -0.46781288 0.13254856 -453.00407 0 483100 -453.00407 -453.00407 0.10043364 0.089757338 0.12237894 0.089164633 -453.00407 0 483200 -453.00407 -453.00407 -0.13449665 -0.1309353 -0.18043929 -0.092115378 -453.00407 0 483300 -453.00407 -453.00407 -0.067661348 -0.0054131513 -0.060626647 -0.13694425 -453.00407 0 483400 -453.00407 -453.00407 -0.041968864 -0.038073354 -0.00043764203 -0.087395595 -453.00407 0 483496 -453.00407 -453.00407 -0.041781627 -0.034259355 -0.035103141 -0.055982385 -453.00407 0 Loop time of 0.677013 on 1 procs for 741 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.002039165 -453.004068695 -453.004068695 Force two-norm initial, final = 0.546836 9.56483e-05 Force max component initial, final = 0.504395 5.9473e-05 Final line search alpha, max atom move = 1 5.9473e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49622 | 0.49622 | 0.49622 | 0.0 | 73.30 Neigh | 0.094372 | 0.094372 | 0.094372 | 0.0 | 13.94 Comm | 0.025127 | 0.025127 | 0.025127 | 0.0 | 3.71 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.11 Other | | 0.06043 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 240 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483496 -452.92214 -452.92214 22.098642 -224.72147 -175.19904 466.21644 -452.92214 0 483500 -452.92237 -452.92237 -346.10487 -433.10646 -478.4764 -126.73176 -452.92237 0 483600 -452.92374 -452.92374 -4.0616276 -3.8132049 -1.5987832 -6.7728948 -452.92374 0 483700 -452.92376 -452.92376 -6.1978877 -15.702781 -12.904496 10.013614 -452.92376 0 483800 -452.92376 -452.92376 -2.4826374 -2.5125834 -2.0080459 -2.927283 -452.92376 0 483900 -452.92377 -452.92377 2.0314441 3.7161366 -0.67026666 3.0484623 -452.92377 0 484000 -452.92377 -452.92377 -0.013444145 -0.093605107 0.0068974307 0.04637524 -452.92377 0 484100 -452.92377 -452.92377 -0.0012771246 -0.00036047592 -0.001364175 -0.0021067228 -452.92377 0 484184 -452.92377 -452.92377 -0.00057305623 -0.0011194289 -0.00017871538 -0.00042102443 -452.92377 0 Loop time of 0.603248 on 1 procs for 688 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 = -452.922143104 -452.923765364 -452.923765364 Force two-norm initial, final = 0.602209 1.93573e-06 Force max component initial, final = 0.495422 1.18985e-06 Final line search alpha, max atom move = 1 1.18985e-06 Iterations, force evaluations = 688 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43329 | 0.43329 | 0.43329 | 0.0 | 71.83 Neigh | 0.095418 | 0.095418 | 0.095418 | 0.0 | 15.82 Comm | 0.022466 | 0.022466 | 0.022466 | 0.0 | 3.72 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.10 Other | | 0.05134 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 245 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484184 -452.8436 -452.8436 234.31244 22.423564 42.151275 638.36249 -452.8436 0 484200 -452.84573 -452.84573 -14.191689 -52.605889 -41.716073 51.746894 -452.84573 0 484300 -452.84606 -452.84606 -22.930738 -20.548134 -17.912654 -30.331427 -452.84606 0 484400 -452.84613 -452.84613 -1.1151292 -2.7108045 -0.39300856 -0.24157447 -452.84613 0 484500 -452.84613 -452.84613 1.9210274 5.5033568 -3.0411908 3.3009163 -452.84613 0 484600 -452.84613 -452.84613 0.11251358 0.096328833 0.094510764 0.14670115 -452.84613 0 484700 -452.84613 -452.84613 0.032788214 0.1570741 0.014253906 -0.072963359 -452.84613 0 484800 -452.84613 -452.84613 0.008474564 0.010583589 0.0060837596 0.0087563435 -452.84613 0 484900 -452.84613 -452.84613 -0.0013328128 0.00022637647 -0.0021718928 -0.0020529221 -452.84613 0 485000 -452.84613 -452.84613 -7.3781028e-06 -0.00044194559 0.00044820537 -2.8394094e-05 -452.84613 0 485100 -452.84613 -452.84613 -3.4141818e-06 -4.822281e-06 -2.152418e-06 -3.2678462e-06 -452.84613 0 485200 -452.84613 -452.84613 -4.7936876e-08 -7.0962455e-08 -3.4173888e-07 2.688907e-07 -452.84613 0 485245 -452.84613 -452.84613 6.9020119e-09 7.0826216e-09 5.0474798e-09 8.5759342e-09 -452.84613 0 Loop time of 0.867675 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.843604673 -452.846129197 -452.846129197 Force two-norm initial, final = 0.708462 1.40379e-11 Force max component initial, final = 0.678378 9.11156e-12 Final line search alpha, max atom move = 1 9.11156e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65546 | 0.65546 | 0.65546 | 0.0 | 75.54 Neigh | 0.10366 | 0.10366 | 0.10366 | 0.0 | 11.95 Comm | 0.031332 | 0.031332 | 0.031332 | 0.0 | 3.61 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.10 Other | | 0.07611 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 260 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485245 -452.77666 -452.77666 534.04103 533.13689 235.98775 832.99845 -452.77666 0 485300 -452.78068 -452.78068 -3.5217193 7.0528277 -6.6689016 -10.949084 -452.78068 0 485400 -452.7809 -452.7809 3.557315 -2.1991091 19.643654 -6.7726003 -452.7809 0 485500 -452.78091 -452.78091 1.3012513 0.16466065 1.7523967 1.9866966 -452.78091 0 485600 -452.78091 -452.78091 -0.0010102992 -0.022723481 -0.10091638 0.12060897 -452.78091 0 485700 -452.78091 -452.78091 -0.023255753 -0.26487976 0.024672361 0.17044014 -452.78091 0 485800 -452.78091 -452.78091 0.00069373036 -0.0022536014 0.00045891328 0.0038758791 -452.78091 0 485900 -452.78091 -452.78091 0.0012008098 0.00033047964 0.001392694 0.0018792559 -452.78091 0 485944 -452.78091 -452.78091 9.8498764e-06 4.1127179e-05 -8.4555453e-05 7.2977903e-05 -452.78091 0 Loop time of 0.583719 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.776664988 -452.78091104 -452.78091104 Force two-norm initial, final = 1.10731 1.2721e-07 Force max component initial, final = 0.885347 8.99199e-08 Final line search alpha, max atom move = 1 8.99199e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43934 | 0.43934 | 0.43934 | 0.0 | 75.26 Neigh | 0.070661 | 0.070661 | 0.070661 | 0.0 | 12.11 Comm | 0.020957 | 0.020957 | 0.020957 | 0.0 | 3.59 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.11 Other | | 0.05203 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 185 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485944 -452.72575 -452.72575 140.97754 -233.29087 51.985697 604.23779 -452.72575 0 486000 -452.72753 -452.72753 -13.080561 -11.577596 -10.951478 -16.712608 -452.72753 0 486100 -452.72766 -452.72766 -20.01094 -17.518018 -20.891015 -21.623785 -452.72766 0 486200 -452.72766 -452.72766 6.0960311 9.3830894 5.4111113 3.4938925 -452.72766 0 486300 -452.72766 -452.72766 -1.447414 -2.0480533 -3.4319683 1.1377796 -452.72766 0 486400 -452.72767 -452.72767 -0.47050025 -0.52991197 -1.0500433 0.1684545 -452.72767 0 486500 -452.72767 -452.72767 0.96543571 1.983039 0.71451903 0.19874911 -452.72767 0 486600 -452.72767 -452.72767 0.000289736 0.0051944994 0.0077142868 -0.012039578 -452.72767 0 486700 -452.72767 -452.72767 0.0033387955 0.0060679531 -0.00063610816 0.0045845416 -452.72767 0 486800 -452.72767 -452.72767 0.00013713931 0.00036546676 -0.0020971761 0.0021431273 -452.72767 0 486900 -452.72767 -452.72767 2.7422085e-05 -4.307365e-07 -0.00025406868 0.00033676567 -452.72767 0 487000 -452.72767 -452.72767 -1.3621728e-05 -1.3781637e-05 -1.1410894e-05 -1.5672652e-05 -452.72767 0 487100 -452.72767 -452.72767 -2.7059637e-07 5.2343001e-07 -1.0254247e-06 -3.0979446e-07 -452.72767 0 487182 -452.72767 -452.72767 1.5585961e-08 9.7030996e-09 1.6174328e-08 2.0880455e-08 -452.72767 0 Loop time of 0.986898 on 1 procs for 1238 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 = -452.725749694 -452.727666257 -452.727666257 Force two-norm initial, final = 0.705796 4.07405e-11 Force max component initial, final = 0.642438 2.21927e-11 Final line search alpha, max atom move = 1 2.21927e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77028 | 0.77028 | 0.77028 | 0.0 | 78.05 Neigh | 0.091159 | 0.091159 | 0.091159 | 0.0 | 9.24 Comm | 0.034245 | 0.034245 | 0.034245 | 0.0 | 3.47 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.11 Other | | 0.08989 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 235 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487182 -452.68128 -452.68128 335.85037 53.447555 154.69077 799.41278 -452.68128 0 487200 -452.68358 -452.68358 7.3479315 181.00355 -301.25125 142.29149 -452.68358 0 487300 -452.68498 -452.68498 -33.048107 -76.664666 -19.652742 -2.8269148 -452.68498 0 487400 -452.68503 -452.68503 -2.6161816 -9.5680338 -3.0050434 4.7245325 -452.68503 0 487500 -452.68503 -452.68503 4.2814026 3.871546 6.8192278 2.153434 -452.68503 0 487600 -452.68504 -452.68504 -7.9878876 -9.2145576 -15.851899 1.1027941 -452.68504 0 487700 -452.68504 -452.68504 -10.34993 -15.608887 -6.0162395 -9.4246647 -452.68504 0 487800 -452.68504 -452.68504 0.97292077 0.38062247 1.4260025 1.1121374 -452.68504 0 487900 -452.68504 -452.68504 -3.9575875 -4.9704732 -3.0431119 -3.8591774 -452.68504 0 488000 -452.68504 -452.68504 0.03555079 -0.3754982 -0.02190253 0.5040531 -452.68504 0 488073 -452.68504 -452.68504 0.0053536132 0.0041250402 0.0043839203 0.0075518791 -452.68504 0 Loop time of 0.773675 on 1 procs for 891 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 = -452.681275027 -452.685040751 -452.685040751 Force two-norm initial, final = 0.882549 1.24844e-05 Force max component initial, final = 0.850066 8.02735e-06 Final line search alpha, max atom move = 1 8.02735e-06 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55088 | 0.55088 | 0.55088 | 0.0 | 71.20 Neigh | 0.12811 | 0.12811 | 0.12811 | 0.0 | 16.56 Comm | 0.02923 | 0.02923 | 0.02923 | 0.0 | 3.78 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.06446 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 328 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488073 -452.65164 -452.65164 166.66195 66.442662 61.361108 372.18208 -452.65164 0 488100 -452.65329 -452.65329 -89.59421 -104.50803 -63.800208 -100.47439 -452.65329 0 488200 -452.65354 -452.65354 -4.9507522 -10.823494 -11.347033 7.3182706 -452.65354 0 488300 -452.65358 -452.65358 -6.1987213 -8.018212 -8.0848774 -2.4930744 -452.65358 0 488400 -452.6536 -452.6536 -0.50107346 3.8893658 5.235918 -10.628504 -452.6536 0 488500 -452.65362 -452.65362 -1.8561992 -3.9570749 -5.4215338 3.810011 -452.65362 0 488600 -452.65362 -452.65362 11.933927 -0.91114976 12.351169 24.361762 -452.65362 0 488700 -452.65365 -452.65365 -2.2842157 -3.3595735 -0.94850675 -2.5445669 -452.65365 0 488800 -452.65365 -452.65365 8.0555159 12.09041 12.10849 -0.032351861 -452.65365 0 488900 -452.65366 -452.65366 0.46123969 0.059776732 0.21481443 1.1091279 -452.65366 0 489000 -452.65366 -452.65366 -0.94680433 1.0489923 -2.7588261 -1.1305792 -452.65366 0 489100 -452.65367 -452.65367 -0.017333969 -0.0036903538 -0.0029856588 -0.045325895 -452.65367 0 489200 -452.65367 -452.65367 -0.0013821398 -0.00081050546 -0.0013185859 -0.0020173281 -452.65367 0 489300 -452.65367 -452.65367 -3.8957067e-06 -6.3333172e-05 5.0064269e-05 1.5817831e-06 -452.65367 0 489400 -452.65367 -452.65367 0.00034521117 0.00027850515 0.00029963781 0.00045749055 -452.65367 0 489500 -452.65367 -452.65367 -8.5162896e-05 -9.2616158e-05 -9.2006611e-05 -7.0865918e-05 -452.65367 0 489600 -452.65367 -452.65367 6.1606174e-08 1.1918007e-08 6.9797688e-08 1.0310283e-07 -452.65367 0 489700 -452.65367 -452.65367 4.8046775e-08 9.8041732e-08 4.3384982e-08 2.7136111e-09 -452.65367 0 489800 -452.65367 -452.65367 1.3758964e-07 1.6051605e-07 1.3562463e-07 1.1662823e-07 -452.65367 0 489849 -452.65367 -452.65367 7.575929e-09 -1.4961496e-09 3.1656081e-08 -7.4321441e-09 -452.65367 0 Loop time of 1.67952 on 1 procs for 1776 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 = -452.651641423 -452.653666621 -452.653666621 Force two-norm initial, final = 0.424574 3.82053e-11 Force max component initial, final = 0.395892 3.36778e-11 Final line search alpha, max atom move = 1 3.36778e-11 Iterations, force evaluations = 1776 3552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1851 | 1.1851 | 1.1851 | 0.0 | 70.56 Neigh | 0.28703 | 0.28703 | 0.28703 | 0.0 | 17.09 Comm | 0.061913 | 0.061913 | 0.061913 | 0.0 | 3.69 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.02 Modify | 0.0016546 | 0.0016546 | 0.0016546 | 0.0 | 0.10 Other | | 0.1435 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 704 Dangerous builds = 540 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489849 -452.62952 -452.62952 126.77709 218.80035 11.681965 149.84894 -452.62952 0 489900 -452.62981 -452.62981 2.5857438 5.9127514 -12.70224 14.54672 -452.62981 0 490000 -452.62982 -452.62982 -3.4770129 -1.061651 -7.96744 -1.4019477 -452.62982 0 490100 -452.62982 -452.62982 -0.39707108 -0.52458373 -0.19527237 -0.47135713 -452.62982 0 490200 -452.62982 -452.62982 0.082841308 0.065330177 0.05879641 0.12439734 -452.62982 0 490300 -452.62982 -452.62982 0.055877434 0.046814001 0.050603964 0.070214337 -452.62982 0 490400 -452.62982 -452.62982 0.023182722 0.11476019 0.026689234 -0.071901262 -452.62982 0 490500 -452.62982 -452.62982 -0.0093895399 -0.0060413419 -0.016333824 -0.0057934535 -452.62982 0 490600 -452.62982 -452.62982 -7.5017567e-06 0.0092370093 0.0031534315 -0.012412946 -452.62982 0 490700 -452.62982 -452.62982 5.1123767e-05 5.5997198e-05 1.8722718e-05 7.8651384e-05 -452.62982 0 490800 -452.62982 -452.62982 -2.4794408e-06 -2.3841235e-06 -2.169607e-06 -2.8845918e-06 -452.62982 0 490900 -452.62982 -452.62982 -2.7426865e-07 -3.5652213e-07 2.9786382e-07 -7.6414764e-07 -452.62982 0 491000 -452.62982 -452.62982 1.4941404e-08 1.6814619e-08 -2.0595498e-09 3.0069142e-08 -452.62982 0 491100 -452.62982 -452.62982 2.0050759e-08 2.4322272e-08 2.5318108e-08 1.0511898e-08 -452.62982 0 491153 -452.62982 -452.62982 5.6633706e-09 1.0226487e-08 6.5627539e-09 2.0087028e-10 -452.62982 0 Loop time of 1.0738 on 1 procs for 1304 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 = -452.629520924 -452.629824505 -452.629824505 Force two-norm initial, final = 0.291111 1.41088e-11 Force max component initial, final = 0.232762 1.08782e-11 Final line search alpha, max atom move = 1 1.08782e-11 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89279 | 0.89279 | 0.89279 | 0.0 | 83.14 Neigh | 0.040167 | 0.040167 | 0.040167 | 0.0 | 3.74 Comm | 0.041955 | 0.041955 | 0.041955 | 0.0 | 3.91 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.11 Other | | 0.09747 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 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 : 491153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491153 -452.62299 -452.62299 319.21743 657.51754 24.42975 275.70499 -452.62299 0 491200 -452.62348 -452.62348 2.2062355 0.76276654 0.76436818 5.0915717 -452.62348 0 491300 -452.6235 -452.6235 -2.6921158 -4.515607 -2.9126371 -0.64810343 -452.6235 0 491400 -452.6235 -452.6235 0.36995854 0.66499087 0.44743351 -0.0025487589 -452.6235 0 491500 -452.6235 -452.6235 1.8189621 2.859205 0.74342011 1.8542611 -452.6235 0 491600 -452.6235 -452.6235 -1.3339905 -2.4073366 -0.1812019 -1.4134331 -452.6235 0 491700 -452.6235 -452.6235 -0.0022256873 -0.0024467193 -0.001287365 -0.0029429775 -452.6235 0 491706 -452.6235 -452.6235 -0.00046156812 -1.5573204e-05 0.00079696143 -0.0021660926 -452.6235 0 Loop time of 0.443852 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.622992829 -452.623496723 -452.623496723 Force two-norm initial, final = 0.763615 3.54396e-06 Force max component initial, final = 0.699527 2.30479e-06 Final line search alpha, max atom move = 1 2.30479e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34106 | 0.34106 | 0.34106 | 0.0 | 76.84 Neigh | 0.046485 | 0.046485 | 0.046485 | 0.0 | 10.47 Comm | 0.015508 | 0.015508 | 0.015508 | 0.0 | 3.49 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.11 Other | | 0.04022 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 112 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 : 491706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491706 -452.62371 -452.62371 30.255805 95.542526 -11.68662 6.9115106 -452.62371 0 491800 -452.62373 -452.62373 1.1415499 0.8003807 1.131521 1.4927481 -452.62373 0 491900 -452.62373 -452.62373 -0.13960599 0.070518169 0.10022249 -0.58955863 -452.62373 0 492000 -452.62373 -452.62373 -0.0081105332 -0.0089735372 -0.062425186 0.047067124 -452.62373 0 492100 -452.62373 -452.62373 0.010263174 0.00098440927 0.025467661 0.004337453 -452.62373 0 492200 -452.62373 -452.62373 0.0041119164 0.0015082445 0.003305085 0.0075224198 -452.62373 0 492260 -452.62373 -452.62373 0.020937782 -0.027633347 0.046269271 0.044177423 -452.62373 0 Loop time of 0.418256 on 1 procs for 554 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 = -452.623707777 -452.62372632 -452.62372632 Force two-norm initial, final = 0.103666 7.52751e-05 Force max component initial, final = 0.101661 4.92352e-05 Final line search alpha, max atom move = 1 4.92352e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35202 | 0.35202 | 0.35202 | 0.0 | 84.16 Neigh | 0.010101 | 0.010101 | 0.010101 | 0.0 | 2.42 Comm | 0.013539 | 0.013539 | 0.013539 | 0.0 | 3.24 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.13 Other | | 0.04198 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 492260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492260 -452.63743 -452.63743 -351.80332 -686.04593 -46.792533 -322.5715 -452.63743 0 492300 -452.63818 -452.63818 5.410508 7.331537 7.7337312 1.1662557 -452.63818 0 492400 -452.63821 -452.63821 -0.93103959 -0.097295617 -0.30920795 -2.3866152 -452.63821 0 492500 -452.63821 -452.63821 1.0954553 1.0910557 0.8382896 1.3570205 -452.63821 0 492600 -452.63821 -452.63821 -0.096989245 -0.10252706 -0.023738603 -0.16470207 -452.63821 0 492697 -452.63821 -452.63821 -0.035317557 -0.087673571 0.022456711 -0.040735812 -452.63821 0 Loop time of 0.359636 on 1 procs for 437 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 = -452.637425949 -452.638214083 -452.638214083 Force two-norm initial, final = 0.814022 0.000115735 Force max component initial, final = 0.729989 9.33146e-05 Final line search alpha, max atom move = 1 9.33146e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26745 | 0.26745 | 0.26745 | 0.0 | 74.37 Neigh | 0.047622 | 0.047622 | 0.047622 | 0.0 | 13.24 Comm | 0.013047 | 0.013047 | 0.013047 | 0.0 | 3.63 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.11 Other | | 0.03106 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 122 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 : 492697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492697 -452.66581 -452.66581 -144.32628 -110.24015 -56.232383 -266.5063 -452.66581 0 492700 -452.66584 -452.66584 -225.99753 -221.09524 -259.46593 -197.43141 -452.66584 0 492800 -452.66623 -452.66623 12.011889 10.106365 12.197236 13.732066 -452.66623 0 492900 -452.66623 -452.66623 -0.055408557 0.048807984 0.079561053 -0.29459471 -452.66623 0 493000 -452.66623 -452.66623 -0.0059195937 0.090279862 0.052372654 -0.1604113 -452.66623 0 493100 -452.66623 -452.66623 0.0010539613 -0.0049157348 0.010681701 -0.002604083 -452.66623 0 493200 -452.66623 -452.66623 0.0020424422 0.0025923344 -0.0020042256 0.0055392176 -452.66623 0 493300 -452.66623 -452.66623 0.01197524 0.010296821 0.01132158 0.014307319 -452.66623 0 493400 -452.66623 -452.66623 0.00020604225 0.00093975236 0.00072588778 -0.0010475134 -452.66623 0 493500 -452.66623 -452.66623 -2.8460923e-07 3.4047597e-05 -6.472242e-05 2.9820996e-05 -452.66623 0 493600 -452.66623 -452.66623 -5.7579522e-07 -2.8856317e-07 -3.4470456e-07 -1.0941179e-06 -452.66623 0 493700 -452.66623 -452.66623 -4.2769954e-09 -8.5777845e-09 3.1049458e-08 -3.5302659e-08 -452.66623 0 493714 -452.66623 -452.66623 9.8298832e-09 1.1621952e-08 -2.7803824e-08 4.5671521e-08 -452.66623 0 Loop time of 0.777705 on 1 procs for 1017 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.665808335 -452.666232403 -452.666232403 Force two-norm initial, final = 0.322694 5.87808e-11 Force max component initial, final = 0.283523 4.85886e-11 Final line search alpha, max atom move = 1 4.85886e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62598 | 0.62598 | 0.62598 | 0.0 | 80.49 Neigh | 0.04891 | 0.04891 | 0.04891 | 0.0 | 6.29 Comm | 0.026543 | 0.026543 | 0.026543 | 0.0 | 3.41 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.12 Other | | 0.07513 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 126 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 : 493714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493714 -452.70099 -452.70099 -150.28298 -28.460195 -77.943729 -344.44502 -452.70099 0 493800 -452.70168 -452.70168 -66.481226 -47.475366 -64.431621 -87.536692 -452.70168 0 493900 -452.70169 -452.70169 0.25764143 2.0209163 -0.70433523 -0.54365682 -452.70169 0 494000 -452.70169 -452.70169 -0.3376657 -0.55428591 -0.11168193 -0.34702927 -452.70169 0 494100 -452.70169 -452.70169 0.011056426 -0.029575586 0.0202575 0.042487363 -452.70169 0 494200 -452.70169 -452.70169 0.018961075 -0.01562109 0.040706209 0.031798107 -452.70169 0 494300 -452.70169 -452.70169 0.019425136 0.041930971 0.018201844 -0.001857407 -452.70169 0 494400 -452.70169 -452.70169 0.020152159 0.012898379 0.046131582 0.0014265153 -452.70169 0 494500 -452.70169 -452.70169 0.0098735629 0.000427173 0.0028528737 0.026340642 -452.70169 0 494600 -452.70169 -452.70169 0.0009896238 0.0021257059 -0.0022190007 0.0030621661 -452.70169 0 494700 -452.70169 -452.70169 0.00019993639 0.00066466853 -0.00057354824 0.00050868888 -452.70169 0 494785 -452.70169 -452.70169 -4.2379077e-07 -4.7420661e-05 9.5259945e-06 3.6623294e-05 -452.70169 0 Loop time of 0.791793 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.700993355 -452.701692614 -452.701692614 Force two-norm initial, final = 0.390406 1.01526e-07 Force max component initial, final = 0.366406 5.04366e-08 Final line search alpha, max atom move = 1 5.04366e-08 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64008 | 0.64008 | 0.64008 | 0.0 | 80.84 Neigh | 0.048544 | 0.048544 | 0.048544 | 0.0 | 6.13 Comm | 0.026758 | 0.026758 | 0.026758 | 0.0 | 3.38 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.12 Other | | 0.07531 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 140 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494785 -452.74206 -452.74206 -183.06564 -23.405538 -95.245803 -430.54559 -452.74206 0 494800 -452.7428 -452.7428 -172.56985 -193.97153 -220.22451 -103.51351 -452.7428 0 494900 -452.74314 -452.74314 -11.018675 -14.146107 -14.825561 -4.0843581 -452.74314 0 495000 -452.74316 -452.74316 -15.210573 -20.904457 -22.179541 -2.5477219 -452.74316 0 495100 -452.74317 -452.74317 0.58821665 0.80720376 0.83107161 0.12637457 -452.74317 0 495200 -452.74317 -452.74317 0.15079279 0.30022949 0.2749094 -0.12276053 -452.74317 0 495300 -452.74317 -452.74317 -0.52021142 -0.79169557 0.42136452 -1.1903032 -452.74317 0 495400 -452.74317 -452.74317 0.0070454909 0.027463636 -0.011179004 0.004851841 -452.74317 0 495500 -452.74317 -452.74317 1.3470887e-05 -0.00034841828 -0.00098264692 0.0013714779 -452.74317 0 495600 -452.74317 -452.74317 -1.9185724e-06 -2.6689266e-06 -1.1833602e-06 -1.9034305e-06 -452.74317 0 495700 -452.74317 -452.74317 2.3717268e-07 1.6709675e-07 2.2197624e-07 3.2244505e-07 -452.74317 0 495778 -452.74317 -452.74317 8.4670781e-08 6.9631838e-08 7.9767737e-08 1.0461277e-07 -452.74317 0 Loop time of 0.766589 on 1 procs for 993 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 = -452.742063097 -452.743166452 -452.743166452 Force two-norm initial, final = 0.486505 1.59064e-10 Force max component initial, final = 0.457954 1.11284e-10 Final line search alpha, max atom move = 1 1.11284e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58288 | 0.58288 | 0.58288 | 0.0 | 76.04 Neigh | 0.086424 | 0.086424 | 0.086424 | 0.0 | 11.27 Comm | 0.027966 | 0.027966 | 0.027966 | 0.0 | 3.65 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.11 Other | | 0.06832 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 218 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495778 -452.78731 -452.78731 -180.09142 19.838904 -84.103899 -476.00926 -452.78731 0 495800 -452.78855 -452.78855 11.341138 1.9486974 0.38473842 31.689977 -452.78855 0 495900 -452.7888 -452.7888 2.8363026 3.1976952 -13.256234 18.567447 -452.7888 0 496000 -452.78882 -452.78882 -1.3882426 -1.19055 -1.0352833 -1.9388944 -452.78882 0 496100 -452.78882 -452.78882 1.2783803 1.8938088 0.1836729 1.7576591 -452.78882 0 496199 -452.78882 -452.78882 0.022565947 -0.0135351 0.046727191 0.034505751 -452.78882 0 Loop time of 0.389231 on 1 procs for 421 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 = -452.787312772 -452.788818019 -452.788818019 Force two-norm initial, final = 0.534367 0.000109827 Force max component initial, final = 0.506255 4.96881e-05 Final line search alpha, max atom move = 1 4.96881e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27016 | 0.27016 | 0.27016 | 0.0 | 69.41 Neigh | 0.069635 | 0.069635 | 0.069635 | 0.0 | 17.89 Comm | 0.015354 | 0.015354 | 0.015354 | 0.0 | 3.94 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.10 Other | | 0.03362 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 180 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496199 -452.84249 -452.84249 -321.76844 -360.4212 -173.05608 -431.82804 -452.84249 0 496200 -452.84253 -452.84253 65.147244 25.832316 180.61422 -11.004803 -452.84253 0 496300 -452.84553 -452.84553 -44.989876 -28.747406 -5.2019227 -101.0203 -452.84553 0 496400 -452.8457 -452.8457 1.9132225 -1.3845647 -1.9435036 9.0677357 -452.8457 0 496500 -452.84572 -452.84572 -16.55695 -33.54288 -12.795132 -3.3328386 -452.84572 0 496600 -452.84573 -452.84573 3.4347734 2.4916376 4.6343848 3.1782978 -452.84573 0 496700 -452.84574 -452.84574 7.66899 11.348776 12.542138 -0.88394394 -452.84574 0 496800 -452.84574 -452.84574 1.0119685 -1.0118731 3.8874923 0.16028646 -452.84574 0 496900 -452.84574 -452.84574 -0.063798057 -0.10835574 -0.065715935 -0.017322499 -452.84574 0 496933 -452.84574 -452.84574 -0.012763775 -0.0097102624 -0.01815992 -0.010421143 -452.84574 0 Loop time of 0.686415 on 1 procs for 734 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 = -452.842491643 -452.845736184 -452.845736184 Force two-norm initial, final = 0.653644 2.53087e-05 Force max component initial, final = 0.459205 1.93001e-05 Final line search alpha, max atom move = 1 1.93001e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44876 | 0.44876 | 0.44876 | 0.0 | 65.38 Neigh | 0.15459 | 0.15459 | 0.15459 | 0.0 | 22.52 Comm | 0.027508 | 0.027508 | 0.027508 | 0.0 | 4.01 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.10 Other | | 0.05476 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 390 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496933 -452.92043 -452.92043 -414.6232 -117.96173 42.082316 -1167.9902 -452.92043 0 497000 -452.92627 -452.92627 -0.49061147 20.493738 -22.539306 0.57373356 -452.92627 0 497100 -452.92649 -452.92649 1.71725 1.7704222 -2.6067876 5.9881154 -452.92649 0 497200 -452.92654 -452.92654 -26.139179 -23.565062 -28.062432 -26.790042 -452.92654 0 497300 -452.92658 -452.92658 5.9697272 6.2902892 3.2051911 8.4137014 -452.92658 0 497400 -452.92658 -452.92658 0.80288646 0.63284519 1.3180521 0.45776204 -452.92658 0 497500 -452.92659 -452.92659 -5.009183 -5.7679865 -5.0239888 -4.2355738 -452.92659 0 497600 -452.92659 -452.92659 -0.24456482 0.53520131 0.31233712 -1.5812329 -452.92659 0 497700 -452.92659 -452.92659 -0.070294521 0.038371701 -0.12342159 -0.12583367 -452.92659 0 497800 -452.92659 -452.92659 -0.032028983 -0.03504131 -0.038542213 -0.022503426 -452.92659 0 497900 -452.92659 -452.92659 -0.034437239 -0.036393509 -0.049800734 -0.017117474 -452.92659 0 498000 -452.92659 -452.92659 0.13581577 0.16853824 0.1130336 0.12587546 -452.92659 0 498100 -452.92659 -452.92659 -0.012671181 -0.011019685 -0.018183593 -0.0088102655 -452.92659 0 498169 -452.92659 -452.92659 0.0034452092 0.0097792713 0.0053285388 -0.0047721824 -452.92659 0 Loop time of 1.02977 on 1 procs for 1236 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 = -452.920425043 -452.926586524 -452.926586524 Force two-norm initial, final = 1.26842 1.34564e-05 Force max component initial, final = 1.24163 1.0391e-05 Final line search alpha, max atom move = 1 1.0391e-05 Iterations, force evaluations = 1236 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7483 | 0.7483 | 0.7483 | 0.0 | 72.67 Neigh | 0.15 | 0.15 | 0.15 | 0.0 | 14.57 Comm | 0.039372 | 0.039372 | 0.039372 | 0.0 | 3.82 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.11 Other | | 0.09077 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 394 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498169 -453.01384 -453.01384 -80.603923 205.03404 142.14417 -588.98999 -453.01384 0 498200 -453.01563 -453.01563 -40.341295 -47.124476 -48.293966 -25.605444 -453.01563 0 498300 -453.01605 -453.01605 7.7101154 14.441914 13.873778 -5.1853465 -453.01605 0 498400 -453.01607 -453.01607 2.9625578 -1.2082519 7.8076009 2.2883244 -453.01607 0 498500 -453.01607 -453.01607 -2.1330623 -2.0670066 -1.6497319 -2.6824484 -453.01607 0 498600 -453.01607 -453.01607 -0.066434345 -0.12751271 -0.011719047 -0.060071274 -453.01607 0 498700 -453.01607 -453.01607 -0.20952102 -0.24121139 -0.34597576 -0.041375896 -453.01607 0 498800 -453.01607 -453.01607 -0.093283747 -0.028698664 -0.055778983 -0.19537359 -453.01607 0 498900 -453.01607 -453.01607 -0.0061484573 -0.0056247062 -0.0077357942 -0.0050848716 -453.01607 0 499000 -453.01607 -453.01607 -0.032944242 -0.030481904 -0.04037124 -0.02797958 -453.01607 0 499100 -453.01607 -453.01607 -0.0050154614 0.0053422501 -0.0075214126 -0.012867222 -453.01607 0 499191 -453.01607 -453.01607 0.0041772757 0.0066703593 -0.011724506 0.017585974 -453.01607 0 Loop time of 0.874428 on 1 procs for 1022 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 = -453.013838183 -453.016073316 -453.016073316 Force two-norm initial, final = 0.699488 2.67109e-05 Force max component initial, final = 0.625927 1.86961e-05 Final line search alpha, max atom move = 1 1.86961e-05 Iterations, force evaluations = 1022 2071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6575 | 0.6575 | 0.6575 | 0.0 | 75.19 Neigh | 0.10202 | 0.10202 | 0.10202 | 0.0 | 11.67 Comm | 0.03201 | 0.03201 | 0.03201 | 0.0 | 3.66 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.11 Other | | 0.08175 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 264 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499191 -453.09686 -453.09686 -212.76937 7.9372862 -180.33586 -465.90955 -453.09686 0 499200 -453.09793 -453.09793 121.42109 216.32438 179.92135 -31.982456 -453.09793 0 499300 -453.09889 -453.09889 34.592158 26.848161 16.571106 60.357208 -453.09889 0 499400 -453.09893 -453.09893 -9.7391101 -16.532763 1.4025439 -14.087111 -453.09893 0 499500 -453.09893 -453.09893 -7.4791791 -8.2889052 -7.0406794 -7.1079528 -453.09893 0 499600 -453.09894 -453.09894 -1.1602664 -0.5774778 0.33322402 -3.2365453 -453.09894 0 499700 -453.09894 -453.09894 0.028728383 0.21197259 0.53594768 -0.66173512 -453.09894 0 499800 -453.09894 -453.09894 -0.00046532563 -0.00041386472 -0.0042629763 0.0032808641 -453.09894 0 499900 -453.09894 -453.09894 -0.0012948994 -0.0012169193 -0.0014302208 -0.0012375581 -453.09894 0 500000 -453.09894 -453.09894 1.019914e-07 6.3156368e-07 1.896203e-06 -2.2217925e-06 -453.09894 0 500100 -453.09894 -453.09894 -1.4503808e-08 -7.0508434e-09 -9.1237536e-09 -2.7336826e-08 -453.09894 0 500200 -453.09894 -453.09894 -1.7577813e-08 -1.4329242e-08 -2.4819641e-08 -1.3584555e-08 -453.09894 0 500263 -453.09894 -453.09894 -3.3777793e-09 -4.6043004e-09 -1.1043552e-09 -4.4246822e-09 -453.09894 0 Loop time of 0.846009 on 1 procs for 1072 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 = -453.096864439 -453.098936371 -453.098936371 Force two-norm initial, final = 0.559914 7.03125e-12 Force max component initial, final = 0.495087 4.891e-12 Final line search alpha, max atom move = 1 4.891e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.655 | 0.655 | 0.655 | 0.0 | 77.42 Neigh | 0.083937 | 0.083937 | 0.083937 | 0.0 | 9.92 Comm | 0.03009 | 0.03009 | 0.03009 | 0.0 | 3.56 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.11 Other | | 0.07585 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 234 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500263 -453.16687 -453.16687 9.2965983 157.46116 -79.454755 -50.116611 -453.16687 0 500300 -453.16763 -453.16763 -21.723353 -6.495558 -3.7466019 -54.927899 -453.16763 0 500400 -453.16767 -453.16767 4.1738487 5.5689299 5.7092818 1.2433344 -453.16767 0 500500 -453.16768 -453.16768 19.741833 29.401887 25.204835 4.6187781 -453.16768 0 500600 -453.16768 -453.16768 -2.9479542 -2.4451192 -8.9258177 2.5270743 -453.16768 0 500700 -453.16768 -453.16768 -0.65982158 -0.49094897 -0.77873273 -0.70978305 -453.16768 0 500800 -453.16768 -453.16768 -0.29301694 -0.65679254 -0.18125319 -0.041005087 -453.16768 0 500900 -453.16768 -453.16768 -0.060158366 -0.011956821 -0.034947423 -0.13357085 -453.16768 0 501000 -453.16768 -453.16768 -0.00018001082 -0.0037735266 -0.0040241135 0.0072576076 -453.16768 0 501100 -453.16768 -453.16768 7.7401196e-07 1.8341158e-05 4.0852824e-05 -5.6871946e-05 -453.16768 0 501200 -453.16768 -453.16768 -4.1389581e-08 -5.2809298e-08 -5.2340955e-08 -1.9018489e-08 -453.16768 0 501300 -453.16768 -453.16768 -1.9230083e-09 -7.1887186e-09 -8.7853799e-09 1.0205074e-08 -453.16768 0 501307 -453.16768 -453.16768 1.8797329e-08 3.6539296e-09 1.0350694e-08 4.2387364e-08 -453.16768 0 Loop time of 1.61696 on 1 procs for 1044 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 = -453.166870296 -453.167683605 -453.167683605 Force two-norm initial, final = 0.231163 4.69649e-11 Force max component initial, final = 0.167299 4.50386e-11 Final line search alpha, max atom move = 1 4.50386e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3215 | 1.3215 | 1.3215 | 0.0 | 81.73 Neigh | 0.1255 | 0.1255 | 0.1255 | 0.0 | 7.76 Comm | 0.042893 | 0.042893 | 0.042893 | 0.0 | 2.65 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.06 Other | | 0.1258 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 222 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501307 -453.22099 -453.22099 64.755203 152.36453 -46.448439 88.349513 -453.22099 0 501400 -453.22146 -453.22146 -12.89606 -41.853252 2.1323544 1.0327162 -453.22146 0 501500 -453.22147 -453.22147 -1.0389471 0.10537766 -0.025694012 -3.1965249 -453.22147 0 501600 -453.22148 -453.22148 -0.91791668 0.073330193 0.206689 -3.0337692 -453.22148 0 501700 -453.22149 -453.22149 -0.66020464 2.0722381 -1.4059682 -2.6468839 -453.22149 0 501800 -453.22149 -453.22149 -6.5979757 -6.8261273 -4.2454779 -8.7223219 -453.22149 0 501900 -453.22149 -453.22149 0.007769326 -0.23356969 0.028709895 0.22816777 -453.22149 0 502000 -453.22149 -453.22149 0.039283645 0.3388772 -0.00055077002 -0.2204755 -453.22149 0 502100 -453.22149 -453.22149 -0.044530341 -0.064304891 0.045599337 -0.11488547 -453.22149 0 502200 -453.22149 -453.22149 -6.0136086e-05 0.0022612674 0.0065213052 -0.0089629808 -453.22149 0 502300 -453.22149 -453.22149 0.00060750398 0.00029145604 0.00018887528 0.0013421806 -453.22149 0 502322 -453.22149 -453.22149 0.002583423 0.0023057068 0.0018807169 0.0035638452 -453.22149 0 Loop time of 1.44774 on 1 procs for 1015 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 = -453.220988427 -453.221494912 -453.221494912 Force two-norm initial, final = 0.21298 4.95464e-06 Force max component initial, final = 0.161881 3.7863e-06 Final line search alpha, max atom move = 1 3.7863e-06 Iterations, force evaluations = 1015 2039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1984 | 1.1984 | 1.1984 | 0.0 | 82.78 Neigh | 0.11581 | 0.11581 | 0.11581 | 0.0 | 8.00 Comm | 0.032298 | 0.032298 | 0.032298 | 0.0 | 2.23 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.07 Other | | 0.09999 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 221 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502322 -453.2501 -453.2501 -149.65351 -116.49993 91.586025 -424.04663 -453.2501 0 502400 -453.25082 -453.25082 -16.106533 -19.238142 -15.516411 -13.565044 -453.25082 0 502500 -453.25085 -453.25085 -4.5074457 -6.1109657 -6.1975659 -1.2138054 -453.25085 0 502600 -453.25086 -453.25086 -0.74328346 -0.4149372 -0.58496172 -1.2299515 -453.25086 0 502700 -453.25086 -453.25086 0.67705018 0.61121903 0.58201132 0.83792019 -453.25086 0 502800 -453.25086 -453.25086 0.40980198 0.94105495 -0.44958079 0.73793179 -453.25086 0 502900 -453.25086 -453.25086 -0.28012028 -0.58743006 -0.085773638 -0.16715716 -453.25086 0 503000 -453.25086 -453.25086 -0.01254974 -0.012288819 -0.021747722 -0.0036126785 -453.25086 0 503046 -453.25086 -453.25086 -0.025834717 -0.02453638 -0.01960481 -0.033362961 -453.25086 0 Loop time of 1.37096 on 1 procs for 724 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 = -453.250099697 -453.250858976 -453.250858976 Force two-norm initial, final = 0.484307 5.29183e-05 Force max component initial, final = 0.450556 3.54549e-05 Final line search alpha, max atom move = 1 3.54549e-05 Iterations, force evaluations = 724 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98334 | 0.98334 | 0.98334 | 0.0 | 71.73 Neigh | 0.18448 | 0.18448 | 0.18448 | 0.0 | 13.46 Comm | 0.061181 | 0.061181 | 0.061181 | 0.0 | 4.46 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.07 Other | | 0.1409 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 244 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503046 -453.25175 -453.25175 -209.27813 -287.60457 -125.48745 -214.74237 -453.25175 0 503100 -453.25204 -453.25204 -16.766028 -28.875717 -25.709852 4.2874842 -453.25204 0 503200 -453.25207 -453.25207 4.8896021 5.8874067 5.9607696 2.82063 -453.25207 0 503300 -453.25207 -453.25207 0.27909287 0.46035748 0.413954 -0.037032875 -453.25207 0 503400 -453.25207 -453.25207 0.0095762495 0.42082783 0.3268549 -0.71895398 -453.25207 0 503500 -453.25207 -453.25207 0.079576533 0.06881138 0.122311 0.047607215 -453.25207 0 503600 -453.25207 -453.25207 0.0046638119 -0.0063970138 0.0043943422 0.015994107 -453.25207 0 503700 -453.25207 -453.25207 0.0037102436 0.013151451 0.0084948789 -0.010515599 -453.25207 0 503800 -453.25207 -453.25207 0.00042283058 0.00023747257 0.00032988135 0.00070113782 -453.25207 0 503900 -453.25207 -453.25207 -8.5260775e-06 -7.3557451e-06 -1.0567909e-05 -7.6545781e-06 -453.25207 0 504000 -453.25207 -453.25207 7.0648548e-09 2.660152e-08 4.7985798e-09 -1.0205536e-08 -453.25207 0 504031 -453.25207 -453.25207 -2.5991558e-08 -2.7962966e-08 -2.4816293e-08 -2.5195416e-08 -453.25207 0 Loop time of 1.72067 on 1 procs for 985 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 = -453.251745918 -453.252070091 -453.252070091 Force two-norm initial, final = 0.408614 4.98444e-11 Force max component initial, final = 0.305559 2.97077e-11 Final line search alpha, max atom move = 1 2.97077e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.342 | 1.342 | 1.342 | 0.0 | 77.99 Neigh | 0.095035 | 0.095035 | 0.095035 | 0.0 | 5.52 Comm | 0.054033 | 0.054033 | 0.054033 | 0.0 | 3.14 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.06 Other | | 0.2283 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 130 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504031 -453.23438 -453.23438 -194.53317 -276.06878 -268.44527 -39.085463 -453.23438 0 504100 -453.23442 -453.23442 -0.21587641 0.6700452 0.85628852 -2.173963 -453.23442 0 504200 -453.23442 -453.23442 -2.7490527 -2.4906368 -3.8699356 -1.8865856 -453.23442 0 504300 -453.23442 -453.23442 -0.075696221 -0.088813462 -0.37425202 0.23597682 -453.23442 0 504400 -453.23442 -453.23442 0.031816827 0.22180191 0.052116933 -0.17846837 -453.23442 0 504500 -453.23442 -453.23442 -0.074104677 -0.14597572 -0.014752282 -0.061586023 -453.23442 0 504600 -453.23442 -453.23442 -0.0042969199 -0.0083493552 -0.0060999162 0.0015585115 -453.23442 0 504700 -453.23442 -453.23442 -0.0073268355 -0.0092618072 0.0099151613 -0.022633861 -453.23442 0 504779 -453.23442 -453.23442 -0.0053542453 -0.0047728957 -0.0058148931 -0.005474947 -453.23442 0 Loop time of 1.22251 on 1 procs for 748 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 = -453.234384916 -453.234423585 -453.234423585 Force two-norm initial, final = 0.411324 1.07818e-05 Force max component initial, final = 0.293267 6.1772e-06 Final line search alpha, max atom move = 1 6.1772e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0319 | 1.0319 | 1.0319 | 0.0 | 84.41 Neigh | 0.041753 | 0.041753 | 0.041753 | 0.0 | 3.42 Comm | 0.023895 | 0.023895 | 0.023895 | 0.0 | 1.95 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.06 Other | | 0.124 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 52 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504779 -453.1985 -453.1985 -113.13969 -185.74262 -111.34811 -42.328357 -453.1985 0 504800 -453.19885 -453.19885 13.467161 -26.027426 33.636639 32.792269 -453.19885 0 504900 -453.19898 -453.19898 -3.0617209 -3.7736567 -3.8724159 -1.5390901 -453.19898 0 505000 -453.19903 -453.19903 -21.020074 -25.528897 -25.150799 -12.380525 -453.19903 0 505100 -453.19904 -453.19904 -7.8662841 3.3364214 3.2540842 -30.189358 -453.19904 0 505200 -453.19907 -453.19907 1.992957 2.1248688 2.1726369 1.6813655 -453.19907 0 505300 -453.19907 -453.19907 0.7125976 0.68832712 0.39570973 1.0537559 -453.19907 0 505400 -453.19907 -453.19907 0.026525885 0.17554499 0.063577407 -0.15954474 -453.19907 0 505500 -453.19907 -453.19907 0.008290333 0.035323864 0.014724373 -0.025177238 -453.19907 0 505600 -453.19907 -453.19907 2.8409884e-05 2.8122331e-05 2.7360153e-05 2.9747167e-05 -453.19907 0 505620 -453.19907 -453.19907 1.041566e-06 5.4617181e-05 -5.7020287e-05 5.5278035e-06 -453.19907 0 Loop time of 1.16149 on 1 procs for 841 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 = -453.198495918 -453.199068789 -453.199068789 Force two-norm initial, final = 0.242302 9.83794e-08 Force max component initial, final = 0.197296 6.05671e-08 Final line search alpha, max atom move = 1 6.05671e-08 Iterations, force evaluations = 841 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81157 | 0.81157 | 0.81157 | 0.0 | 69.87 Neigh | 0.16033 | 0.16033 | 0.16033 | 0.0 | 13.80 Comm | 0.046911 | 0.046911 | 0.046911 | 0.0 | 4.04 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.08 Other | | 0.1415 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 264 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505620 -453.149 -453.149 -153.14442 -162.74999 -98.53089 -198.15239 -453.149 0 505700 -453.14954 -453.14954 -25.31089 -27.041352 -32.821077 -16.070241 -453.14954 0 505800 -453.14959 -453.14959 -11.502222 -13.138103 -15.029149 -6.3394156 -453.14959 0 505900 -453.14962 -453.14962 1.2055737 5.1664126 -1.0039532 -0.54573829 -453.14962 0 506000 -453.14962 -453.14962 -3.6495303 -4.3428481 -2.3415968 -4.264146 -453.14962 0 506100 -453.14962 -453.14962 0.47797632 -0.46715184 1.1647797 0.73630109 -453.14962 0 506200 -453.14962 -453.14962 -0.13483907 -0.17555626 0.28948011 -0.51844108 -453.14962 0 506300 -453.14962 -453.14962 0.1756199 0.094137232 0.23190101 0.20082146 -453.14962 0 506314 -453.14962 -453.14962 0.0040837361 0.032674268 -0.051065711 0.030642651 -453.14962 0 Loop time of 1.24614 on 1 procs for 694 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 = -453.148999957 -453.149618035 -453.149618035 Force two-norm initial, final = 0.304966 7.24379e-05 Force max component initial, final = 0.210475 5.42342e-05 Final line search alpha, max atom move = 1 5.42342e-05 Iterations, force evaluations = 694 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86637 | 0.86637 | 0.86637 | 0.0 | 69.52 Neigh | 0.22616 | 0.22616 | 0.22616 | 0.0 | 18.15 Comm | 0.05632 | 0.05632 | 0.05632 | 0.0 | 4.52 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.06 Other | | 0.09641 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 232 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506314 -453.10572 -453.10572 308.9266 110.05303 474.18498 342.54179 -453.10572 0 506400 -453.10705 -453.10705 9.0824414 11.60723 12.761263 2.8788313 -453.10705 0 506500 -453.10708 -453.10708 -3.4567805 -3.7096862 -3.9573751 -2.7032803 -453.10708 0 506600 -453.10708 -453.10708 -0.97281945 0.28311244 -2.3809475 -0.82062335 -453.10708 0 506700 -453.10708 -453.10708 0.4352755 0.43304027 0.39900991 0.47377632 -453.10708 0 506800 -453.10708 -453.10708 0.044669598 0.13539633 -0.0082580182 0.0068704867 -453.10708 0 506804 -453.10708 -453.10708 0.1397633 0.11413647 0.2054329 0.09972052 -453.10708 0 Loop time of 0.747575 on 1 procs for 490 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 = -453.10572132 -453.10708401 -453.10708401 Force two-norm initial, final = 0.648798 0.000272587 Force max component initial, final = 0.50363 0.000218171 Final line search alpha, max atom move = 1 0.000218171 Iterations, force evaluations = 490 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47421 | 0.47421 | 0.47421 | 0.0 | 63.43 Neigh | 0.18652 | 0.18652 | 0.18652 | 0.0 | 24.95 Comm | 0.034261 | 0.034261 | 0.034261 | 0.0 | 4.58 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.07 Other | | 0.05199 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 221 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506804 -453.04204 -453.04204 69.394512 -55.726927 -36.241385 300.15185 -453.04204 0 506900 -453.04313 -453.04313 -4.1953633 -1.2509364 -9.3897557 -1.9453977 -453.04313 0 507000 -453.04314 -453.04314 -0.74156317 0.084614406 0.011741782 -2.3210457 -453.04314 0 507100 -453.04315 -453.04315 -16.64404 -19.587944 -17.8414 -12.502776 -453.04315 0 507200 -453.04315 -453.04315 0.6278357 0.16242092 0.65699961 1.0640866 -453.04315 0 507300 -453.04315 -453.04315 -1.7577351 -7.4766236 2.6046734 -0.40125498 -453.04315 0 507316 -453.04315 -453.04315 -0.010987369 -0.01139205 -0.0095855431 -0.011984513 -453.04315 0 Loop time of 0.86463 on 1 procs for 512 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 = -453.042039287 -453.043149613 -453.043149613 Force two-norm initial, final = 0.354436 3.29056e-05 Force max component initial, final = 0.318848 1.27292e-05 Final line search alpha, max atom move = 1 1.27292e-05 Iterations, force evaluations = 512 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60073 | 0.60073 | 0.60073 | 0.0 | 69.48 Neigh | 0.13034 | 0.13034 | 0.13034 | 0.0 | 15.07 Comm | 0.030019 | 0.030019 | 0.030019 | 0.0 | 3.47 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.06 Other | | 0.103 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 192 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507316 -452.97515 -452.97515 135.17579 13.203924 -34.204567 426.52802 -452.97515 0 507400 -452.97659 -452.97659 6.901811 -6.10118 23.128832 3.6777808 -452.97659 0 507500 -452.97661 -452.97661 1.8703295 2.2024931 1.9689003 1.439595 -452.97661 0 507600 -452.97661 -452.97661 -0.72316114 -1.1705437 0.11471721 -1.1136569 -452.97661 0 507700 -452.97661 -452.97661 4.1842301 4.3543977 3.68039 4.5179026 -452.97661 0 507800 -452.97661 -452.97661 0.0066027804 0.057661141 0.024020873 -0.061873672 -452.97661 0 507900 -452.97661 -452.97661 -0.01247408 -0.023928471 -0.040612648 0.02711888 -452.97661 0 508000 -452.97661 -452.97661 -0.017471338 -0.015603891 -0.032509473 -0.0043006486 -452.97661 0 508100 -452.97661 -452.97661 -0.016831851 -0.020641424 -0.010572424 -0.019281704 -452.97661 0 508190 -452.97661 -452.97661 -1.7033629e-05 -3.2896147e-05 -0.00018476943 0.00016656469 -452.97661 0 Loop time of 0.991041 on 1 procs for 874 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 = -452.975145896 -452.976614843 -452.976614843 Force two-norm initial, final = 0.479858 4.39328e-07 Force max component initial, final = 0.453127 1.96328e-07 Final line search alpha, max atom move = 1 1.96328e-07 Iterations, force evaluations = 874 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79308 | 0.79308 | 0.79308 | 0.0 | 80.03 Neigh | 0.059403 | 0.059403 | 0.059403 | 0.0 | 5.99 Comm | 0.038167 | 0.038167 | 0.038167 | 0.0 | 3.85 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.09 Other | | 0.09936 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 152 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508190 -452.91223 -452.91223 263.91554 221.60236 37.369227 532.77504 -452.91223 0 508200 -452.91367 -452.91367 -34.251375 -62.674491 -56.610908 16.531274 -452.91367 0 508300 -452.91414 -452.91414 -57.154857 -25.959901 -17.558549 -127.94612 -452.91414 0 508400 -452.91418 -452.91418 1.5358273 -1.0881728 -1.8330329 7.5286876 -452.91418 0 508500 -452.91418 -452.91418 0.38908385 0.32373418 0.13817302 0.70534436 -452.91418 0 508600 -452.91419 -452.91419 -0.072157839 -0.041772502 -0.1331462 -0.041554818 -452.91419 0 508700 -452.91419 -452.91419 0.049774945 -0.059647718 0.065914683 0.14305787 -452.91419 0 508800 -452.91419 -452.91419 -0.096552054 -0.11721503 -0.122175 -0.050266133 -452.91419 0 508900 -452.91419 -452.91419 0.015016907 0.013906491 0.019828304 0.011315926 -452.91419 0 509000 -452.91419 -452.91419 -0.061280492 0.02523224 -0.11981105 -0.089262662 -452.91419 0 509100 -452.91419 -452.91419 -0.023837768 0.020979396 -0.05949758 -0.032995119 -452.91419 0 509200 -452.91419 -452.91419 -0.0014364213 -0.001695447 -0.00068342458 -0.0019303923 -452.91419 0 509300 -452.91419 -452.91419 0.00020212605 0.00015802198 0.00027049385 0.00017786231 -452.91419 0 509400 -452.91419 -452.91419 -1.5667888e-07 -3.1076883e-07 -1.0618845e-07 -5.3079361e-08 -452.91419 0 509500 -452.91419 -452.91419 1.824314e-08 4.1343296e-08 7.4896068e-11 1.3311229e-08 -452.91419 0 509600 -452.91419 -452.91419 4.3635831e-08 4.3996044e-08 4.3038689e-08 4.387276e-08 -452.91419 0 509681 -452.91419 -452.91419 2.2051445e-08 1.2174727e-08 5.035847e-08 3.6211367e-09 -452.91419 0 Loop time of 1.71965 on 1 procs for 1491 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 = -452.912232664 -452.914185824 -452.914185824 Force two-norm initial, final = 0.637591 5.53848e-11 Force max component initial, final = 0.566058 5.35211e-11 Final line search alpha, max atom move = 1 5.35211e-11 Iterations, force evaluations = 1491 2982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3615 | 1.3615 | 1.3615 | 0.0 | 79.18 Neigh | 0.11188 | 0.11188 | 0.11188 | 0.0 | 6.51 Comm | 0.057927 | 0.057927 | 0.057927 | 0.0 | 3.37 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.02 Modify | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 0.09 Other | | 0.1865 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 250 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509681 -452.86437 -452.86437 388.07658 469.33665 101.50694 593.38616 -452.86437 0 509700 -452.86589 -452.86589 -131.71371 -154.84669 -141.51943 -98.774997 -452.86589 0 509800 -452.86632 -452.86632 2.1923167 1.8817963 -3.6007455 8.2958993 -452.86632 0 509900 -452.86634 -452.86634 -0.15726012 0.68088793 -1.3471961 0.19452783 -452.86634 0 510000 -452.86635 -452.86635 0.074770608 0.1837875 0.19230291 -0.15177858 -452.86635 0 510100 -452.86635 -452.86635 -0.10630735 -0.15054184 -0.030877576 -0.13750263 -452.86635 0 510200 -452.86635 -452.86635 -0.025059441 -0.051646125 -0.0058802711 -0.017651927 -452.86635 0 510300 -452.86635 -452.86635 -0.012551302 0.0076134865 -0.019971821 -0.02529557 -452.86635 0 510318 -452.86635 -452.86635 -0.0084599917 -0.012297988 -0.0051600673 -0.0079219203 -452.86635 0 Loop time of 1.17741 on 1 procs for 637 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 = -452.864374667 -452.866345389 -452.866345389 Force two-norm initial, final = 0.83064 1.94166e-05 Force max component initial, final = 0.630568 1.30699e-05 Final line search alpha, max atom move = 1 1.30699e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87633 | 0.87633 | 0.87633 | 0.0 | 74.43 Neigh | 0.16684 | 0.16684 | 0.16684 | 0.0 | 14.17 Comm | 0.038109 | 0.038109 | 0.038109 | 0.0 | 3.24 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.06 Other | | 0.09532 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 186 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510318 -452.82362 -452.82362 166.6659 53.820053 16.697752 429.47989 -452.82362 0 510400 -452.82459 -452.82459 3.3517211 1.3597827 0.10536823 8.5900124 -452.82459 0 510500 -452.82462 -452.82462 3.3534549 3.5973148 3.972732 2.4903178 -452.82462 0 510600 -452.82462 -452.82462 0.030557634 1.699034 -1.1811405 -0.42622066 -452.82462 0 510700 -452.82462 -452.82462 -0.035520714 -0.011731466 -0.0069361348 -0.087894541 -452.82462 0 510800 -452.82462 -452.82462 5.0665721e-05 0.00017928737 -0.0011576184 0.0011303282 -452.82462 0 510850 -452.82462 -452.82462 3.1116002e-05 0.0010953443 -0.0016495301 0.00064753379 -452.82462 0 Loop time of 1.01467 on 1 procs for 532 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.823623812 -452.824622741 -452.824622741 Force two-norm initial, final = 0.474558 2.62331e-06 Force max component initial, final = 0.456477 1.75355e-06 Final line search alpha, max atom move = 1 1.75355e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68765 | 0.68765 | 0.68765 | 0.0 | 67.77 Neigh | 0.17997 | 0.17997 | 0.17997 | 0.0 | 17.74 Comm | 0.075778 | 0.075778 | 0.075778 | 0.0 | 7.47 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.06 Other | | 0.07061 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 170 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510850 -452.78904 -452.78904 178.62474 101.41114 21.627045 412.83605 -452.78904 0 510900 -452.78976 -452.78976 -13.89538 -16.132254 -15.356888 -10.196998 -452.78976 0 511000 -452.78986 -452.78986 1.7138015 1.5673935 3.687159 -0.11314809 -452.78986 0 511100 -452.78987 -452.78987 -0.57004303 -0.57683415 0.070097333 -1.2033923 -452.78987 0 511200 -452.78987 -452.78987 0.010902165 -0.0021630053 0.044115434 -0.0092459319 -452.78987 0 511268 -452.78987 -452.78987 0.0071837661 0.026209507 0.0011741067 -0.0058323156 -452.78987 0 Loop time of 0.787708 on 1 procs for 418 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 = -452.789044527 -452.789872788 -452.789872788 Force two-norm initial, final = 0.462461 3.49358e-05 Force max component initial, final = 0.438837 2.78645e-05 Final line search alpha, max atom move = 1 2.78645e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56519 | 0.56519 | 0.56519 | 0.0 | 71.75 Neigh | 0.15848 | 0.15848 | 0.15848 | 0.0 | 20.12 Comm | 0.030714 | 0.030714 | 0.030714 | 0.0 | 3.90 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.05 Other | | 0.03284 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 196 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511268 -452.76691 -452.76691 383.30444 535.30262 58.386224 556.22448 -452.76691 0 511300 -452.76833 -452.76833 79.530536 166.04344 172.48476 -99.936592 -452.76833 0 511400 -452.76864 -452.76864 -45.367339 -32.374326 -31.418813 -72.308879 -452.76864 0 511500 -452.7687 -452.7687 11.278539 13.456557 13.537979 6.84108 -452.7687 0 511600 -452.76873 -452.76873 -1.8165832 -4.1005476 -6.1437536 4.7945515 -452.76873 0 511700 -452.76875 -452.76875 1.1969976 -2.5483784 1.1952038 4.9441673 -452.76875 0 511800 -452.76875 -452.76875 0.062177097 0.050742236 0.1254276 0.010361452 -452.76875 0 511900 -452.76875 -452.76875 0.48467572 -0.32398709 -0.01804612 1.7960604 -452.76875 0 512000 -452.76875 -452.76875 -0.0050579696 -0.0063018844 -0.0056142552 -0.0032577692 -452.76875 0 512055 -452.76875 -452.76875 -6.8258349e-06 -0.0010281914 -0.00081979674 0.0018275107 -452.76875 0 Loop time of 1.33938 on 1 procs for 787 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 = -452.766907596 -452.76875311 -452.76875311 Force two-norm initial, final = 0.830566 3.07566e-06 Force max component initial, final = 0.591333 1.94283e-06 Final line search alpha, max atom move = 1 1.94283e-06 Iterations, force evaluations = 787 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86115 | 0.86115 | 0.86115 | 0.0 | 64.29 Neigh | 0.31412 | 0.31412 | 0.31412 | 0.0 | 23.45 Comm | 0.061807 | 0.061807 | 0.061807 | 0.0 | 4.61 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.06 Other | | 0.1013 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 418 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512055 -452.76625 -452.76625 63.556203 15.276258 15.957586 159.43477 -452.76625 0 512100 -452.76647 -452.76647 39.216543 1.1508042 72.998874 43.499951 -452.76647 0 512200 -452.76651 -452.76651 -11.394805 -5.4318016 -10.580803 -18.171809 -452.76651 0 512300 -452.76652 -452.76652 -1.0456632 -1.7313947 -1.6859058 0.28031097 -452.76652 0 512400 -452.76653 -452.76653 -1.3710972 -0.76400687 -0.71461211 -2.6346726 -452.76653 0 512500 -452.76654 -452.76654 2.7854174 1.720123 3.6488938 2.9872353 -452.76654 0 512600 -452.76654 -452.76654 -0.14756755 -0.23421709 -0.23555713 0.027071567 -452.76654 0 512700 -452.76654 -452.76654 -0.13477633 -0.2060085 -0.076237996 -0.1220825 -452.76654 0 512800 -452.76654 -452.76654 0.014666606 -0.001491994 0.023029348 0.022462465 -452.76654 0 512900 -452.76654 -452.76654 0.00010961127 0.00050861834 0.00039686951 -0.00057665405 -452.76654 0 513000 -452.76654 -452.76654 0.0003599346 0.00042191998 0.00020464886 0.00045323494 -452.76654 0 513002 -452.76654 -452.76654 0.00053862348 -0.00033592066 0.0005049924 0.0014467987 -452.76654 0 Loop time of 1.08134 on 1 procs for 947 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 = -452.766251223 -452.766536814 -452.766536814 Force two-norm initial, final = 0.176509 1.68501e-06 Force max component initial, final = 0.169554 1.53851e-06 Final line search alpha, max atom move = 1 1.53851e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71198 | 0.71198 | 0.71198 | 0.0 | 65.84 Neigh | 0.22017 | 0.22017 | 0.22017 | 0.0 | 20.36 Comm | 0.032405 | 0.032405 | 0.032405 | 0.0 | 3.00 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.09 Other | | 0.1156 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 280 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513002 -452.76796 -452.76796 -52.392548 -322.09738 28.325952 136.59378 -452.76796 0 513100 -452.76848 -452.76848 -10.839921 -13.184799 3.2424573 -22.577422 -452.76848 0 513200 -452.76853 -452.76853 0.24498779 -1.3111156 -1.6434563 3.6895352 -452.76853 0 513300 -452.76854 -452.76854 -5.7873507 -21.242062 3.0541223 0.82588749 -452.76854 0 513400 -452.76855 -452.76855 -1.0692391 1.1350021 1.8115269 -6.1542464 -452.76855 0 513500 -452.76855 -452.76855 0.24857936 0.54617135 0.056566119 0.1430006 -452.76855 0 513600 -452.76855 -452.76855 2.6360645 4.4402379 1.2663894 2.2015661 -452.76855 0 513700 -452.76856 -452.76856 0.27171238 0.71030886 -0.12723567 0.23206396 -452.76856 0 513800 -452.76856 -452.76856 -0.93502701 0.55684074 -0.90452367 -2.4573981 -452.76856 0 513900 -452.76856 -452.76856 0.64862494 1.3245726 0.77537135 -0.1540691 -452.76856 0 514000 -452.76856 -452.76856 0.76405156 1.6622243 0.28024514 0.34968526 -452.76856 0 514100 -452.76856 -452.76856 -0.27927279 -0.31351642 -0.43022798 -0.094073977 -452.76856 0 514200 -452.76856 -452.76856 -0.0045387502 -0.0084898441 -0.0047873656 -0.00033904104 -452.76856 0 514294 -452.76856 -452.76856 -0.010003746 -0.015300458 -0.0063282355 -0.008382544 -452.76856 0 Loop time of 1.86964 on 1 procs for 1292 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 = -452.767961437 -452.76855623 -452.76855623 Force two-norm initial, final = 0.37709 2.60668e-05 Force max component initial, final = 0.342561 1.62783e-05 Final line search alpha, max atom move = 1 1.62783e-05 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3743 | 1.3743 | 1.3743 | 0.0 | 73.51 Neigh | 0.2248 | 0.2248 | 0.2248 | 0.0 | 12.02 Comm | 0.11905 | 0.11905 | 0.11905 | 0.0 | 6.37 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.07 Other | | 0.1499 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 296 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514294 -452.78811 -452.78811 -259.69148 -336.5147 -45.302031 -397.25771 -452.78811 0 514300 -452.78826 -452.78826 16.066693 -111.15968 -4.9258014 164.28556 -452.78826 0 514400 -452.7889 -452.7889 23.65765 25.657908 22.883281 22.431761 -452.7889 0 514500 -452.78892 -452.78892 -1.0601454 1.0178242 1.1132453 -5.3115057 -452.78892 0 514600 -452.78892 -452.78892 -2.12511 -6.3148216 -3.958735 3.8982267 -452.78892 0 514700 -452.78892 -452.78892 0.93644082 0.45501939 1.3628145 0.99148853 -452.78892 0 514800 -452.78892 -452.78892 0.45189143 0.6241785 0.50864081 0.22285497 -452.78892 0 514900 -452.78892 -452.78892 0.19495633 0.24529679 0.034610037 0.30496216 -452.78892 0 515000 -452.78892 -452.78892 -0.00010917674 0.0032666521 0.0026284554 -0.0062226377 -452.78892 0 515100 -452.78892 -452.78892 0.0002373475 0.00049323974 -0.0038763889 0.0040951917 -452.78892 0 515200 -452.78892 -452.78892 0.00064815758 0.0012152636 0.00051299379 0.00021621533 -452.78892 0 515300 -452.78892 -452.78892 6.6222177e-05 0.00011898831 5.391631e-05 2.5761913e-05 -452.78892 0 515400 -452.78892 -452.78892 6.7813376e-09 -1.1102383e-08 1.8450274e-07 -1.5305634e-07 -452.78892 0 515500 -452.78892 -452.78892 7.532437e-09 1.5172141e-08 3.8053717e-10 7.0446326e-09 -452.78892 0 515600 -452.78892 -452.78892 3.4993471e-08 3.2980293e-08 2.0866785e-08 5.1133334e-08 -452.78892 0 515694 -452.78892 -452.78892 5.1937382e-09 5.5181515e-09 6.1697422e-09 3.8933209e-09 -452.78892 0 Loop time of 1.34461 on 1 procs for 1400 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 = -452.788105117 -452.788924099 -452.788924099 Force two-norm initial, final = 0.563323 1.02262e-11 Force max component initial, final = 0.422511 6.55989e-12 Final line search alpha, max atom move = 1 6.55989e-12 Iterations, force evaluations = 1400 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0207 | 1.0207 | 1.0207 | 0.0 | 75.91 Neigh | 0.10516 | 0.10516 | 0.10516 | 0.0 | 7.82 Comm | 0.068581 | 0.068581 | 0.068581 | 0.0 | 5.10 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.10 Other | | 0.1486 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 270 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515694 -452.81516 -452.81516 -100.10585 -58.674758 -8.9469048 -232.69589 -452.81516 0 515700 -452.8154 -452.8154 25.731968 -76.041717 -74.594973 227.83259 -452.8154 0 515800 -452.81558 -452.81558 -1.7815906 -7.4627971 -1.5006372 3.6186626 -452.81558 0 515900 -452.81558 -452.81558 -0.092370322 -0.10791832 -0.28252121 0.11332857 -452.81558 0 516000 -452.81558 -452.81558 0.0028748195 -0.0071194173 -0.0097492974 0.025493173 -452.81558 0 516100 -452.81558 -452.81558 0.0014683803 -0.0111813 -0.0061496083 0.021736049 -452.81558 0 516200 -452.81558 -452.81558 1.3370282e-06 0.00048776296 -0.00071264496 0.00022889308 -452.81558 0 516212 -452.81558 -452.81558 0.00024223589 0.00028733781 0.00019146278 0.00024790708 -452.81558 0 Loop time of 0.704458 on 1 procs for 518 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 = -452.815164386 -452.815584676 -452.815584676 Force two-norm initial, final = 0.267501 4.87766e-07 Force max component initial, final = 0.247448 3.05532e-07 Final line search alpha, max atom move = 1 3.05532e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56975 | 0.56975 | 0.56975 | 0.0 | 80.88 Neigh | 0.036881 | 0.036881 | 0.036881 | 0.0 | 5.24 Comm | 0.01538 | 0.01538 | 0.01538 | 0.0 | 2.18 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.07 Other | | 0.08185 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 516212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516212 -452.84603 -452.84603 -173.14218 -57.143593 -102.81649 -359.46647 -452.84603 0 516300 -452.8467 -452.8467 3.9083676 1.9456944 2.0095916 7.7698168 -452.8467 0 516400 -452.84671 -452.84671 2.4834342 1.9825327 1.938982 3.528788 -452.84671 0 516500 -452.84671 -452.84671 -0.075309571 0.46967998 -0.19101989 -0.5045888 -452.84671 0 516600 -452.84671 -452.84671 -0.70720253 -0.74731124 -0.081106385 -1.29319 -452.84671 0 516700 -452.84671 -452.84671 0.01162075 -0.0029873084 0.0069445478 0.030905011 -452.84671 0 516800 -452.84671 -452.84671 0.01284046 0.029491571 0.027214944 -0.018185136 -452.84671 0 516900 -452.84671 -452.84671 0.0087838998 0.018911721 0.0022701171 0.0051698619 -452.84671 0 517000 -452.84671 -452.84671 -0.00089084257 -0.0014717321 -0.00016499347 -0.0010358021 -452.84671 0 517099 -452.84671 -452.84671 3.640777e-06 2.4255256e-06 -1.5871745e-06 1.008398e-05 -452.84671 0 Loop time of 1.24299 on 1 procs for 887 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 = -452.846030608 -452.8467069 -452.8467069 Force two-norm initial, final = 0.417048 1.16645e-08 Force max component initial, final = 0.382229 1.07241e-08 Final line search alpha, max atom move = 1 1.07241e-08 Iterations, force evaluations = 887 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93248 | 0.93248 | 0.93248 | 0.0 | 75.02 Neigh | 0.16154 | 0.16154 | 0.16154 | 0.0 | 13.00 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 2.49 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.07 Other | | 0.117 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 166 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517099 -452.8823 -452.8823 -542.54262 -612.37986 -388.28307 -626.96494 -452.8823 0 517100 -452.88238 -452.88238 38.093321 -33.581661 155.33865 -7.4770283 -452.88238 0 517200 -452.88477 -452.88477 5.2027442 5.4368116 5.4574556 4.7139655 -452.88477 0 517300 -452.88479 -452.88479 -2.9480305 -2.3821661 -1.9887671 -4.4731584 -452.88479 0 517400 -452.8848 -452.8848 2.8664225 -0.55974534 7.0103515 2.1486613 -452.8848 0 517500 -452.8848 -452.8848 -0.39757577 0.90776007 -0.79648546 -1.3040019 -452.8848 0 517600 -452.8848 -452.8848 -0.046255434 -0.1127455 -0.062208724 0.036187916 -452.8848 0 517700 -452.8848 -452.8848 0.010892972 0.0030566783 0.018212157 0.011410081 -452.8848 0 Loop time of 0.853133 on 1 procs for 601 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 = -452.882302009 -452.884802455 -452.884802455 Force two-norm initial, final = 1.03779 2.53438e-05 Force max component initial, final = 0.666635 1.93557e-05 Final line search alpha, max atom move = 1 1.93557e-05 Iterations, force evaluations = 601 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54007 | 0.54007 | 0.54007 | 0.0 | 63.30 Neigh | 0.23206 | 0.23206 | 0.23206 | 0.0 | 27.20 Comm | 0.031244 | 0.031244 | 0.031244 | 0.0 | 3.66 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.07 Other | | 0.04906 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 288 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517700 -452.93221 -452.93221 -235.89476 -112.31254 -279.27628 -316.09547 -452.93221 0 517800 -452.93376 -452.93376 -7.662134 -4.3591051 -3.0083192 -15.618978 -452.93376 0 517900 -452.93379 -452.93379 -0.88244231 -0.4053558 0.032574345 -2.2745455 -452.93379 0 518000 -452.93379 -452.93379 -0.040231897 -0.66422868 0.51065776 0.032875229 -452.93379 0 518100 -452.93379 -452.93379 -1.2530745 -0.83368225 -1.3971526 -1.5283887 -452.93379 0 518200 -452.93379 -452.93379 0.27162671 0.2840652 0.064793874 0.46602106 -452.93379 0 518300 -452.93379 -452.93379 0.34559754 -0.32399174 0.82355459 0.53722978 -452.93379 0 518400 -452.93379 -452.93379 -0.051497297 -0.034668571 -0.061528557 -0.058294763 -452.93379 0 518472 -452.93379 -452.93379 0.021352452 0.030923232 0.020321638 0.012812487 -452.93379 0 Loop time of 0.939093 on 1 procs for 772 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 = -452.932214982 -452.933793388 -452.933793388 Force two-norm initial, final = 0.488183 4.51613e-05 Force max component initial, final = 0.336006 3.2865e-05 Final line search alpha, max atom move = 1 3.2865e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58554 | 0.58554 | 0.58554 | 0.0 | 62.35 Neigh | 0.23353 | 0.23353 | 0.23353 | 0.0 | 24.87 Comm | 0.041722 | 0.041722 | 0.041722 | 0.0 | 4.44 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.08 Other | | 0.07738 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 238 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518472 -452.98575 -452.98575 -504.29375 -222.05015 -180.76697 -1110.0641 -452.98575 0 518500 -452.99053 -452.99053 15.778145 -35.667789 -21.141398 104.14362 -452.99053 0 518600 -452.9914 -452.9914 90.215894 128.14385 179.47757 -36.973735 -452.9914 0 518700 -452.99156 -452.99156 -4.3304091 -2.3303552 -5.7083654 -4.9525068 -452.99156 0 518800 -452.99157 -452.99157 5.7819228 6.0986703 5.231358 6.0157402 -452.99157 0 518900 -452.99157 -452.99157 -0.65585963 0.374843 -1.808433 -0.53398886 -452.99157 0 519000 -452.99157 -452.99157 -0.023657181 0.044019033 0.0085140547 -0.12350463 -452.99157 0 519100 -452.99157 -452.99157 0.05737924 -0.0091558491 0.11982016 0.061473409 -452.99157 0 519200 -452.99157 -452.99157 0.058644078 0.091433305 0.016217585 0.068281345 -452.99157 0 519300 -452.99157 -452.99157 0.014105786 0.022824434 0.016431456 0.0030614662 -452.99157 0 519400 -452.99157 -452.99157 0.011802034 0.029910126 0.0056061163 -0.00011013999 -452.99157 0 519500 -452.99157 -452.99157 0.0052080043 0.0052461311 0.0058972646 0.0044806172 -452.99157 0 519600 -452.99157 -452.99157 8.232293e-05 0.00016430357 -0.00042479494 0.00050746016 -452.99157 0 519700 -452.99157 -452.99157 1.0074373e-07 9.5163343e-08 -1.2482129e-07 3.3188914e-07 -452.99157 0 519800 -452.99157 -452.99157 1.2507419e-07 1.1839117e-07 2.5900045e-08 2.3093135e-07 -452.99157 0 519883 -452.99157 -452.99157 2.2621553e-08 1.6289295e-08 2.4383277e-08 2.7192086e-08 -452.99157 0 Loop time of 1.9279 on 1 procs for 1411 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 = -452.985750746 -452.991566952 -452.991566952 Force two-norm initial, final = 1.23658 4.38413e-11 Force max component initial, final = 1.1798 2.8913e-11 Final line search alpha, max atom move = 1 2.8913e-11 Iterations, force evaluations = 1411 2827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4385 | 1.4385 | 1.4385 | 0.0 | 74.61 Neigh | 0.25767 | 0.25767 | 0.25767 | 0.0 | 13.37 Comm | 0.070307 | 0.070307 | 0.070307 | 0.0 | 3.65 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.08 Other | | 0.1596 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 338 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519883 -453.05386 -453.05386 -279.43663 -13.706214 -140.45457 -684.14912 -453.05386 0 519900 -453.05542 -453.05542 518.913 579.79366 575.1938 401.75153 -453.05542 0 520000 -453.05618 -453.05618 -12.464652 4.8494491 8.814723 -51.058127 -453.05618 0 520100 -453.05623 -453.05623 -4.4449984 -2.4957494 -2.6430009 -8.1962449 -453.05623 0 520200 -453.05624 -453.05624 -0.29294071 0.28895017 -1.8121318 0.64435949 -453.05624 0 520300 -453.05624 -453.05624 0.25475657 -0.19456848 1.3418912 -0.38305298 -453.05624 0 520400 -453.05624 -453.05624 0.28193765 0.12903005 0.46764101 0.24914187 -453.05624 0 520444 -453.05625 -453.05625 -0.096139398 -0.10137001 -0.05802049 -0.12902769 -453.05625 0 Loop time of 0.650554 on 1 procs for 561 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 = -453.053864422 -453.056245016 -453.056245016 Force two-norm initial, final = 0.760144 0.00019457 Force max component initial, final = 0.726874 0.000137118 Final line search alpha, max atom move = 1 0.000137118 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42421 | 0.42421 | 0.42421 | 0.0 | 65.21 Neigh | 0.14399 | 0.14399 | 0.14399 | 0.0 | 22.13 Comm | 0.025845 | 0.025845 | 0.025845 | 0.0 | 3.97 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.10 Other | | 0.05574 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 297 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520444 -453.11312 -453.11312 -24.879018 148.13879 65.596924 -288.37276 -453.11312 0 520500 -453.11382 -453.11382 0.36771443 -2.6723526 0.84170919 2.9337867 -453.11382 0 520600 -453.11385 -453.11385 3.093044 0.92546717 -1.9510618 10.304727 -453.11385 0 520700 -453.11385 -453.11385 -0.33870823 1.8657313 -0.8188177 -2.0630383 -453.11385 0 520800 -453.11385 -453.11385 -0.92704725 -0.63863003 -1.2155658 -0.92694595 -453.11385 0 520900 -453.11385 -453.11385 0.10545996 -0.0625356 -0.0028669919 0.38178249 -453.11385 0 521000 -453.11385 -453.11385 0.056650133 0.10747704 0.091516479 -0.029043122 -453.11385 0 521100 -453.11385 -453.11385 0.0087216991 0.014950649 0.013072967 -0.0018585193 -453.11385 0 521200 -453.11385 -453.11385 -3.5545363e-05 -0.00030675267 0.0011355481 -0.00093543155 -453.11385 0 521300 -453.11385 -453.11385 -3.0993627e-06 9.5250211e-05 5.9277033e-05 -0.00016382533 -453.11385 0 521400 -453.11385 -453.11385 -2.7953085e-06 -2.6309094e-06 -2.9551785e-06 -2.7998375e-06 -453.11385 0 521447 -453.11385 -453.11385 -1.0943408e-08 -1.6407755e-09 -3.3334729e-09 -2.7855976e-08 -453.11385 0 Loop time of 1.67033 on 1 procs for 1003 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 = -453.113121899 -453.113854771 -453.113854771 Force two-norm initial, final = 0.36592 6.70718e-11 Force max component initial, final = 0.306325 2.95964e-11 Final line search alpha, max atom move = 1 2.95964e-11 Iterations, force evaluations = 1003 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3812 | 1.3812 | 1.3812 | 0.0 | 82.69 Neigh | 0.12925 | 0.12925 | 0.12925 | 0.0 | 7.74 Comm | 0.032882 | 0.032882 | 0.032882 | 0.0 | 1.97 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.07 Other | | 0.1256 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 170 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521447 -453.1599 -453.1599 253.0746 377.0065 219.85109 162.3662 -453.1599 0 521500 -453.16001 -453.16001 2.7181071 -1.0959813 -1.5219303 10.772233 -453.16001 0 521600 -453.16001 -453.16001 0.018620508 -0.64246515 -0.42097451 1.1193012 -453.16001 0 521700 -453.16001 -453.16001 -0.303484 -0.317374 -0.35094195 -0.24213605 -453.16001 0 521800 -453.16001 -453.16001 -0.13186769 -0.065059348 -0.11209068 -0.21845304 -453.16001 0 521900 -453.16001 -453.16001 0.0096216415 0.008715718 0.020945093 -0.00079588696 -453.16001 0 522000 -453.16001 -453.16001 0.0045035509 0.0035024332 0.0038297076 0.0061785119 -453.16001 0 522100 -453.16001 -453.16001 0.0027880895 0.0087953783 0.0011934847 -0.0016245944 -453.16001 0 522200 -453.16001 -453.16001 -3.9151035e-06 1.7134974e-05 -2.1491196e-05 -7.3890878e-06 -453.16001 0 522300 -453.16001 -453.16001 -5.5747443e-10 -9.8390612e-08 2.5726323e-07 -1.6054504e-07 -453.16001 0 522400 -453.16001 -453.16001 1.9800464e-08 1.3682436e-08 1.3570506e-08 3.214845e-08 -453.16001 0 522487 -453.16001 -453.16001 -2.1251235e-09 -3.6248393e-10 1.8181454e-08 -2.419434e-08 -453.16001 0 Loop time of 1.42519 on 1 procs for 1040 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 = -453.159895226 -453.160014566 -453.160014566 Force two-norm initial, final = 0.496034 3.3397e-11 Force max component initial, final = 0.400462 2.57034e-11 Final line search alpha, max atom move = 1 2.57034e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2124 | 1.2124 | 1.2124 | 0.0 | 85.07 Neigh | 0.028793 | 0.028793 | 0.028793 | 0.0 | 2.02 Comm | 0.044593 | 0.044593 | 0.044593 | 0.0 | 3.13 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.08 Other | | 0.1381 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522487 -453.19859 -453.19859 536.08675 668.29871 11.308492 928.65306 -453.19859 0 522500 -453.19959 -453.19959 -39.073202 6.7601716 -262.91803 138.93825 -453.19959 0 522600 -453.20035 -453.20035 39.921212 37.932397 32.668097 49.163141 -453.20035 0 522700 -453.20042 -453.20042 13.968701 18.986046 22.749563 0.17049533 -453.20042 0 522800 -453.20043 -453.20043 3.2562926 4.0905657 4.7604349 0.91787741 -453.20043 0 522900 -453.20044 -453.20044 0.11466937 0.011098001 -0.081431314 0.41434141 -453.20044 0 523000 -453.20044 -453.20044 0.49072496 -0.013338575 -1.2094754 2.6949888 -453.20044 0 523100 -453.20044 -453.20044 -0.021146583 -0.5307154 -0.67359053 1.1408662 -453.20044 0 523200 -453.20044 -453.20044 -0.36401979 -0.10867977 -0.47278094 -0.51059868 -453.20044 0 523300 -453.20044 -453.20044 -0.023221998 -0.025455512 -0.010627729 -0.033582754 -453.20044 0 523400 -453.20044 -453.20044 -0.0078556169 -0.0074279943 -0.016841472 0.00070261548 -453.20044 0 523500 -453.20044 -453.20044 -0.0043506842 0.0072786416 -0.012500974 -0.0078297204 -453.20044 0 523600 -453.20044 -453.20044 2.1397861e-05 -9.9742653e-07 -2.0937803e-05 8.6128812e-05 -453.20044 0 523700 -453.20044 -453.20044 1.0192025e-05 1.0939821e-05 1.0370384e-05 9.2658694e-06 -453.20044 0 523800 -453.20044 -453.20044 3.0233913e-08 3.199466e-08 -4.7253867e-09 6.3432465e-08 -453.20044 0 523827 -453.20044 -453.20044 2.3374289e-08 1.1839121e-08 3.7316928e-08 2.0966819e-08 -453.20044 0 Loop time of 1.70138 on 1 procs for 1340 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 = -453.198593495 -453.200439998 -453.200439998 Force two-norm initial, final = 1.21969 6.03059e-11 Force max component initial, final = 0.986552 3.9665e-11 Final line search alpha, max atom move = 1 3.9665e-11 Iterations, force evaluations = 1340 2717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1759 | 1.1759 | 1.1759 | 0.0 | 69.11 Neigh | 0.30363 | 0.30363 | 0.30363 | 0.0 | 17.85 Comm | 0.086916 | 0.086916 | 0.086916 | 0.0 | 5.11 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.08 Other | | 0.1333 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 358 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523827 -453.21545 -453.21545 -149.76954 -76.230858 -88.658634 -284.41911 -453.21545 0 523900 -453.2157 -453.2157 26.229308 37.379682 23.421271 17.886973 -453.2157 0 524000 -453.21573 -453.21573 -37.007678 -43.276336 -44.90316 -22.843537 -453.21573 0 524100 -453.21574 -453.21574 5.742993 -1.3716194 10.341089 8.2595091 -453.21574 0 524200 -453.21574 -453.21574 1.1558276 1.2855287 1.1139922 1.067962 -453.21574 0 524300 -453.21574 -453.21574 1.9520063 -0.93481342 6.2683602 0.52247216 -453.21574 0 524400 -453.21574 -453.21574 2.9904521 -1.7262578 10.209913 0.48770166 -453.21574 0 524500 -453.21574 -453.21574 -1.6226349 -1.4721158 -1.5203138 -1.8754749 -453.21574 0 524597 -453.21574 -453.21574 -0.033304536 0.047629501 -0.09320267 -0.054340438 -453.21574 0 Loop time of 0.872699 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 = -453.215454244 -453.215743741 -453.215743741 Force two-norm initial, final = 0.329757 0.000126964 Force max component initial, final = 0.302216 9.90252e-05 Final line search alpha, max atom move = 1 9.90252e-05 Iterations, force evaluations = 770 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64306 | 0.64306 | 0.64306 | 0.0 | 73.69 Neigh | 0.1043 | 0.1043 | 0.1043 | 0.0 | 11.95 Comm | 0.054555 | 0.054555 | 0.054555 | 0.0 | 6.25 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.08 Other | | 0.06992 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 208 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524597 -453.20027 -453.20027 98.318125 44.302604 51.09473 199.55704 -453.20027 0 524600 -453.20029 -453.20029 40.692625 52.94076 54.887452 14.249663 -453.20029 0 524700 -453.20074 -453.20074 0.66724352 7.1369447 -13.794896 8.659682 -453.20074 0 524800 -453.20076 -453.20076 1.4642613 2.1023901 2.3029553 -0.012561693 -453.20076 0 524900 -453.20077 -453.20077 1.4274585 1.9702128 1.1467756 1.1653871 -453.20077 0 525000 -453.20077 -453.20077 0.29249293 0.38687846 -0.18355373 0.67415407 -453.20077 0 525100 -453.20077 -453.20077 -6.8564279 -8.6329253 -8.852043 -3.0843154 -453.20077 0 525200 -453.20077 -453.20077 -0.81357989 -1.0879223 -0.90850483 -0.44431255 -453.20077 0 525300 -453.20077 -453.20077 0.016848445 0.15901824 0.01541659 -0.12388949 -453.20077 0 525400 -453.20077 -453.20077 0.15686541 0.3152905 0.052956251 0.10234947 -453.20077 0 525500 -453.20077 -453.20077 0.004307791 0.0053642431 0.0059333238 0.001625806 -453.20077 0 525600 -453.20077 -453.20077 4.1261891e-06 3.967743e-06 -7.2879994e-07 9.1396241e-06 -453.20077 0 525650 -453.20077 -453.20077 -1.4371641e-06 -3.5070125e-07 -2.7892617e-06 -1.1715295e-06 -453.20077 0 Loop time of 1.40478 on 1 procs for 1053 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 = -453.200272703 -453.200774692 -453.200774692 Force two-norm initial, final = 0.231737 3.35175e-09 Force max component initial, final = 0.212028 2.96402e-09 Final line search alpha, max atom move = 1 2.96402e-09 Iterations, force evaluations = 1053 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0854 | 1.0854 | 1.0854 | 0.0 | 77.26 Neigh | 0.18163 | 0.18163 | 0.18163 | 0.0 | 12.93 Comm | 0.048882 | 0.048882 | 0.048882 | 0.0 | 3.48 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.07 Other | | 0.08767 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 241 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525650 -453.16263 -453.16263 -241.432 -128.34569 -75.207723 -520.7426 -453.16263 0 525700 -453.16333 -453.16333 -100.42272 -148.93356 -69.275676 -83.058926 -453.16333 0 525800 -453.16344 -453.16344 -9.3136963 -3.6980924 -3.8919266 -20.35107 -453.16344 0 525900 -453.16348 -453.16348 2.9912809 0.27505147 -1.9325844 10.631376 -453.16348 0 526000 -453.16349 -453.16349 -5.3369701 -0.035013157 -12.393111 -3.5827859 -453.16349 0 526100 -453.16351 -453.16351 -0.0079959295 1.8970763 0.5063481 -2.4274122 -453.16351 0 526200 -453.16351 -453.16351 -1.7531918 1.0782149 2.3522251 -8.6900155 -453.16351 0 526300 -453.16351 -453.16351 5.227335 4.3536259 4.0074327 7.3209465 -453.16351 0 526400 -453.16351 -453.16351 0.0018960199 0.019469604 0.012486802 -0.026268346 -453.16351 0 526500 -453.16351 -453.16351 -0.003489263 -0.0050270322 -0.0021943939 -0.0032463628 -453.16351 0 526600 -453.16351 -453.16351 -0.00021086333 -0.00067632459 7.134529e-05 -2.7610686e-05 -453.16351 0 526700 -453.16351 -453.16351 -8.7960745e-05 -1.5166461e-05 -0.00019912006 -4.9595711e-05 -453.16351 0 526800 -453.16351 -453.16351 -8.7430423e-08 5.9816027e-08 -1.9555383e-07 -1.2655346e-07 -453.16351 0 526885 -453.16351 -453.16351 1.3649595e-08 6.9444734e-09 1.6656609e-08 1.7347702e-08 -453.16351 0 Loop time of 2.1079 on 1 procs for 1235 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 = -453.162629212 -453.1635101 -453.1635101 Force two-norm initial, final = 0.580864 2.93181e-11 Force max component initial, final = 0.553345 1.8438e-11 Final line search alpha, max atom move = 1 1.8438e-11 Iterations, force evaluations = 1235 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5849 | 1.5849 | 1.5849 | 0.0 | 75.19 Neigh | 0.28877 | 0.28877 | 0.28877 | 0.0 | 13.70 Comm | 0.074941 | 0.074941 | 0.074941 | 0.0 | 3.56 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.06 Other | | 0.1577 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 404 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526885 -453.10643 -453.10643 18.146951 -70.26242 39.504842 85.198433 -453.10643 0 526900 -453.10676 -453.10676 281.41365 350.54387 373.45038 120.24668 -453.10676 0 527000 -453.10703 -453.10703 0.25339254 -0.57063862 -0.38070852 1.7115247 -453.10703 0 527100 -453.10704 -453.10704 -3.5974539 -3.4183802 -4.5233506 -2.8506308 -453.10704 0 527200 -453.10704 -453.10704 -1.2739969 -3.1723759 -1.4060208 0.75640609 -453.10704 0 527300 -453.10704 -453.10704 -0.037434351 -0.039629361 -0.028358005 -0.044315686 -453.10704 0 527400 -453.10704 -453.10704 -0.033547105 -0.069943946 -0.0059513133 -0.024746055 -453.10704 0 527500 -453.10704 -453.10704 -0.0082771061 -0.0039744327 -0.017505493 -0.0033513923 -453.10704 0 527600 -453.10704 -453.10704 -0.0056928285 -0.0071261384 -0.013805861 0.0038535141 -453.10704 0 527700 -453.10704 -453.10704 -0.00027923016 -0.00034446837 -0.00031559042 -0.0001776317 -453.10704 0 527717 -453.10704 -453.10704 2.7935544e-05 6.0737849e-06 5.9378812e-05 1.8354034e-05 -453.10704 0 Loop time of 0.941721 on 1 procs for 832 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 = -453.106431947 -453.107036341 -453.107036341 Force two-norm initial, final = 0.172794 6.89014e-08 Force max component initial, final = 0.0905185 6.30848e-08 Final line search alpha, max atom move = 1 6.30848e-08 Iterations, force evaluations = 832 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77912 | 0.77912 | 0.77912 | 0.0 | 82.73 Neigh | 0.047518 | 0.047518 | 0.047518 | 0.0 | 5.05 Comm | 0.025656 | 0.025656 | 0.025656 | 0.0 | 2.72 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.09 Other | | 0.08836 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 114 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 : 527717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527717 -453.0369 -453.0369 -3.6116835 -199.82026 -95.479038 284.46425 -453.0369 0 527800 -453.0379 -453.0379 0.043443462 -2.3499461 -3.1777862 5.6580627 -453.0379 0 527900 -453.03792 -453.03792 -14.657485 -19.260774 -20.9766 -3.7350806 -453.03792 0 528000 -453.03792 -453.03792 3.0950765 5.2851263 4.3984043 -0.3983013 -453.03792 0 528100 -453.03792 -453.03792 -1.6356337 -3.1947096 -0.065032513 -1.6471589 -453.03792 0 528200 -453.03792 -453.03792 0.45685679 0.91728957 0.58561616 -0.13233536 -453.03792 0 528300 -453.03792 -453.03792 0.10475484 0.29580364 -0.032312318 0.050773186 -453.03792 0 528400 -453.03792 -453.03792 0.006800217 0.0052402646 0.008641684 0.0065187024 -453.03792 0 528500 -453.03792 -453.03792 2.2598627e-07 2.1519454e-06 -1.1261183e-06 -3.4786821e-07 -453.03792 0 528600 -453.03792 -453.03792 -1.578905e-08 5.1105321e-08 9.3689292e-08 -1.9216176e-07 -453.03792 0 528620 -453.03792 -453.03792 -7.3715519e-08 -7.784023e-08 -1.1600229e-07 -2.7304037e-08 -453.03792 0 Loop time of 1.20486 on 1 procs for 903 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.036904176 -453.037924952 -453.037924952 Force two-norm initial, final = 0.405999 1.68806e-10 Force max component initial, final = 0.302229 1.23254e-10 Final line search alpha, max atom move = 1 1.23254e-10 Iterations, force evaluations = 903 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98187 | 0.98187 | 0.98187 | 0.0 | 81.49 Neigh | 0.10789 | 0.10789 | 0.10789 | 0.0 | 8.95 Comm | 0.02935 | 0.02935 | 0.02935 | 0.0 | 2.44 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.07 Other | | 0.08472 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 250 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528620 -452.96251 -452.96251 119.01946 -108.47106 -7.6317878 473.16122 -452.96251 0 528700 -452.96417 -452.96417 28.072734 39.849912 55.188785 -10.820495 -452.96417 0 528800 -452.96422 -452.96422 -1.9150001 -2.1562943 -2.2033377 -1.3853683 -452.96422 0 528900 -452.96422 -452.96422 -0.17588318 -0.83019377 -0.67914129 0.98168552 -452.96422 0 529000 -452.96422 -452.96422 -0.063083053 -0.062956698 -0.06279531 -0.06349715 -452.96422 0 529100 -452.96422 -452.96422 0.032489072 0.022780154 0.077043793 -0.0023567314 -452.96422 0 529200 -452.96422 -452.96422 0.020605806 -0.01648359 0.036143807 0.042157199 -452.96422 0 529300 -452.96422 -452.96422 0.0063219863 0.009861776 0.0039841869 0.005119996 -452.96422 0 529333 -452.96422 -452.96422 -0.00058385354 -0.0081722729 0.0044014376 0.0020192748 -452.96422 0 Loop time of 0.889256 on 1 procs for 713 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 = -452.962510205 -452.964219139 -452.964219139 Force two-norm initial, final = 0.542654 1.67336e-05 Force max component initial, final = 0.502721 8.68509e-06 Final line search alpha, max atom move = 1 8.68509e-06 Iterations, force evaluations = 713 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63621 | 0.63621 | 0.63621 | 0.0 | 71.54 Neigh | 0.11284 | 0.11284 | 0.11284 | 0.0 | 12.69 Comm | 0.023639 | 0.023639 | 0.023639 | 0.0 | 2.66 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.08 Other | | 0.1157 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 208 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529333 -452.88714 -452.88714 239.50806 25.30263 94.126649 599.0949 -452.88714 0 529400 -452.88938 -452.88938 -6.6249172 -3.7614212 -2.5820891 -13.531241 -452.88938 0 529500 -452.88942 -452.88942 3.5987651 0.7428974 10.527671 -0.47427285 -452.88942 0 529600 -452.88944 -452.88944 2.5137939 5.5071105 3.3505957 -1.3163247 -452.88944 0 529700 -452.88944 -452.88944 -2.5305176 -3.1797356 -1.9338465 -2.4779708 -452.88944 0 529800 -452.88944 -452.88944 -7.4479446 -5.6282067 -6.1349884 -10.580639 -452.88944 0 529900 -452.88944 -452.88944 1.5006054 1.6346176 1.5452909 1.3219077 -452.88944 0 530000 -452.88945 -452.88945 -0.11065183 -0.76740626 0.56274114 -0.12729036 -452.88945 0 530100 -452.88945 -452.88945 -0.040843982 -0.044769512 -0.04794914 -0.029813293 -452.88945 0 530200 -452.88945 -452.88945 -0.019602423 -0.0047548672 -0.011959215 -0.042093188 -452.88945 0 530300 -452.88945 -452.88945 -0.017638817 -0.025642421 -0.021295716 -0.0059783146 -452.88945 0 530400 -452.88945 -452.88945 0.093622404 0.08352942 0.094746358 0.10259143 -452.88945 0 530500 -452.88945 -452.88945 0.0039734977 -0.00047874181 0.021742021 -0.009342786 -452.88945 0 530600 -452.88945 -452.88945 0.0032229415 -0.0068120569 0.0037498289 0.012731053 -452.88945 0 530700 -452.88945 -452.88945 0.0071517051 0.0081561891 0.0043371852 0.008961741 -452.88945 0 530757 -452.88945 -452.88945 -0.0025586595 -0.00051815478 -0.0022686939 -0.00488913 -452.88945 0 Loop time of 1.76697 on 1 procs for 1424 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 = -452.887140363 -452.889445249 -452.889445249 Force two-norm initial, final = 0.673029 7.17625e-06 Force max component initial, final = 0.636573 5.19402e-06 Final line search alpha, max atom move = 1 5.19402e-06 Iterations, force evaluations = 1424 2852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3733 | 1.3733 | 1.3733 | 0.0 | 77.72 Neigh | 0.1666 | 0.1666 | 0.1666 | 0.0 | 9.43 Comm | 0.068681 | 0.068681 | 0.068681 | 0.0 | 3.89 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.08 Other | | 0.1567 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 334 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530757 -452.81863 -452.81863 419.95368 344.51584 194.08597 721.25922 -452.81863 0 530800 -452.82155 -452.82155 3.2315127 -5.1651093 -3.4342951 18.293942 -452.82155 0 530900 -452.82174 -452.82174 -21.264088 -30.181487 -35.007665 1.3968887 -452.82174 0 531000 -452.82177 -452.82177 1.7664981 0.13953202 1.978677 3.1812854 -452.82177 0 531100 -452.82178 -452.82178 -0.90196449 -1.8696543 0.33345646 -1.1696956 -452.82178 0 531200 -452.82178 -452.82178 0.4677314 0.42877845 0.43776781 0.53664795 -452.82178 0 531300 -452.82178 -452.82178 0.085386581 0.085519257 0.084017015 0.086623471 -452.82178 0 531400 -452.82178 -452.82178 -0.00028013595 0.00017329312 -0.00044521657 -0.00056848439 -452.82178 0 531500 -452.82178 -452.82178 2.8739786e-05 -4.9640231e-06 -3.7099543e-05 0.00012828292 -452.82178 0 531584 -452.82178 -452.82178 1.7352664e-07 -6.4772329e-07 5.0922868e-07 6.5907454e-07 -452.82178 0 Loop time of 1.34722 on 1 procs for 827 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 = -452.818625112 -452.82177663 -452.82177663 Force two-norm initial, final = 0.900569 1.12811e-09 Force max component initial, final = 0.766489 7.00377e-10 Final line search alpha, max atom move = 1 7.00377e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 78.33 Neigh | 0.12569 | 0.12569 | 0.12569 | 0.0 | 9.33 Comm | 0.044822 | 0.044822 | 0.044822 | 0.0 | 3.33 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.07 Other | | 0.1203 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 220 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531584 -452.76729 -452.76729 287.65515 100.9679 131.65088 630.34668 -452.76729 0 531600 -452.76899 -452.76899 -127.21961 -136.8375 -152.08168 -92.739651 -452.76899 0 531700 -452.76937 -452.76937 20.25302 25.906499 -9.5218747 44.374437 -452.76937 0 531800 -452.76941 -452.76941 15.778336 2.8040096 -7.8797304 52.410728 -452.76941 0 531900 -452.76941 -452.76941 -0.72353568 -0.10124228 -1.1299033 -0.93946141 -452.76941 0 532000 -452.76941 -452.76941 -1.0589984 -1.1347655 -1.0063901 -1.0358397 -452.76941 0 532100 -452.76941 -452.76941 0.098692428 0.019087266 0.1430324 0.13395762 -452.76941 0 532200 -452.76941 -452.76941 0.084856229 -0.030484974 0.14782711 0.13722655 -452.76941 0 532300 -452.76942 -452.76942 0.17776569 0.23886671 0.058884614 0.23554575 -452.76942 0 532400 -452.76942 -452.76942 0.042927782 -0.036342221 0.091545248 0.073580319 -452.76942 0 532500 -452.76942 -452.76942 0.0023004288 0.0021187015 0.0021873962 0.0025951888 -452.76942 0 532565 -452.76942 -452.76942 -0.0010641759 -0.0010254116 -0.001038615 -0.001128501 -452.76942 0 Loop time of 1.13496 on 1 procs for 981 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 = -452.767292867 -452.769415004 -452.769415004 Force two-norm initial, final = 0.71377 3.12189e-06 Force max component initial, final = 0.670049 1.19938e-06 Final line search alpha, max atom move = 1 1.19938e-06 Iterations, force evaluations = 981 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87972 | 0.87972 | 0.87972 | 0.0 | 77.51 Neigh | 0.09225 | 0.09225 | 0.09225 | 0.0 | 8.13 Comm | 0.032491 | 0.032491 | 0.032491 | 0.0 | 2.86 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.10 Other | | 0.1292 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 206 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532565 -452.72141 -452.72141 257.50033 36.281059 115.33115 620.88878 -452.72141 0 532600 -452.72287 -452.72287 -7.0049037 21.888545 32.748787 -75.652044 -452.72287 0 532700 -452.72329 -452.72329 -11.530219 -8.5782313 -7.4615891 -18.550838 -452.72329 0 532800 -452.72332 -452.72332 9.007072 12.175815 7.7453383 7.1000623 -452.72332 0 532900 -452.72332 -452.72332 -0.97528907 -0.90858126 -2.1840738 0.1667879 -452.72332 0 533000 -452.72332 -452.72332 0.79773339 1.2920923 0.087270302 1.0138376 -452.72332 0 533100 -452.72332 -452.72332 -0.56956949 -0.0094277334 0.27227276 -1.9715535 -452.72332 0 533200 -452.72332 -452.72332 0.0060004079 -0.015279464 0.031528188 0.0017525003 -452.72332 0 533300 -452.72332 -452.72332 0.0017096253 0.0020200649 0.0014089151 0.0016998961 -452.72332 0 533400 -452.72332 -452.72332 -0.0001382413 -0.00011889042 -0.00035824139 6.2407908e-05 -452.72332 0 533500 -452.72332 -452.72332 1.8847266e-07 1.2162743e-07 2.1890013e-07 2.2489044e-07 -452.72332 0 533600 -452.72332 -452.72332 5.8746665e-08 -5.1648941e-08 1.9659622e-07 3.1292718e-08 -452.72332 0 533624 -452.72332 -452.72332 7.4483781e-09 4.152634e-09 -7.3981387e-10 1.8932314e-08 -452.72332 0 Loop time of 1.59508 on 1 procs for 1059 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 = -452.721406431 -452.723324304 -452.723324304 Force two-norm initial, final = 0.687979 3.18741e-11 Force max component initial, final = 0.660114 2.01238e-11 Final line search alpha, max atom move = 1 2.01238e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1722 | 1.1722 | 1.1722 | 0.0 | 73.49 Neigh | 0.17562 | 0.17562 | 0.17562 | 0.0 | 11.01 Comm | 0.052887 | 0.052887 | 0.052887 | 0.0 | 3.32 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.08 Other | | 0.193 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 262 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533624 -452.6861 -452.6861 325.26567 85.37292 142.00757 748.41653 -452.6861 0 533700 -452.68903 -452.68903 17.964877 24.110405 21.983365 7.800861 -452.68903 0 533800 -452.68923 -452.68923 2.7503862 1.5699507 -5.1386519 11.81986 -452.68923 0 533900 -452.68923 -452.68923 0.17173702 -3.4180793 -3.5529978 7.4862882 -452.68923 0 534000 -452.68924 -452.68924 0.66375608 3.3661717 5.6871948 -7.0620982 -452.68924 0 534100 -452.68924 -452.68924 3.0179811 2.5065988 2.4927793 4.0545653 -452.68924 0 534200 -452.68924 -452.68924 0.36955126 0.67399358 0.42712647 0.0075337285 -452.68924 0 534300 -452.68924 -452.68924 0.015828393 0.014150709 0.011863043 0.021471427 -452.68924 0 534400 -452.68924 -452.68924 -0.0086153327 -0.0092048126 -0.0015110696 -0.015130116 -452.68924 0 534500 -452.68924 -452.68924 -0.010436099 -0.023642372 -0.0081800349 0.00051411048 -452.68924 0 534600 -452.68924 -452.68924 -0.0020442777 0.00068018479 -0.0023434999 -0.004469518 -452.68924 0 534636 -452.68924 -452.68924 -0.0011489692 -0.0032836842 -0.00096311097 0.00079988758 -452.68924 0 Loop time of 1.67742 on 1 procs for 1012 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 = -452.686100219 -452.689239734 -452.689239734 Force two-norm initial, final = 0.826487 3.74935e-06 Force max component initial, final = 0.795852 3.49358e-06 Final line search alpha, max atom move = 1 3.49358e-06 Iterations, force evaluations = 1012 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3337 | 1.3337 | 1.3337 | 0.0 | 79.51 Neigh | 0.16602 | 0.16602 | 0.16602 | 0.0 | 9.90 Comm | 0.042799 | 0.042799 | 0.042799 | 0.0 | 2.55 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.07 Other | | 0.1335 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 244 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534636 -452.66646 -452.66646 234.00889 264.83293 56.995613 380.19813 -452.66646 0 534700 -452.66801 -452.66801 75.880129 131.43325 115.48563 -19.278498 -452.66801 0 534800 -452.66809 -452.66809 57.202429 64.281855 46.581646 60.743784 -452.66809 0 534900 -452.66813 -452.66813 -122.53407 -104.69066 -113.47218 -149.43938 -452.66813 0 535000 -452.66815 -452.66815 1.1403156 -0.95535482 -1.5587741 5.9350757 -452.66815 0 535100 -452.66815 -452.66815 -0.099263576 -0.35553035 1.0777636 -1.0200239 -452.66815 0 535200 -452.66815 -452.66815 0.30354755 0.73341868 0.22019035 -0.042966381 -452.66815 0 535300 -452.66815 -452.66815 0.78210651 1.7393045 0.25385387 0.35316116 -452.66815 0 535400 -452.66815 -452.66815 0.76024445 -0.65899426 0.41385076 2.5258768 -452.66815 0 535500 -452.66815 -452.66815 -0.036198622 -0.078236838 0.025502662 -0.05586169 -452.66815 0 535600 -452.66815 -452.66815 -0.053050037 -0.058363784 -0.082867258 -0.017919068 -452.66815 0 535643 -452.66815 -452.66815 0.014583706 0.0027320988 0.01463069 0.02638833 -452.66815 0 Loop time of 1.84567 on 1 procs for 1007 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 = -452.666458601 -452.668150793 -452.668150793 Force two-norm initial, final = 0.509464 3.3187e-05 Force max component initial, final = 0.404417 2.80703e-05 Final line search alpha, max atom move = 1 2.80703e-05 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3929 | 1.3929 | 1.3929 | 0.0 | 75.47 Neigh | 0.30429 | 0.30429 | 0.30429 | 0.0 | 16.49 Comm | 0.048182 | 0.048182 | 0.048182 | 0.0 | 2.61 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.07 Other | | 0.09883 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 338 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535643 -452.66272 -452.66272 208.03126 458.03236 11.141522 154.91989 -452.66272 0 535700 -452.66298 -452.66298 19.321002 16.883769 16.933155 24.146083 -452.66298 0 535800 -452.66299 -452.66299 1.5812262 1.8125787 1.9114699 1.0196298 -452.66299 0 535900 -452.66299 -452.66299 0.39665289 0.35525005 0.37189742 0.46281121 -452.66299 0 536000 -452.66299 -452.66299 -0.014688876 -0.03154469 -0.054197907 0.041675969 -452.66299 0 536100 -452.66299 -452.66299 -0.092169858 -0.0049896984 0.053255925 -0.3247758 -452.66299 0 536200 -452.66299 -452.66299 0.0039819911 0.016725909 -0.00078784027 -0.0039920954 -452.66299 0 536218 -452.66299 -452.66299 0.0010634323 -0.0023060283 0.0012402531 0.0042560722 -452.66299 0 Loop time of 0.892349 on 1 procs for 575 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 = -452.662718281 -452.662989449 -452.662989449 Force two-norm initial, final = 0.518019 1.01455e-05 Force max component initial, final = 0.487259 4.52825e-06 Final line search alpha, max atom move = 1 4.52825e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68724 | 0.68724 | 0.68724 | 0.0 | 77.01 Neigh | 0.084276 | 0.084276 | 0.084276 | 0.0 | 9.44 Comm | 0.019909 | 0.019909 | 0.019909 | 0.0 | 2.23 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.016836 | 0.016836 | 0.016836 | 0.0 | 1.89 Other | | 0.08395 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536218 -452.66331 -452.66331 22.781741 83.006772 -13.049336 -1.6122134 -452.66331 0 536300 -452.66333 -452.66333 0.23152524 -0.69422788 3.0347483 -1.6459447 -452.66333 0 536400 -452.66333 -452.66333 1.4885505 0.04968688 2.0380593 2.3779054 -452.66333 0 536500 -452.66333 -452.66333 0.082422024 0.13048019 0.19650664 -0.079720759 -452.66333 0 536600 -452.66333 -452.66333 0.046925504 0.041157173 0.045923224 0.053696116 -452.66333 0 536700 -452.66333 -452.66333 0.0014264314 -0.011544563 0.0010559991 0.014767858 -452.66333 0 536800 -452.66333 -452.66333 -0.0030463803 -0.0010527219 -0.002993333 -0.005093086 -452.66333 0 536814 -452.66333 -452.66333 -0.0014782494 -0.0017307145 -0.0015061929 -0.0011978406 -452.66333 0 Loop time of 0.8158 on 1 procs for 596 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 = -452.663307721 -452.663328694 -452.663328694 Force two-norm initial, final = 0.0907739 2.92469e-06 Force max component initial, final = 0.0883127 1.84124e-06 Final line search alpha, max atom move = 1 1.84124e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63325 | 0.63325 | 0.63325 | 0.0 | 77.62 Neigh | 0.020903 | 0.020903 | 0.020903 | 0.0 | 2.56 Comm | 0.019116 | 0.019116 | 0.019116 | 0.0 | 2.34 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.09 Other | | 0.1417 | | | 17.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 40 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 : 536814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536814 -452.67724 -452.67724 -339.76355 -654.87004 -49.594812 -314.82578 -452.67724 0 536900 -452.67797 -452.67797 -10.093231 -10.409009 -8.1112398 -11.759443 -452.67797 0 537000 -452.67798 -452.67798 -7.4430069 6.8148907 -19.104052 -10.039859 -452.67798 0 537100 -452.67799 -452.67799 -0.026023841 0.072109413 0.07253417 -0.22271511 -452.67799 0 537200 -452.67799 -452.67799 -0.67937556 -0.93377786 -0.42841924 -0.67592957 -452.67799 0 537300 -452.67799 -452.67799 0.0027195099 0.020549281 0.0097292355 -0.022119987 -452.67799 0 537326 -452.67799 -452.67799 -0.00019508799 -3.1444651e-05 -0.00039148853 -0.00016233078 -452.67799 0 Loop time of 0.786868 on 1 procs for 512 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 = -452.677235091 -452.677988679 -452.677988679 Force two-norm initial, final = 0.780755 1.78117e-06 Force max component initial, final = 0.696739 4.34653e-07 Final line search alpha, max atom move = 1 4.34653e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57603 | 0.57603 | 0.57603 | 0.0 | 73.21 Neigh | 0.093519 | 0.093519 | 0.093519 | 0.0 | 11.88 Comm | 0.037309 | 0.037309 | 0.037309 | 0.0 | 4.74 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.08 Other | | 0.0793 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 178 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537326 -452.70496 -452.70496 -143.48419 -107.40235 -58.271305 -264.77892 -452.70496 0 537400 -452.70538 -452.70538 -2.3187853 0.57798193 -1.5693195 -5.9650182 -452.70538 0 537500 -452.70539 -452.70539 -1.7555782 -2.3570681 -1.6604612 -1.2492053 -452.70539 0 537600 -452.70539 -452.70539 0.28913142 0.21055342 1.0843502 -0.42750934 -452.70539 0 537700 -452.70539 -452.70539 0.026764551 -0.065168193 0.047398955 0.098062892 -452.70539 0 537800 -452.70539 -452.70539 0.00038412557 0.011409892 -0.00074701438 -0.0095105011 -452.70539 0 537900 -452.70539 -452.70539 -0.01915312 -0.017089325 -0.016939017 -0.023431019 -452.70539 0 538000 -452.70539 -452.70539 -0.0059882269 -0.0061976404 -0.014287446 0.0025204054 -452.70539 0 538100 -452.70539 -452.70539 0.0049156964 0.0055976315 0.004756141 0.0043933165 -452.70539 0 538200 -452.70539 -452.70539 0.00017133488 0.00018505904 0.00021679372 0.00011215188 -452.70539 0 538300 -452.70539 -452.70539 8.2223207e-06 6.8546074e-06 7.8024114e-06 1.0009943e-05 -452.70539 0 538395 -452.70539 -452.70539 -2.9155077e-07 -4.3181468e-07 -3.5567828e-08 -4.0726981e-07 -452.70539 0 Loop time of 1.55515 on 1 procs for 1069 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 = -452.704956933 -452.705386386 -452.705386386 Force two-norm initial, final = 0.320497 6.76082e-10 Force max component initial, final = 0.281656 4.59311e-10 Final line search alpha, max atom move = 1 4.59311e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2578 | 1.2578 | 1.2578 | 0.0 | 80.88 Neigh | 0.098939 | 0.098939 | 0.098939 | 0.0 | 6.36 Comm | 0.063295 | 0.063295 | 0.063295 | 0.0 | 4.07 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 0.08 Other | | 0.1336 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 112 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 : 538395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538395 -452.73899 -452.73899 -150.96504 -31.13312 -80.680443 -341.08157 -452.73899 0 538400 -452.73915 -452.73915 371.31331 396.96398 509.25644 207.71952 -452.73915 0 538500 -452.73968 -452.73968 2.5207214 3.581768 3.4677418 0.51265449 -452.73968 0 538600 -452.73969 -452.73969 -0.46038094 0.73002836 -0.97521481 -1.1359564 -452.73969 0 538700 -452.73969 -452.73969 0.86886315 0.36233186 1.2989744 0.9452832 -452.73969 0 538800 -452.73969 -452.73969 0.27974879 0.083182361 1.038473 -0.28240904 -452.73969 0 538900 -452.73969 -452.73969 0.083836862 -0.017974941 0.37903652 -0.10955099 -452.73969 0 539000 -452.73969 -452.73969 -0.034705293 -0.034449195 -0.021225384 -0.048441301 -452.73969 0 539100 -452.73969 -452.73969 -0.041453325 -0.040155985 -0.042919979 -0.041284011 -452.73969 0 539200 -452.73969 -452.73969 0.0021055042 0.0016883729 0.00022727476 0.004400865 -452.73969 0 539293 -452.73969 -452.73969 -0.0027173063 -0.0049313031 -0.0031199645 -0.00010065117 -452.73969 0 Loop time of 1.43961 on 1 procs for 898 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 = -452.738986427 -452.739688334 -452.739688334 Force two-norm initial, final = 0.38794 8.80683e-06 Force max component initial, final = 0.362791 5.24441e-06 Final line search alpha, max atom move = 1 5.24441e-06 Iterations, force evaluations = 898 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.147 | 1.147 | 1.147 | 0.0 | 79.67 Neigh | 0.094112 | 0.094112 | 0.094112 | 0.0 | 6.54 Comm | 0.030732 | 0.030732 | 0.030732 | 0.0 | 2.13 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.07 Other | | 0.1666 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 208 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539293 -452.77832 -452.77832 -183.57359 -26.298628 -101.1397 -423.28245 -452.77832 0 539300 -452.7788 -452.7788 -469.42188 -497.67179 -598.90355 -311.69031 -452.7788 0 539400 -452.77941 -452.77941 19.563698 14.307326 28.007815 16.375952 -452.77941 0 539500 -452.77942 -452.77942 10.424773 9.053887 9.4235246 12.796908 -452.77942 0 539600 -452.77943 -452.77943 -0.24733296 -0.038589054 -0.28796212 -0.41544771 -452.77943 0 539669 -452.77943 -452.77943 0.017917937 0.029990247 0.019141771 0.0046217941 -452.77943 0 Loop time of 0.508382 on 1 procs for 376 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 = -452.778316634 -452.779425215 -452.779425215 Force two-norm initial, final = 0.480518 4.87553e-05 Force max component initial, final = 0.450183 3.18901e-05 Final line search alpha, max atom move = 1 3.18901e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31329 | 0.31329 | 0.31329 | 0.0 | 61.63 Neigh | 0.14336 | 0.14336 | 0.14336 | 0.0 | 28.20 Comm | 0.015721 | 0.015721 | 0.015721 | 0.0 | 3.09 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.08 Other | | 0.03549 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 164 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539669 -452.82227 -452.82227 -334.06676 -268.48103 -173.41033 -560.30892 -452.82227 0 539700 -452.82415 -452.82415 -24.118631 -12.461194 -6.620466 -53.274233 -452.82415 0 539800 -452.82431 -452.82431 2.2526938 9.4779674 0.50660908 -3.2264951 -452.82431 0 539900 -452.82432 -452.82432 -4.250954 -0.95208542 -10.707713 -1.0930636 -452.82432 0 540000 -452.82432 -452.82432 -0.1540844 0.095264112 1.0592552 -1.6167725 -452.82432 0 540100 -452.82432 -452.82432 -0.11325765 -0.088501251 -0.027171425 -0.22410026 -452.82432 0 540200 -452.82432 -452.82432 0.022128283 0.015690701 0.1190825 -0.068388354 -452.82432 0 540300 -452.82432 -452.82432 0.01736177 0.032996434 0.013065251 0.0060236256 -452.82432 0 540400 -452.82432 -452.82432 -4.4419766e-06 0.00014995086 -1.2698858e-05 -0.00015057793 -452.82432 0 540500 -452.82432 -452.82432 -2.4337007e-08 4.2909433e-07 3.4666573e-07 -8.4877108e-07 -452.82432 0 540569 -452.82432 -452.82432 -1.9559034e-08 -7.0987738e-08 -4.96069e-08 6.1917537e-08 -452.82432 0 Loop time of 1.30841 on 1 procs for 900 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 = -452.822274871 -452.824322466 -452.824322466 Force two-norm initial, final = 0.706876 3.98802e-10 Force max component initial, final = 0.595849 9.92805e-11 Final line search alpha, max atom move = 1 9.92805e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 79.97 Neigh | 0.09642 | 0.09642 | 0.09642 | 0.0 | 7.37 Comm | 0.031205 | 0.031205 | 0.031205 | 0.0 | 2.38 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.08 Other | | 0.1332 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 168 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540569 -452.8783 -452.8783 -325.39935 -243.28854 -163.41831 -569.4912 -452.8783 0 540600 -452.88123 -452.88123 111.70409 88.618327 197.883 48.610957 -452.88123 0 540700 -452.8817 -452.8817 1.21169 40.968451 27.975312 -65.308693 -452.8817 0 540800 -452.88172 -452.88172 1.8828112 1.7241077 1.5185682 2.4057578 -452.88172 0 540900 -452.88173 -452.88173 2.5408798 4.2607189 -2.1441577 5.5060782 -452.88173 0 541000 -452.88173 -452.88173 0.030142483 -0.16767973 -0.4968331 0.75494028 -452.88173 0 541100 -452.88173 -452.88173 -0.032456221 0.013648109 0.042961867 -0.15397864 -452.88173 0 541200 -452.88173 -452.88173 0.071521923 0.056103084 0.079471565 0.078991121 -452.88173 0 541243 -452.88173 -452.88173 -0.013800063 -0.0098619588 -0.020659072 -0.010879158 -452.88173 0 Loop time of 1.17964 on 1 procs for 674 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 = -452.878300408 -452.88172995 -452.88172995 Force two-norm initial, final = 0.705496 3.11698e-05 Force max component initial, final = 0.605491 2.19529e-05 Final line search alpha, max atom move = 1 2.19529e-05 Iterations, force evaluations = 674 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82478 | 0.82478 | 0.82478 | 0.0 | 69.92 Neigh | 0.19832 | 0.19832 | 0.19832 | 0.0 | 16.81 Comm | 0.030406 | 0.030406 | 0.030406 | 0.0 | 2.58 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.013062 | 0.013062 | 0.013062 | 0.0 | 1.11 Other | | 0.1129 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 303 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541243 -452.95332 -452.95332 -426.65985 -131.28716 -61.413958 -1087.2784 -452.95332 0 541300 -452.95801 -452.95801 -22.417419 -3.2182672 0.30670851 -64.340697 -452.95801 0 541400 -452.95854 -452.95854 -4.0843197 -11.912057 2.0266809 -2.3675831 -452.95854 0 541500 -452.95856 -452.95856 4.3429667 -4.7229173 13.865747 3.8860702 -452.95856 0 541600 -452.95857 -452.95857 3.3597849 5.1714523 3.7107507 1.1971516 -452.95857 0 541700 -452.95857 -452.95857 -0.12852584 -0.02681595 -0.0098950443 -0.34886652 -452.95857 0 541800 -452.95857 -452.95857 -0.81044289 1.3228129 -2.2977301 -1.4564115 -452.95857 0 541900 -452.95857 -452.95857 -0.013068644 0.20632772 -0.12878743 -0.11674621 -452.95857 0 542000 -452.95857 -452.95857 0.0029928865 0.0023945491 -0.0021884375 0.0087725479 -452.95857 0 542100 -452.95857 -452.95857 0.00045882328 0.00049714465 0.00047871808 0.00040060712 -452.95857 0 542200 -452.95857 -452.95857 1.543779e-06 -5.265119e-07 8.1548656e-06 -2.9970166e-06 -452.95857 0 542300 -452.95857 -452.95857 -3.3239677e-06 -2.3068161e-06 -4.3745145e-06 -3.2905726e-06 -452.95857 0 542400 -452.95857 -452.95857 -3.6924447e-08 -5.5643535e-08 -8.8720184e-10 -5.4242604e-08 -452.95857 0 542500 -452.95857 -452.95857 -3.540364e-08 8.4498661e-09 -5.3832712e-08 -6.0828076e-08 -452.95857 0 542527 -452.95857 -452.95857 7.9191057e-09 6.986721e-09 1.7415773e-08 -6.4517715e-10 -452.95857 0 Loop time of 1.99643 on 1 procs for 1284 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 = -452.953316496 -452.958573415 -452.958573415 Force two-norm initial, final = 1.18601 2.80275e-11 Force max component initial, final = 1.15565 1.85005e-11 Final line search alpha, max atom move = 1 1.85005e-11 Iterations, force evaluations = 1284 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4012 | 1.4012 | 1.4012 | 0.0 | 70.19 Neigh | 0.27626 | 0.27626 | 0.27626 | 0.0 | 13.84 Comm | 0.095093 | 0.095093 | 0.095093 | 0.0 | 4.76 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.07 Other | | 0.2222 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 299 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542527 -453.03701 -453.03701 -82.478758 192.35471 100.79585 -540.58683 -453.03701 0 542600 -453.03875 -453.03875 58.960754 46.801592 64.707225 65.373445 -453.03875 0 542700 -453.03887 -453.03887 -6.5323834 -7.0241369 -6.4596943 -6.1133188 -453.03887 0 542800 -453.03887 -453.03887 -2.2697186 -2.2654458 -2.6437017 -1.9000083 -453.03887 0 542900 -453.03887 -453.03887 -0.1767858 -0.96513099 -1.0363337 1.4711073 -453.03887 0 543000 -453.03887 -453.03887 0.037238606 0.044042412 0.041166509 0.026506896 -453.03887 0 543100 -453.03887 -453.03887 2.5219957e-05 3.412014e-05 3.2170814e-05 9.3689179e-06 -453.03887 0 543200 -453.03887 -453.03887 2.3879069e-08 -6.3059533e-08 2.5266454e-07 -1.179678e-07 -453.03887 0 543236 -453.03887 -453.03887 7.8411e-09 1.863419e-09 1.375328e-08 7.9066008e-09 -453.03887 0 Loop time of 0.932279 on 1 procs for 709 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 = -453.037006331 -453.038871336 -453.038871336 Force two-norm initial, final = 0.63741 3.66822e-11 Force max component initial, final = 0.574414 1.4611e-11 Final line search alpha, max atom move = 1 1.4611e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73296 | 0.73296 | 0.73296 | 0.0 | 78.62 Neigh | 0.080559 | 0.080559 | 0.080559 | 0.0 | 8.64 Comm | 0.02481 | 0.02481 | 0.02481 | 0.0 | 2.66 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.08 Other | | 0.09299 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 190 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543236 -453.11498 -453.11498 -32.460545 195.55041 11.551082 -304.48313 -453.11498 0 543300 -453.11608 -453.11608 -3.8107284 1.5086415 16.671389 -29.612215 -453.11608 0 543400 -453.11611 -453.11611 4.1920829 -1.1177163 0.93256742 12.761398 -453.11611 0 543500 -453.11612 -453.11612 -10.706077 -8.5244081 -10.604587 -12.989235 -453.11612 0 543600 -453.11612 -453.11612 -0.16074092 0.083845349 -0.20367227 -0.36239583 -453.11612 0 543700 -453.11612 -453.11612 -0.0012306258 -0.018070887 0.019186092 -0.0048070828 -453.11612 0 543800 -453.11612 -453.11612 0.00014693219 7.5879051e-05 0.00022545152 0.00013946601 -453.11612 0 543900 -453.11612 -453.11612 -1.6556097e-06 -2.3854721e-06 -2.9434161e-06 3.6205901e-07 -453.11612 0 543908 -453.11612 -453.11612 -6.5870101e-08 -5.7650146e-06 4.7481351e-06 8.1926918e-07 -453.11612 0 Loop time of 1.11451 on 1 procs for 672 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 = -453.114975697 -453.116124591 -453.116124591 Force two-norm initial, final = 0.406995 8.12382e-09 Force max component initial, final = 0.323509 6.1236e-09 Final line search alpha, max atom move = 1 6.1236e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82171 | 0.82171 | 0.82171 | 0.0 | 73.73 Neigh | 0.11348 | 0.11348 | 0.11348 | 0.0 | 10.18 Comm | 0.079663 | 0.079663 | 0.079663 | 0.0 | 7.15 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.07 Other | | 0.09879 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 199 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543908 -453.17781 -453.17781 87.041415 219.07663 -58.109641 100.15726 -453.17781 0 544000 -453.17834 -453.17834 -16.124697 -27.789192 -20.859093 0.27419252 -453.17834 0 544100 -453.17835 -453.17835 -3.7524 -2.5900852 -2.3262049 -6.34091 -453.17835 0 544200 -453.17837 -453.17837 -20.989609 -25.387711 -25.127912 -12.453205 -453.17837 0 544300 -453.17838 -453.17838 0.53380181 3.1401266 1.322746 -2.8614671 -453.17838 0 544400 -453.17838 -453.17838 -4.4240534 -4.7330024 -3.7718194 -4.7673383 -453.17838 0 544500 -453.17838 -453.17838 -0.05732944 0.10763624 0.1982392 -0.47786376 -453.17838 0 544600 -453.17838 -453.17838 -0.015528201 -0.12279346 -0.1189412 0.19515006 -453.17838 0 544700 -453.17838 -453.17838 1.2331799 -0.020050906 -1.3776897 5.0972803 -453.17838 0 544800 -453.17838 -453.17838 0.00022389184 -0.00029394588 -0.00027881465 0.0012444361 -453.17838 0 544836 -453.17838 -453.17838 -3.0348677e-05 0.0002026267 -0.00019367582 -9.9996917e-05 -453.17838 0 Loop time of 1.49307 on 1 procs for 928 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 = -453.177805245 -453.17838447 -453.17838447 Force two-norm initial, final = 0.281373 3.78675e-07 Force max component initial, final = 0.232755 2.15252e-07 Final line search alpha, max atom move = 1 2.15252e-07 Iterations, force evaluations = 928 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1138 | 1.1138 | 1.1138 | 0.0 | 74.60 Neigh | 0.19434 | 0.19434 | 0.19434 | 0.0 | 13.02 Comm | 0.046707 | 0.046707 | 0.046707 | 0.0 | 3.13 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.07 Other | | 0.137 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 320 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544836 -453.22435 -453.22435 76.449259 156.73358 -28.671414 101.28561 -453.22435 0 544900 -453.22507 -453.22507 -9.9566982 6.1823802 9.8896948 -45.94217 -453.22507 0 545000 -453.22517 -453.22517 -37.014876 -42.343075 -38.941836 -29.759718 -453.22517 0 545100 -453.22524 -453.22524 -4.6216889 -1.3792588 0.058227896 -12.544036 -453.22524 0 545200 -453.2253 -453.2253 1.027717 0.59682441 0.38914598 2.0971807 -453.2253 0 545300 -453.2253 -453.2253 -1.2650852 -0.684384 -1.8906634 -1.2202082 -453.2253 0 545400 -453.2253 -453.2253 0.10194281 0.012823693 0.14858763 0.14441711 -453.2253 0 545500 -453.2253 -453.2253 0.026644986 0.063896264 0.014973373 0.0010653217 -453.2253 0 545556 -453.2253 -453.2253 0.0050440022 0.01296394 0.035056171 -0.032888104 -453.2253 0 Loop time of 1.09674 on 1 procs for 720 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 = -453.224348798 -453.225298977 -453.225298977 Force two-norm initial, final = 0.216186 5.42317e-05 Force max component initial, final = 0.166527 3.72553e-05 Final line search alpha, max atom move = 1 3.72553e-05 Iterations, force evaluations = 720 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71345 | 0.71345 | 0.71345 | 0.0 | 65.05 Neigh | 0.2396 | 0.2396 | 0.2396 | 0.0 | 21.85 Comm | 0.060175 | 0.060175 | 0.060175 | 0.0 | 5.49 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.07 Other | | 0.08255 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 402 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545556 -453.24467 -453.24467 -217.02505 -146.63886 6.1060281 -510.54231 -453.24467 0 545600 -453.24561 -453.24561 -3.9267085 -7.8344086 -9.6928009 5.747084 -453.24561 0 545700 -453.24569 -453.24569 1.4921079 4.9364013 -14.894203 14.434125 -453.24569 0 545800 -453.24572 -453.24572 -17.933951 -10.25854 -11.598299 -31.945014 -453.24572 0 545900 -453.24573 -453.24573 8.3339459 9.2012844 11.183468 4.6170853 -453.24573 0 546000 -453.24573 -453.24573 0.57051501 0.083824115 -1.0846985 2.7124194 -453.24573 0 546100 -453.24574 -453.24574 0.50334638 0.033681313 -0.046641076 1.5229989 -453.24574 0 546200 -453.24574 -453.24574 -0.030468017 -0.052176025 0.074893055 -0.11412108 -453.24574 0 546300 -453.24574 -453.24574 0.0043670243 0.0039607925 0.0096478916 -0.00050761121 -453.24574 0 546345 -453.24574 -453.24574 -0.0040823103 -0.00924791 -0.0039055094 0.00090648851 -453.24574 0 Loop time of 1.61609 on 1 procs for 789 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 = -453.24467229 -453.245741935 -453.245741935 Force two-norm initial, final = 0.571392 1.09464e-05 Force max component initial, final = 0.542483 9.82512e-06 Final line search alpha, max atom move = 1 9.82512e-06 Iterations, force evaluations = 789 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1071 | 1.1071 | 1.1071 | 0.0 | 68.51 Neigh | 0.32619 | 0.32619 | 0.32619 | 0.0 | 20.18 Comm | 0.064053 | 0.064053 | 0.064053 | 0.0 | 3.96 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.05 Other | | 0.1177 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 338 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546345 -453.2355 -453.2355 89.998143 -23.173814 120.69905 172.46919 -453.2355 0 546400 -453.23594 -453.23594 6.4471733 6.3916807 -53.604969 66.554809 -453.23594 0 546500 -453.23602 -453.23602 -46.933327 -50.992561 -27.94724 -61.860179 -453.23602 0 546600 -453.23603 -453.23603 -1.658428 -2.3482731 -2.3740807 -0.25293031 -453.23603 0 546700 -453.23603 -453.23603 0.004139876 -0.47328892 -0.71935632 1.2050649 -453.23603 0 546800 -453.23603 -453.23603 -2.2486449 -2.107261 -2.7496627 -1.8890109 -453.23603 0 546900 -453.23603 -453.23603 0.16668592 0.099504813 0.35098362 0.049569342 -453.23603 0 547000 -453.23603 -453.23603 -0.0061030786 0.0019514395 -0.013707148 -0.0065535274 -453.23603 0 547100 -453.23603 -453.23603 -0.00052234968 -0.0026352673 0.0034477987 -0.0023795804 -453.23603 0 547200 -453.23603 -453.23603 -7.0216402e-06 1.0011937e-05 -2.937188e-05 -1.7049772e-06 -453.23603 0 547300 -453.23603 -453.23603 8.8046726e-07 -1.2935903e-05 -7.5355737e-06 2.3112878e-05 -453.23603 0 547389 -453.23603 -453.23603 2.0976503e-08 -1.8136639e-07 4.7812091e-07 -2.3382501e-07 -453.23603 0 Loop time of 1.1495 on 1 procs for 1044 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 = -453.235503369 -453.236034078 -453.236034078 Force two-norm initial, final = 0.230446 7.43509e-10 Force max component initial, final = 0.18324 5.07985e-10 Final line search alpha, max atom move = 1 5.07985e-10 Iterations, force evaluations = 1044 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79755 | 0.79755 | 0.79755 | 0.0 | 69.38 Neigh | 0.17895 | 0.17895 | 0.17895 | 0.0 | 15.57 Comm | 0.062342 | 0.062342 | 0.062342 | 0.0 | 5.42 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.09 Other | | 0.1095 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 196 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547389 -453.20477 -453.20477 -163.08598 -397.18833 -86.72529 -5.3443159 -453.20477 0 547400 -453.20529 -453.20529 17.916382 -2.3215125 -18.219054 74.289713 -453.20529 0 547500 -453.20578 -453.20578 -34.426303 -44.063991 18.173945 -77.388865 -453.20578 0 547600 -453.20582 -453.20582 32.465892 19.427099 26.896809 51.073769 -453.20582 0 547700 -453.20586 -453.20586 24.297903 0.015661131 29.195978 43.68207 -453.20586 0 547800 -453.20593 -453.20593 -1.4355677 -3.689309 -1.6863004 1.0689063 -453.20593 0 547900 -453.20593 -453.20593 -8.2732263 -8.9561524 -8.8973771 -6.9661493 -453.20593 0 548000 -453.20594 -453.20594 5.0160765 5.5335534 5.0516175 4.4630588 -453.20594 0 548100 -453.20594 -453.20594 0.046589739 -0.38341053 -0.27055552 0.79373526 -453.20594 0 548200 -453.20594 -453.20594 -0.022464951 -0.028655645 -0.0066183862 -0.032120821 -453.20594 0 548300 -453.20594 -453.20594 -0.0044693528 -0.0056125155 -0.0058317545 -0.0019637883 -453.20594 0 548400 -453.20594 -453.20594 -0.0091802818 -0.0018674301 -0.018421372 -0.0072520435 -453.20594 0 548441 -453.20594 -453.20594 0.0081076749 0.011862542 0.0048495361 0.0076109468 -453.20594 0 Loop time of 1.14176 on 1 procs for 1052 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 = -453.204771952 -453.205936569 -453.205936569 Force two-norm initial, final = 0.440441 1.70421e-05 Force max component initial, final = 0.422023 1.26046e-05 Final line search alpha, max atom move = 1 1.26046e-05 Iterations, force evaluations = 1052 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79061 | 0.79061 | 0.79061 | 0.0 | 69.25 Neigh | 0.17982 | 0.17982 | 0.17982 | 0.0 | 15.75 Comm | 0.038077 | 0.038077 | 0.038077 | 0.0 | 3.33 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.09 Other | | 0.132 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 437 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548441 -453.16049 -453.16049 -175.26154 -216.9064 -203.92655 -104.95167 -453.16049 0 548500 -453.16066 -453.16066 9.2906623 7.525667 9.8186984 10.527621 -453.16066 0 548600 -453.16067 -453.16067 -4.5692814 -6.00209 -5.397619 -2.3081353 -453.16067 0 548700 -453.16067 -453.16067 -0.55140992 1.0770875 -1.9197411 -0.81157616 -453.16067 0 548800 -453.16067 -453.16067 0.30252275 0.34253199 -0.050411629 0.6154479 -453.16067 0 548900 -453.16067 -453.16067 0.14428466 0.046202027 0.17534717 0.21130478 -453.16067 0 549000 -453.16067 -453.16067 0.011379619 0.024006357 -0.0096930315 0.01982553 -453.16067 0 549100 -453.16067 -453.16067 0.0012120184 0.0011030896 -6.3976672e-05 0.0025969422 -453.16067 0 549200 -453.16067 -453.16067 -1.1233018e-05 -1.115574e-05 6.8158502e-05 -9.0701816e-05 -453.16067 0 549300 -453.16067 -453.16067 -1.5423674e-08 1.1576018e-07 -1.551513e-07 -6.879894e-09 -453.16067 0 549332 -453.16067 -453.16067 -1.086831e-07 -1.167832e-07 -6.6933026e-08 -1.4233307e-07 -453.16067 0 Loop time of 0.857214 on 1 procs for 891 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 = -453.160491728 -453.160667054 -453.160667054 Force two-norm initial, final = 0.340945 2.13154e-10 Force max component initial, final = 0.230431 1.51193e-10 Final line search alpha, max atom move = 1 1.51193e-10 Iterations, force evaluations = 891 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69526 | 0.69526 | 0.69526 | 0.0 | 81.11 Neigh | 0.041363 | 0.041363 | 0.041363 | 0.0 | 4.83 Comm | 0.023628 | 0.023628 | 0.023628 | 0.0 | 2.76 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.10 Other | | 0.09596 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 549332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549332 -453.10354 -453.10354 22.557109 -121.9407 97.671555 91.940477 -453.10354 0 549400 -453.10438 -453.10438 1.0511625 6.5902431 2.6015102 -6.0382657 -453.10438 0 549500 -453.10439 -453.10439 -0.052277178 0.4250494 2.4920812 -3.0739621 -453.10439 0 549600 -453.1044 -453.1044 -17.254164 -19.343562 -6.9323361 -25.486593 -453.1044 0 549700 -453.10441 -453.10441 -2.1360676 -1.6186032 -1.7736724 -3.0159271 -453.10441 0 549800 -453.10441 -453.10441 0.3849815 0.36871971 0.47742523 0.30879958 -453.10441 0 549900 -453.10441 -453.10441 0.10061574 0.084685735 0.16049889 0.056662594 -453.10441 0 550000 -453.10441 -453.10441 0.20570969 0.076987913 0.20534782 0.33479333 -453.10441 0 550100 -453.10441 -453.10441 0.10004017 0.10477993 0.084870803 0.11046979 -453.10441 0 550200 -453.10441 -453.10441 0.041539166 0.079999467 0.022056784 0.022561248 -453.10441 0 550300 -453.10441 -453.10441 0.073493471 0.019264138 0.088780309 0.11243597 -453.10441 0 550381 -453.10441 -453.10441 -0.013521227 0.00079470501 -0.025797412 -0.015560973 -453.10441 0 Loop time of 1.25234 on 1 procs for 1049 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.103536884 -453.104408978 -453.104408978 Force two-norm initial, final = 0.2297 4.01772e-05 Force max component initial, final = 0.129533 2.74013e-05 Final line search alpha, max atom move = 1 2.74013e-05 Iterations, force evaluations = 1049 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0073 | 1.0073 | 1.0073 | 0.0 | 80.43 Neigh | 0.091338 | 0.091338 | 0.091338 | 0.0 | 7.29 Comm | 0.058526 | 0.058526 | 0.058526 | 0.0 | 4.67 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.08 Other | | 0.09405 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 181 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550381 -453.06294 -453.06294 95.747536 109.81172 -87.749315 265.18021 -453.06294 0 550400 -453.06349 -453.06349 -81.713991 -89.021266 -89.189375 -66.931331 -453.06349 0 550500 -453.06358 -453.06358 -0.13478454 0.5510339 0.95213548 -1.907523 -453.06358 0 550600 -453.06359 -453.06359 -1.70414 -1.0704436 -3.8639072 -0.17806916 -453.06359 0 550700 -453.06359 -453.06359 -0.064574719 0.18186443 -0.73387246 0.35828387 -453.06359 0 550800 -453.06359 -453.06359 -0.0075122324 -0.096345287 -0.16320407 0.23701266 -453.06359 0 550900 -453.06359 -453.06359 0.0022119522 0.0020493881 0.0023716277 0.0022148407 -453.06359 0 551000 -453.06359 -453.06359 0.0033985888 0.0048665756 0.0021278694 0.0032013214 -453.06359 0 551100 -453.06359 -453.06359 0.00025578545 0.00025946563 0.00024599686 0.00026189385 -453.06359 0 551200 -453.06359 -453.06359 -1.8610512e-07 -7.1353894e-07 -6.7537783e-08 2.2276137e-07 -453.06359 0 551289 -453.06359 -453.06359 2.4224584e-08 -8.961897e-09 2.0311332e-08 6.1324316e-08 -453.06359 0 Loop time of 1.06189 on 1 procs for 908 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 = -453.06294156 -453.063588958 -453.063588958 Force two-norm initial, final = 0.335061 8.13536e-11 Force max component initial, final = 0.281699 6.5137e-11 Final line search alpha, max atom move = 1 6.5137e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79243 | 0.79243 | 0.79243 | 0.0 | 74.62 Neigh | 0.093167 | 0.093167 | 0.093167 | 0.0 | 8.77 Comm | 0.053237 | 0.053237 | 0.053237 | 0.0 | 5.01 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.09 Other | | 0.122 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 144 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551289 -452.99342 -452.99342 157.89911 -34.271003 73.107461 434.86088 -452.99342 0 551300 -452.99469 -452.99469 21.533565 -73.24605 16.094519 121.75223 -452.99469 0 551400 -452.995 -452.995 9.0912641 8.7004795 7.2111387 11.362174 -452.995 0 551500 -452.99502 -452.99502 -0.60209817 -0.52815146 -0.097906425 -1.1802366 -452.99502 0 551600 -452.99502 -452.99502 1.7145628 3.6807064 0.78061077 0.68237135 -452.99502 0 551700 -452.99502 -452.99502 0.35936234 -0.073236242 0.73923955 0.41208371 -452.99502 0 551800 -452.99502 -452.99502 -0.063964807 0.018933413 -0.19410224 -0.016725597 -452.99502 0 551900 -452.99502 -452.99502 -0.050753567 -0.041205617 -0.0685174 -0.042537684 -452.99502 0 552000 -452.99502 -452.99502 -0.1534495 -0.17876535 -0.086972714 -0.19461044 -452.99502 0 552100 -452.99502 -452.99502 -0.00080376041 -0.0026635263 0.0015826866 -0.0013304416 -452.99502 0 552200 -452.99502 -452.99502 -0.00013531457 -9.4150977e-05 -9.6288206e-05 -0.00021550452 -452.99502 0 552300 -452.99502 -452.99502 -8.0560452e-06 -5.2221974e-06 -9.7628309e-06 -9.1831074e-06 -452.99502 0 552342 -452.99502 -452.99502 -4.5900137e-07 -4.5390881e-07 -4.5691438e-07 -4.6618092e-07 -452.99502 0 Loop time of 1.22274 on 1 procs for 1053 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 = -452.993417681 -452.995019499 -452.995019499 Force two-norm initial, final = 0.497819 9.19054e-10 Force max component initial, final = 0.461978 4.95171e-10 Final line search alpha, max atom move = 1 4.95171e-10 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96693 | 0.96693 | 0.96693 | 0.0 | 79.08 Neigh | 0.073091 | 0.073091 | 0.073091 | 0.0 | 5.98 Comm | 0.060348 | 0.060348 | 0.060348 | 0.0 | 4.94 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.08 Other | | 0.1211 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 180 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552342 -452.92337 -452.92337 297.42044 57.855614 260.42767 573.97803 -452.92337 0 552400 -452.92531 -452.92531 -57.25764 -66.859182 -70.151613 -34.762125 -452.92531 0 552500 -452.92541 -452.92541 -29.270258 -24.56421 -37.220302 -26.026262 -452.92541 0 552600 -452.92542 -452.92542 -0.41834278 -0.37014302 -0.9301535 0.045268178 -452.92542 0 552700 -452.92542 -452.92542 0.088531711 -0.24553225 -0.01818247 0.52930985 -452.92542 0 552800 -452.92542 -452.92542 4.7241885 5.5839493 1.7533116 6.8353047 -452.92542 0 552900 -452.92542 -452.92542 0.0091729399 0.011851212 0.0025239882 0.01314362 -452.92542 0 552921 -452.92542 -452.92542 -0.011471217 -0.026791584 0.012018052 -0.019640118 -452.92542 0 Loop time of 1.03429 on 1 procs for 579 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 = -452.923369193 -452.925415748 -452.925415748 Force two-norm initial, final = 0.698873 4.56866e-05 Force max component initial, final = 0.609832 2.84714e-05 Final line search alpha, max atom move = 1 2.84714e-05 Iterations, force evaluations = 579 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67056 | 0.67056 | 0.67056 | 0.0 | 64.83 Neigh | 0.19589 | 0.19589 | 0.19589 | 0.0 | 18.94 Comm | 0.035467 | 0.035467 | 0.035467 | 0.0 | 3.43 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.017275 | 0.017275 | 0.017275 | 0.0 | 1.67 Other | | 0.115 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 236 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552921 -452.86074 -452.86074 506.50681 406.64414 401.28232 711.59397 -452.86074 0 553000 -452.86373 -452.86373 19.881307 25.43547 15.842341 18.366109 -452.86373 0 553100 -452.8638 -452.8638 3.2088061 3.9227118 5.3100585 0.39364785 -452.8638 0 553200 -452.8638 -452.8638 0.42068604 0.48678378 0.95890806 -0.18363372 -452.8638 0 553300 -452.8638 -452.8638 0.65708104 0.635047 0.89500617 0.44118995 -452.8638 0 553400 -452.8638 -452.8638 -0.012035823 -0.0023708909 -0.034655032 0.00091845566 -452.8638 0 553500 -452.8638 -452.8638 -0.10897502 -0.034886814 -0.029814804 -0.26222346 -452.8638 0 553600 -452.8638 -452.8638 -0.024983326 -0.0087776219 -0.057845618 -0.0083267373 -452.8638 0 553700 -452.8638 -452.8638 -0.021129203 -0.033330924 -0.006526691 -0.023529993 -452.8638 0 553800 -452.8638 -452.8638 -2.5901115e-05 -2.5419346e-05 -4.0959763e-05 -1.1324236e-05 -452.8638 0 553900 -452.8638 -452.8638 -5.5248429e-06 -5.8654717e-06 -5.2736637e-06 -5.4353934e-06 -452.8638 0 554000 -452.8638 -452.8638 -3.5293572e-07 -4.9244597e-07 -2.7024214e-07 -2.9611905e-07 -452.8638 0 554100 -452.8638 -452.8638 -2.1089042e-08 -1.5974826e-08 -3.498018e-08 -1.231212e-08 -452.8638 0 554161 -452.8638 -452.8638 -1.8689381e-08 -2.1348166e-08 -2.6520269e-08 -8.1997096e-09 -452.8638 0 Loop time of 2.30026 on 1 procs for 1240 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 = -452.860744082 -452.863802237 -452.863802237 Force two-norm initial, final = 0.994155 4.21133e-11 Force max component initial, final = 0.756147 2.81925e-11 Final line search alpha, max atom move = 1 2.81925e-11 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8139 | 1.8139 | 1.8139 | 0.0 | 78.86 Neigh | 0.13167 | 0.13167 | 0.13167 | 0.0 | 5.72 Comm | 0.11136 | 0.11136 | 0.11136 | 0.0 | 4.84 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.06 Other | | 0.2416 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 162 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554161 -452.81408 -452.81408 290.15304 34.659606 274.42604 561.37347 -452.81408 0 554200 -452.81562 -452.81562 4.4352152 -6.3524057 -11.832297 31.490349 -452.81562 0 554300 -452.81576 -452.81576 6.5141104 7.2256374 8.01734 4.2993538 -452.81576 0 554400 -452.81579 -452.81579 0.062885236 0.56850026 -0.58956539 0.20972084 -452.81579 0 554500 -452.81579 -452.81579 0.66861449 0.075032764 1.2685265 0.66228424 -452.81579 0 554600 -452.81579 -452.81579 -0.0030334031 0.24895547 -0.18396357 -0.074092112 -452.81579 0 554700 -452.81579 -452.81579 0.065003567 0.070507211 0.052156352 0.072347138 -452.81579 0 554800 -452.81579 -452.81579 0.0036778123 -0.0033940578 -0.0019550541 0.016382549 -452.81579 0 554900 -452.81579 -452.81579 0.00045532231 -0.00026244477 -0.00027045274 0.0018988645 -452.81579 0 554918 -452.81579 -452.81579 2.5601905e-05 0.0014058003 0.0015457695 -0.002874764 -452.81579 0 Loop time of 1.14091 on 1 procs for 757 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 = -452.814079787 -452.815793436 -452.815793436 Force two-norm initial, final = 0.684723 9.99603e-06 Force max component initial, final = 0.596679 3.0551e-06 Final line search alpha, max atom move = 1 3.0551e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77293 | 0.77293 | 0.77293 | 0.0 | 67.75 Neigh | 0.22748 | 0.22748 | 0.22748 | 0.0 | 19.94 Comm | 0.025808 | 0.025808 | 0.025808 | 0.0 | 2.26 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.07 Other | | 0.1137 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 200 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554918 -452.77213 -452.77213 272.58235 37.801966 246.45814 533.48696 -452.77213 0 555000 -452.77343 -452.77343 -13.059525 -6.5345094 -6.4953952 -26.148672 -452.77343 0 555100 -452.77347 -452.77347 7.6748959 11.394419 12.924621 -1.2943519 -452.77347 0 555200 -452.77349 -452.77349 1.6638174 4.1236606 0.41964619 0.44814527 -452.77349 0 555300 -452.77349 -452.77349 0.069231897 -0.072558309 0.0060846539 0.27416934 -452.77349 0 555400 -452.77349 -452.77349 0.11119105 0.30666131 -0.086810239 0.11372208 -452.77349 0 555500 -452.77349 -452.77349 0.0014043375 -0.0035312238 0.0069229834 0.00082125291 -452.77349 0 555556 -452.77349 -452.77349 -0.0011802331 -0.0041031784 0.00092417302 -0.00036169395 -452.77349 0 Loop time of 1.2238 on 1 procs for 638 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 = -452.77213336 -452.773493068 -452.773493068 Force two-norm initial, final = 0.640516 9.42909e-06 Force max component initial, final = 0.567116 4.3629e-06 Final line search alpha, max atom move = 1 4.3629e-06 Iterations, force evaluations = 638 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80907 | 0.80907 | 0.80907 | 0.0 | 66.11 Neigh | 0.25541 | 0.25541 | 0.25541 | 0.0 | 20.87 Comm | 0.041372 | 0.041372 | 0.041372 | 0.0 | 3.38 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.06 Other | | 0.1171 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 272 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555556 -452.73879 -452.73879 303.65046 119.64885 221.03275 570.26978 -452.73879 0 555600 -452.74005 -452.74005 13.59705 83.884283 2.153934 -45.247066 -452.74005 0 555700 -452.74025 -452.74025 2.7769586 2.5578671 4.855441 0.91756767 -452.74025 0 555800 -452.74027 -452.74027 4.3910794 -3.4612721 12.722308 3.9122022 -452.74027 0 555900 -452.74027 -452.74027 2.5482883 3.3499796 5.0018553 -0.70697005 -452.74027 0 556000 -452.74027 -452.74027 2.196553 -2.647332 9.7804282 -0.54343726 -452.74027 0 556100 -452.74027 -452.74027 1.2748085 2.7585995 4.349478 -3.2836521 -452.74027 0 556200 -452.74027 -452.74027 -3.6864078 -4.8461082 -1.6201538 -4.5929616 -452.74027 0 556300 -452.74027 -452.74027 -0.26400767 -2.2737791 2.0087754 -0.52701933 -452.74027 0 556400 -452.74027 -452.74027 -0.40410448 -0.10828685 -0.54963906 -0.55438754 -452.74027 0 556500 -452.74027 -452.74027 -0.088201847 0.0030844714 -0.16773297 -0.099957041 -452.74027 0 556600 -452.74028 -452.74028 0.094228723 -0.0033623694 0.26771109 0.018337448 -452.74028 0 556700 -452.74028 -452.74028 0.0039413003 0.017071999 -0.01050334 0.0052552416 -452.74028 0 556800 -452.74028 -452.74028 -0.0035408315 -0.002886624 -0.0054926955 -0.002243175 -452.74028 0 556900 -452.74028 -452.74028 -0.0084865579 -0.0049159259 -0.0075126901 -0.013031058 -452.74028 0 557000 -452.74028 -452.74028 0.00039608355 -0.00053472944 -0.001233315 0.0029562951 -452.74028 0 557100 -452.74028 -452.74028 3.4099141e-05 0.00010540723 -0.00013150933 0.00012839952 -452.74028 0 557200 -452.74028 -452.74028 9.8857381e-05 -0.00015531336 0.00072843304 -0.00027654754 -452.74028 0 557300 -452.74028 -452.74028 3.7886321e-05 4.5190414e-05 2.2395578e-05 4.6072972e-05 -452.74028 0 557400 -452.74028 -452.74028 1.0949328e-07 -9.5304757e-08 4.2062916e-07 3.1554418e-09 -452.74028 0 557500 -452.74028 -452.74028 2.5009846e-08 1.2114776e-08 5.363228e-08 9.2824828e-09 -452.74028 0 557600 -452.74028 -452.74028 6.9816849e-09 1.5504003e-08 -5.0168546e-09 1.0457906e-08 -452.74028 0 557640 -452.74028 -452.74028 -7.743037e-09 -6.9838615e-09 -7.4858043e-09 -8.7594452e-09 -452.74028 0 Loop time of 2.5531 on 1 procs for 2084 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 = -452.738789756 -452.74027531 -452.74027531 Force two-norm initial, final = 0.673182 1.50736e-11 Force max component initial, final = 0.606303 9.31111e-12 Final line search alpha, max atom move = 1 9.31111e-12 Iterations, force evaluations = 2084 4176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9924 | 1.9924 | 1.9924 | 0.0 | 78.04 Neigh | 0.16551 | 0.16551 | 0.16551 | 0.0 | 6.48 Comm | 0.1141 | 0.1141 | 0.1141 | 0.0 | 4.47 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.02 Modify | 0.0019717 | 0.0019717 | 0.0019717 | 0.0 | 0.08 Other | | 0.2788 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 302 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557640 -452.72237 -452.72237 581.27538 625.7238 238.51851 879.58383 -452.72237 0 557700 -452.7242 -452.7242 9.1723542 16.073059 11.31574 0.12826371 -452.7242 0 557800 -452.72427 -452.72427 -5.5934755 -1.9371187 -1.9655708 -12.877737 -452.72427 0 557900 -452.72428 -452.72428 -2.9060142 2.6754841 -4.7516353 -6.6418914 -452.72428 0 558000 -452.72428 -452.72428 -1.4470681 -3.5539808 -4.2221955 3.4349719 -452.72428 0 558100 -452.72428 -452.72428 0.98399079 1.2615377 0.73461703 0.95581766 -452.72428 0 558200 -452.72428 -452.72428 0.11927433 -0.16348623 0.2745008 0.24680841 -452.72428 0 558300 -452.72428 -452.72428 0.015156855 0.0055793941 0.039160598 0.00073057211 -452.72428 0 558378 -452.72428 -452.72428 -0.059063211 -0.080012895 -0.040502786 -0.056673952 -452.72428 0 Loop time of 0.795304 on 1 procs for 738 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 = -452.722372145 -452.72428393 -452.72428393 Force two-norm initial, final = 1.18538 0.000113204 Force max component initial, final = 0.935345 8.5071e-05 Final line search alpha, max atom move = 1 8.5071e-05 Iterations, force evaluations = 738 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57727 | 0.57727 | 0.57727 | 0.0 | 72.58 Neigh | 0.12035 | 0.12035 | 0.12035 | 0.0 | 15.13 Comm | 0.02472 | 0.02472 | 0.02472 | 0.0 | 3.11 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.09 Other | | 0.07211 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 275 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558378 -452.72311 -452.72311 153.61495 12.51433 73.393256 374.93726 -452.72311 0 558400 -452.72378 -452.72378 188.05281 118.1429 246.03761 199.97792 -452.72378 0 558500 -452.72428 -452.72428 -32.883129 -38.606153 -23.494425 -36.548809 -452.72428 0 558600 -452.72434 -452.72434 -19.411412 -24.526816 -19.91492 -13.792498 -452.72434 0 558700 -452.72437 -452.72437 3.4427022 -2.6594173 -3.9519609 16.939485 -452.72437 0 558800 -452.7244 -452.7244 1.956624 -0.41416317 -0.9823948 7.2664299 -452.7244 0 558900 -452.72441 -452.72441 8.6135783 0.98700919 15.731045 9.1226809 -452.72441 0 559000 -452.72442 -452.72442 -0.2709408 -1.6217966 2.0612066 -1.2522325 -452.72442 0 559100 -452.72443 -452.72443 2.9175155 -0.11816649 -1.5786475 10.449361 -452.72443 0 559200 -452.72443 -452.72443 0.25833704 0.42590634 0.48394372 -0.13483894 -452.72443 0 559300 -452.72443 -452.72443 0.74903818 0.8925235 0.90218289 0.45240813 -452.72443 0 559400 -452.72443 -452.72443 -4.3285582 -4.6401866 -4.688699 -3.656789 -452.72443 0 559500 -452.72443 -452.72443 -0.047785067 -0.077804096 -0.050268377 -0.015282729 -452.72443 0 559600 -452.72443 -452.72443 -0.04432527 0.0099093097 -0.054258815 -0.088626303 -452.72443 0 559628 -452.72443 -452.72443 -0.053706973 -0.1194593 -0.04096725 -0.0006943732 -452.72443 0 Loop time of 1.97846 on 1 procs for 1250 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 = -452.723112104 -452.724430696 -452.724430696 Force two-norm initial, final = 0.411379 0.000156655 Force max component initial, final = 0.398802 0.000127105 Final line search alpha, max atom move = 1 0.000127105 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2074 | 1.2074 | 1.2074 | 0.0 | 61.03 Neigh | 0.4064 | 0.4064 | 0.4064 | 0.0 | 20.54 Comm | 0.12156 | 0.12156 | 0.12156 | 0.0 | 6.14 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.07 Other | | 0.2415 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 568 Dangerous builds = 414 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559628 -452.72862 -452.72862 -329.52693 -398.4422 -95.303409 -494.83517 -452.72862 0 559700 -452.72954 -452.72954 84.45195 116.4148 14.337795 122.60325 -452.72954 0 559800 -452.72961 -452.72961 -3.3555219 -4.3744304 -2.1487431 -3.5433922 -452.72961 0 559900 -452.72961 -452.72961 -2.879501 0.15865649 -10.039736 1.2425762 -452.72961 0 560000 -452.72962 -452.72962 0.80324706 -0.14743481 -0.46219034 3.0193663 -452.72962 0 560100 -452.72963 -452.72963 0.40874871 2.4134833 -0.16662442 -1.0206128 -452.72963 0 560200 -452.72963 -452.72963 1.7418118 0.93153256 2.4983252 1.7955776 -452.72963 0 560300 -452.72963 -452.72963 -1.0198088 -0.84157052 0.38537364 -2.6032294 -452.72963 0 560400 -452.72963 -452.72963 -0.0036029235 0.0077248377 -0.049770157 0.031236549 -452.72963 0 560500 -452.72963 -452.72963 -0.016719378 -0.018908443 -0.018917833 -0.012331859 -452.72963 0 560535 -452.72963 -452.72963 0.0068873927 0.0075953351 0.010262242 0.0028046007 -452.72963 0 Loop time of 1.05697 on 1 procs for 907 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.728622639 -452.729627914 -452.729627914 Force two-norm initial, final = 0.689125 1.43613e-05 Force max component initial, final = 0.526423 1.09131e-05 Final line search alpha, max atom move = 1 1.09131e-05 Iterations, force evaluations = 907 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7991 | 0.7991 | 0.7991 | 0.0 | 75.60 Neigh | 0.12232 | 0.12232 | 0.12232 | 0.0 | 11.57 Comm | 0.032819 | 0.032819 | 0.032819 | 0.0 | 3.10 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.10 Other | | 0.1015 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 264 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560535 -452.75027 -452.75027 -193.11443 -273.10715 -51.070527 -255.16561 -452.75027 0 560600 -452.75069 -452.75069 -23.556547 -17.424155 -17.661383 -35.584101 -452.75069 0 560700 -452.7507 -452.7507 4.2042711 4.7404952 4.9673338 2.9049844 -452.7507 0 560800 -452.75071 -452.75071 0.075191295 0.11557972 0.12896905 -0.018974885 -452.75071 0 560900 -452.75071 -452.75071 0.010132278 -0.005224491 0.018947811 0.016673514 -452.75071 0 561000 -452.75071 -452.75071 0.019195968 0.046103265 -0.016088157 0.027572797 -452.75071 0 561100 -452.75071 -452.75071 0.0021088649 0.0035150864 7.911434e-05 0.0027323939 -452.75071 0 561200 -452.75071 -452.75071 0.0017359854 -0.00084779633 0.0033029164 0.002752836 -452.75071 0 561300 -452.75071 -452.75071 -6.0671708e-06 0.00010289085 6.0473396e-06 -0.0001271397 -452.75071 0 561400 -452.75071 -452.75071 -1.3310918e-07 -1.1706728e-08 -1.4476387e-06 1.0600179e-06 -452.75071 0 561500 -452.75071 -452.75071 -6.0032477e-09 -1.7229125e-09 -2.5472177e-08 9.185346e-09 -452.75071 0 561522 -452.75071 -452.75071 -3.1433925e-09 2.5342468e-09 -4.0672298e-09 -7.8971945e-09 -452.75071 0 Loop time of 0.992679 on 1 procs for 987 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 = -452.750274125 -452.750705193 -452.750705193 Force two-norm initial, final = 0.408897 1.95425e-11 Force max component initial, final = 0.290486 8.39938e-12 Final line search alpha, max atom move = 1 8.39938e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77519 | 0.77519 | 0.77519 | 0.0 | 78.09 Neigh | 0.058702 | 0.058702 | 0.058702 | 0.0 | 5.91 Comm | 0.054881 | 0.054881 | 0.054881 | 0.0 | 5.53 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.12 Other | | 0.1025 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561522 -452.77909 -452.77909 -138.75664 -55.033238 -71.013186 -290.22349 -452.77909 0 561600 -452.7796 -452.7796 12.567031 12.751318 13.926823 11.022951 -452.7796 0 561700 -452.77962 -452.77962 -9.7218588 -12.846687 -13.215813 -3.1030767 -452.77962 0 561800 -452.77962 -452.77962 -0.013646115 0.028934095 -0.17849725 0.10862481 -452.77962 0 561900 -452.77962 -452.77962 -0.58197748 0.65266457 -1.5992659 -0.7993311 -452.77962 0 562000 -452.77962 -452.77962 0.040459977 0.057326653 0.0069893804 0.057063897 -452.77962 0 562100 -452.77962 -452.77962 -0.0088404751 -0.029809233 0.014140005 -0.010852197 -452.77962 0 562200 -452.77962 -452.77962 -0.0071664607 -0.011864535 0.00012022077 -0.009755068 -452.77962 0 562300 -452.77962 -452.77962 -0.00046678356 -0.00073685156 -0.00023598377 -0.00042751536 -452.77962 0 562400 -452.77962 -452.77962 -3.5240698e-06 -5.6784267e-06 -4.1943258e-07 -4.4743502e-06 -452.77962 0 562481 -452.77962 -452.77962 4.9681654e-06 5.1494067e-06 6.7590369e-06 2.9960525e-06 -452.77962 0 Loop time of 1.11727 on 1 procs for 959 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 = -452.779091927 -452.779618395 -452.779618395 Force two-norm initial, final = 0.33515 9.59523e-09 Force max component initial, final = 0.308659 7.18756e-09 Final line search alpha, max atom move = 1 7.18756e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90431 | 0.90431 | 0.90431 | 0.0 | 80.94 Neigh | 0.078076 | 0.078076 | 0.078076 | 0.0 | 6.99 Comm | 0.028726 | 0.028726 | 0.028726 | 0.0 | 2.57 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.09 Other | | 0.105 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 178 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562481 -452.8128 -452.8128 -166.43796 -31.422222 -98.115362 -369.7763 -452.8128 0 562500 -452.81346 -452.81346 -40.166113 -56.189026 -53.171631 -11.137681 -452.81346 0 562600 -452.81365 -452.81365 1.7943493 16.1595 -16.709541 5.9330896 -452.81365 0 562700 -452.81365 -452.81365 0.75816142 2.6660754 0.60216797 -0.99375914 -452.81365 0 562800 -452.81365 -452.81365 -0.21431444 -0.030606167 -0.28618934 -0.32614781 -452.81365 0 562900 -452.81365 -452.81365 -0.027037733 -0.071247393 -0.085433346 0.075567539 -452.81365 0 563000 -452.81365 -452.81365 -0.0056966873 0.0027149251 -0.0091845237 -0.010620463 -452.81365 0 563100 -452.81365 -452.81365 -0.0037760854 -0.0084889335 0.0010604184 -0.0038997411 -452.81365 0 563200 -452.81365 -452.81365 0.0014220008 -0.0015933209 0.0032930772 0.0025662461 -452.81365 0 563300 -452.81365 -452.81365 9.5758585e-05 0.00012447415 5.756219e-05 0.00010523942 -452.81365 0 563400 -452.81365 -452.81365 1.006452e-07 2.5509907e-07 -1.3499835e-07 1.8183488e-07 -452.81365 0 563500 -452.81365 -452.81365 -4.7654882e-08 -5.1023839e-08 -9.9085754e-09 -8.2032231e-08 -452.81365 0 563599 -452.81365 -452.81365 2.992187e-08 8.4689461e-08 1.1879724e-08 -6.8035741e-09 -452.81365 0 Loop time of 1.39468 on 1 procs for 1118 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 = -452.812796497 -452.813648507 -452.813648507 Force two-norm initial, final = 0.42329 9.43318e-11 Force max component initial, final = 0.393232 9.0047e-11 Final line search alpha, max atom move = 1 9.0047e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1489 | 1.1489 | 1.1489 | 0.0 | 82.38 Neigh | 0.066441 | 0.066441 | 0.066441 | 0.0 | 4.76 Comm | 0.031289 | 0.031289 | 0.031289 | 0.0 | 2.24 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.08 Other | | 0.1467 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 165 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563599 -452.85055 -452.85055 -343.91222 -320.20987 -184.97864 -526.54815 -452.85055 0 563600 -452.85059 -452.85059 71.804253 79.885651 188.69098 -53.163871 -452.85059 0 563700 -452.85234 -452.85234 -2.2176074 -4.108954 -4.1659632 1.6220949 -452.85234 0 563800 -452.85236 -452.85236 3.7640002 -2.4733443 1.5083916 12.256953 -452.85236 0 563900 -452.85237 -452.85237 -0.40398965 -0.94057262 -0.66852157 0.39712524 -452.85237 0 564000 -452.85237 -452.85237 0.0036820478 -0.040602817 0.084131534 -0.032482573 -452.85237 0 564100 -452.85237 -452.85237 0.0065826699 0.00055932212 0.014904329 0.0042843585 -452.85237 0 564200 -452.85237 -452.85237 0.0001070678 0.00013259375 0.00018637464 2.2350168e-06 -452.85237 0 564300 -452.85237 -452.85237 4.3838523e-05 0.00011651227 2.8202965e-05 -1.3199664e-05 -452.85237 0 564400 -452.85237 -452.85237 1.0440137e-06 5.1895592e-07 1.5561074e-06 1.0569777e-06 -452.85237 0 564500 -452.85237 -452.85237 -7.5417601e-09 1.7751979e-08 -2.8084834e-08 -1.2292425e-08 -452.85237 0 564507 -452.85237 -452.85237 -6.2147916e-09 -2.0452074e-08 7.7305469e-11 1.7303936e-09 -452.85237 0 Loop time of 1.28944 on 1 procs for 908 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 = -452.850545757 -452.852366446 -452.852366446 Force two-norm initial, final = 0.702845 2.7948e-11 Force max component initial, final = 0.559893 2.17455e-11 Final line search alpha, max atom move = 1 2.17455e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98113 | 0.98113 | 0.98113 | 0.0 | 76.09 Neigh | 0.078918 | 0.078918 | 0.078918 | 0.0 | 6.12 Comm | 0.041189 | 0.041189 | 0.041189 | 0.0 | 3.19 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.017601 | 0.017601 | 0.017601 | 0.0 | 1.36 Other | | 0.1704 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 184 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564507 -452.90212 -452.90212 -253.48045 -206.26644 -174.39093 -379.78398 -452.90212 0 564600 -452.90386 -452.90386 -10.444679 -1.8456263 3.1667594 -32.655169 -452.90386 0 564700 -452.90391 -452.90391 -34.739033 -41.108334 -37.51942 -25.589346 -452.90391 0 564800 -452.90392 -452.90392 2.1350049 1.4510493 0.98698506 3.9669804 -452.90392 0 564900 -452.90393 -452.90393 0.39354521 0.49362756 0.60635382 0.080654245 -452.90393 0 565000 -452.90393 -452.90393 -0.033415797 4.686966 -0.55064885 -4.2365645 -452.90393 0 565100 -452.90393 -452.90393 -0.3058589 -0.46600663 -0.37521971 -0.076350352 -452.90393 0 565200 -452.90393 -452.90393 0.037989955 0.019667244 0.040720514 0.053582106 -452.90393 0 565300 -452.90393 -452.90393 -0.025875177 -0.0084870306 -0.033431326 -0.035707173 -452.90393 0 565400 -452.90393 -452.90393 -0.00087019047 -0.0016630789 -0.0015799456 0.00063245303 -452.90393 0 565500 -452.90393 -452.90393 -0.0015307574 -0.00093118149 -0.0014370377 -0.002224053 -452.90393 0 565558 -452.90393 -452.90393 -0.00047621143 0.0001075224 -4.6045112e-05 -0.0014901116 -452.90393 0 Loop time of 1.55428 on 1 procs for 1051 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 = -452.902117702 -452.903927052 -452.903927052 Force two-norm initial, final = 0.520591 1.64253e-06 Force max component initial, final = 0.403752 1.58422e-06 Final line search alpha, max atom move = 1 1.58422e-06 Iterations, force evaluations = 1051 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 67.52 Neigh | 0.3163 | 0.3163 | 0.3163 | 0.0 | 20.35 Comm | 0.037492 | 0.037492 | 0.037492 | 0.0 | 2.41 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.07 Other | | 0.1497 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 325 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565558 -452.96088 -452.96088 -499.88601 -227.68938 -141.77454 -1130.1941 -452.96088 0 565600 -452.9658 -452.9658 3.6631497 -13.149626 -26.862467 51.001542 -452.9658 0 565700 -452.96667 -452.96667 -1.5590075 -2.6121505 -11.083294 9.0184221 -452.96667 0 565800 -452.96677 -452.96677 3.3842875 5.7349487 6.0289446 -1.6110307 -452.96677 0 565900 -452.96678 -452.96678 -1.7521935 -0.59675004 -6.7841883 2.1243579 -452.96678 0 566000 -452.96678 -452.96678 -4.5529887 -7.3287067 -5.4359108 -0.89434857 -452.96678 0 566100 -452.96679 -452.96679 -0.019013567 -0.010167776 0.23457103 -0.28144395 -452.96679 0 566185 -452.96679 -452.96679 0.0057333691 0.0048473685 0.01165809 0.00069464854 -452.96679 0 Loop time of 1.15371 on 1 procs for 627 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 = -452.960879396 -452.966785146 -452.966785146 Force two-norm initial, final = 1.25344 5.49816e-05 Force max component initial, final = 1.20129 2.10172e-05 Final line search alpha, max atom move = 1 2.10172e-05 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73746 | 0.73746 | 0.73746 | 0.0 | 63.92 Neigh | 0.29016 | 0.29016 | 0.29016 | 0.0 | 25.15 Comm | 0.043401 | 0.043401 | 0.043401 | 0.0 | 3.76 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.06 Other | | 0.08192 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 386 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566185 -453.03508 -453.03508 -269.60091 -2.918588 -95.383427 -710.50073 -453.03508 0 566200 -453.03662 -453.03662 -170.51045 -179.81074 -184.5965 -147.1241 -453.03662 0 566300 -453.03757 -453.03757 -5.1585161 -3.3209484 -2.8439251 -9.3106749 -453.03757 0 566400 -453.03764 -453.03764 8.7854143 11.876143 12.607454 1.8726457 -453.03764 0 566500 -453.03765 -453.03765 0.41513785 3.6274791 5.8127015 -8.1947671 -453.03765 0 566600 -453.03765 -453.03765 3.3270962 4.4661174 2.2434506 3.2717208 -453.03765 0 566700 -453.03765 -453.03765 -0.95363732 0.64334128 -2.0650703 -1.439183 -453.03765 0 566800 -453.03765 -453.03765 0.056096058 -0.099297538 0.17427555 0.093310157 -453.03765 0 566900 -453.03765 -453.03765 0.0053839965 0.041369811 -0.03673916 0.011521339 -453.03765 0 567000 -453.03765 -453.03765 -0.00011805044 -0.00017769662 -0.00032445786 0.00014800314 -453.03765 0 567100 -453.03765 -453.03765 -9.5644983e-05 -3.8659426e-05 -0.00010245918 -0.00014581634 -453.03765 0 567200 -453.03765 -453.03765 -2.1913889e-06 -1.9321577e-06 -2.3180485e-06 -2.3239607e-06 -453.03765 0 567300 -453.03765 -453.03765 3.5489237e-08 -5.4129615e-09 2.1981811e-07 -1.0793744e-07 -453.03765 0 567400 -453.03765 -453.03765 1.1741226e-09 5.8377852e-09 6.2135401e-09 -8.5289575e-09 -453.03765 0 567466 -453.03765 -453.03765 1.2188012e-09 5.0124059e-10 8.5676704e-10 2.2983959e-09 -453.03765 0 Loop time of 1.79972 on 1 procs for 1281 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 = -453.035083941 -453.037654685 -453.037654685 Force two-norm initial, final = 0.781139 3.56395e-12 Force max component initial, final = 0.754928 2.44281e-12 Final line search alpha, max atom move = 1 2.44281e-12 Iterations, force evaluations = 1281 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2005 | 1.2005 | 1.2005 | 0.0 | 66.70 Neigh | 0.34345 | 0.34345 | 0.34345 | 0.0 | 19.08 Comm | 0.046077 | 0.046077 | 0.046077 | 0.0 | 2.56 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.02 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.08 Other | | 0.208 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 384 Dangerous builds = 313 Displacing atoms ... WARNING: Using '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) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567466 -453.10195 -453.10195 -52.17643 187.06309 5.5179718 -349.11035 -453.10195 0 567500 -453.10276 -453.10276 5.6689588 -3.617174 -5.7265018 26.350552 -453.10276 0 567600 -453.10297 -453.10297 -32.540476 -21.469716 -29.454778 -46.696934 -453.10297 0 567700 -453.10298 -453.10298 -2.2877283 -1.1767533 -1.6215453 -4.0648863 -453.10298 0 567800 -453.10298 -453.10298 0.434056 0.4734426 0.44721478 0.38151062 -453.10298 0 567900 -453.10298 -453.10298 -0.276483 -0.7384487 0.11663879 -0.20763908 -453.10298 0 568000 -453.10298 -453.10298 -0.20467979 -0.4167549 0.099257726 -0.2965422 -453.10298 0 568100 -453.10298 -453.10298 -0.018698975 -0.0033465106 -0.038790702 -0.013959712 -453.10298 0 568200 -453.10298 -453.10298 -0.0018177744 0.0063092716 -0.014923962 0.0031613671 -453.10298 0 568300 -453.10298 -453.10298 -8.2671512e-05 0.0002274212 -0.0001363005 -0.00033913524 -453.10298 0 568400 -453.10298 -453.10298 -1.7425924e-05 4.4502082e-05 -8.642601e-05 -1.0353843e-05 -453.10298 0 568500 -453.10298 -453.10298 -1.6091752e-06 5.4544195e-06 -9.4253065e-06 -8.5663866e-07 -453.10298 0 568548 -453.10298 -453.10298 -1.172726e-06 -1.8493716e-06 -2.0165611e-06 3.4775465e-07 -453.10298 0 Loop time of 1.17568 on 1 procs for 1082 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 = -453.101951115 -453.102978239 -453.102978239 Force two-norm initial, final = 0.43781 4.29785e-09 Force max component initial, final = 0.370878 2.14216e-09 Final line search alpha, max atom move = 1 2.14216e-09 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9412 | 0.9412 | 0.9412 | 0.0 | 80.06 Neigh | 0.091584 | 0.091584 | 0.091584 | 0.0 | 7.79 Comm | 0.036161 | 0.036161 | 0.036161 | 0.0 | 3.08 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.10 Other | | 0.1053 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 200 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568548 -453.1594 -453.1594 177.93813 367.72459 107.68465 58.405146 -453.1594 0 568600 -453.1596 -453.1596 -0.54638329 -1.6524065 4.368679 -4.3554224 -453.1596 0 568700 -453.1596 -453.1596 0.87844755 0.82947423 0.94960029 0.85626812 -453.1596 0 568800 -453.1596 -453.1596 0.16809743 -0.0050414148 0.4186984 0.090635317 -453.1596 0 568900 -453.1596 -453.1596 0.00093623605 -0.0065250924 0.00038972726 0.0089440733 -453.1596 0 569000 -453.1596 -453.1596 0.0045903362 0.0029051066 0.002976199 0.0078897031 -453.1596 0 569100 -453.1596 -453.1596 0.0041031847 0.0043451736 0.004808262 0.0031561183 -453.1596 0 569200 -453.1596 -453.1596 0.0029248025 0.0042686598 0.0056691133 -0.0011633656 -453.1596 0 569300 -453.1596 -453.1596 6.805014e-06 0.00013077335 0.00013508773 -0.00024544604 -453.1596 0 569400 -453.1596 -453.1596 5.7070628e-07 2.1656783e-06 2.1177568e-07 -6.6533512e-07 -453.1596 0 569492 -453.1596 -453.1596 4.7430518e-08 3.6994865e-08 5.6964952e-08 4.8331738e-08 -453.1596 0 Loop time of 1.2812 on 1 procs for 944 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 = -453.159400367 -453.159599428 -453.159599428 Force two-norm initial, final = 0.416385 1.04871e-10 Force max component initial, final = 0.390633 6.05226e-11 Final line search alpha, max atom move = 1 6.05226e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0714 | 1.0714 | 1.0714 | 0.0 | 83.62 Neigh | 0.021119 | 0.021119 | 0.021119 | 0.0 | 1.65 Comm | 0.057275 | 0.057275 | 0.057275 | 0.0 | 4.47 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.07 Other | | 0.1303 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 42 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 : 569492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569492 -453.20516 -453.20516 410.07231 455.14495 13.942481 761.12949 -453.20516 0 569500 -453.2058 -453.2058 318.28219 161.34048 584.04791 209.45819 -453.2058 0 569600 -453.20654 -453.20654 -13.615774 -8.7571032 -5.4556443 -26.634576 -453.20654 0 569700 -453.20664 -453.20664 -5.5161905 -3.5670356 -1.9914713 -10.990065 -453.20664 0 569800 -453.20665 -453.20665 -0.78296156 -1.1046816 -1.3337583 0.089555193 -453.20665 0 569900 -453.20666 -453.20666 0.73911907 -0.56618474 -1.5801493 4.3636912 -453.20666 0 570000 -453.20667 -453.20667 -0.10532897 0.1361895 0.33185374 -0.78403015 -453.20667 0 570100 -453.20667 -453.20667 -4.6872515 -2.3887862 -0.035592648 -11.637376 -453.20667 0 570200 -453.20667 -453.20667 1.9790239 1.7229745 2.0456611 2.1684361 -453.20667 0 570300 -453.20667 -453.20667 -0.065678506 -0.070495325 -0.16584653 0.039306334 -453.20667 0 570400 -453.20667 -453.20667 -0.028452753 -0.028522043 -0.024886616 -0.031949599 -453.20667 0 570469 -453.20667 -453.20667 -0.0012835897 0.0046293059 -0.0069718377 -0.0015082375 -453.20667 0 Loop time of 1.39734 on 1 procs for 977 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 = -453.205156459 -453.206666081 -453.206666081 Force two-norm initial, final = 0.945696 9.16098e-06 Force max component initial, final = 0.80861 7.41073e-06 Final line search alpha, max atom move = 1 7.41073e-06 Iterations, force evaluations = 977 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96916 | 0.96916 | 0.96916 | 0.0 | 69.36 Neigh | 0.28057 | 0.28057 | 0.28057 | 0.0 | 20.08 Comm | 0.03638 | 0.03638 | 0.03638 | 0.0 | 2.60 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.07 Other | | 0.11 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 388 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570469 -453.22776 -453.22776 -229.59286 -111.29846 -19.27467 -558.20546 -453.22776 0 570500 -453.22844 -453.22844 -1.1875275 6.422057 -18.996859 9.0122193 -453.22844 0 570600 -453.22863 -453.22863 -3.0474628 -3.3645024 -3.394253 -2.383633 -453.22863 0 570700 -453.22864 -453.22864 1.337198 5.6967602 -0.42500866 -1.2601575 -453.22864 0 570800 -453.22864 -453.22864 -0.84795869 -0.93286096 -0.95730732 -0.6537078 -453.22864 0 570900 -453.22864 -453.22864 -4.6684599 -2.7705048 -4.9760911 -6.2587838 -453.22864 0 571000 -453.22864 -453.22864 -0.055227251 0.012527681 -0.062093787 -0.11611564 -453.22864 0 571089 -453.22864 -453.22864 0.014225269 0.0083708814 0.022245369 0.012059557 -453.22864 0 Loop time of 0.775777 on 1 procs for 620 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 = -453.227760249 -453.228644103 -453.228644103 Force two-norm initial, final = 0.609902 2.83587e-05 Force max component initial, final = 0.593153 2.36322e-05 Final line search alpha, max atom move = 1 2.36322e-05 Iterations, force evaluations = 620 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57831 | 0.57831 | 0.57831 | 0.0 | 74.55 Neigh | 0.10284 | 0.10284 | 0.10284 | 0.0 | 13.26 Comm | 0.022529 | 0.022529 | 0.022529 | 0.0 | 2.90 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.09 Other | | 0.07129 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 201 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571089 -453.22121 -453.22121 176.96829 52.845006 104.24603 373.81383 -453.22121 0 571100 -453.22148 -453.22148 38.57957 33.217697 45.877681 36.643332 -453.22148 0 571200 -453.2217 -453.2217 1.1621247 -3.5584784 -4.2266888 11.271541 -453.2217 0 571300 -453.22172 -453.22172 -1.0962518 -3.8685206 5.8699405 -5.2901754 -453.22172 0 571400 -453.22172 -453.22172 -12.853802 -2.5795589 -12.244779 -23.737069 -453.22172 0 571500 -453.22173 -453.22173 -1.8958126 -1.8749447 -0.49499135 -3.3175016 -453.22173 0 571600 -453.22173 -453.22173 -5.3026144 -5.8162106 -4.1525095 -5.939123 -453.22173 0 571700 -453.22173 -453.22173 -0.16680674 -1.0735358 -1.1495416 1.7226571 -453.22173 0 571800 -453.22173 -453.22173 -0.039620024 -0.066852989 0.01694177 -0.068948852 -453.22173 0 571900 -453.22173 -453.22173 0.021073563 0.01569896 0.017191387 0.030330342 -453.22173 0 571915 -453.22173 -453.22173 -0.0041753627 -0.0041500183 -0.0020259116 -0.0063501581 -453.22173 0 Loop time of 1.02684 on 1 procs for 826 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 = -453.221206607 -453.221729192 -453.221729192 Force two-norm initial, final = 0.420602 8.53046e-06 Force max component initial, final = 0.397172 6.74639e-06 Final line search alpha, max atom move = 1 6.74639e-06 Iterations, force evaluations = 826 1691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73205 | 0.73205 | 0.73205 | 0.0 | 71.29 Neigh | 0.1847 | 0.1847 | 0.1847 | 0.0 | 17.99 Comm | 0.032944 | 0.032944 | 0.032944 | 0.0 | 3.21 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.09 Other | | 0.07604 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 350 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571915 -453.18562 -453.18562 -87.935316 -79.099039 22.715642 -207.42255 -453.18562 0 572000 -453.18605 -453.18605 8.1901877 4.5324499 -18.083389 38.121503 -453.18605 0 572100 -453.18609 -453.18609 -1.8215985 1.0656941 2.0271938 -8.5576836 -453.18609 0 572200 -453.1861 -453.1861 23.707369 23.702326 8.0069092 39.412871 -453.1861 0 572300 -453.1861 -453.1861 14.17626 22.057039 28.786013 -8.3142708 -453.1861 0 572400 -453.18612 -453.18612 -2.9198941 0.2975408 0.59902038 -9.6562435 -453.18612 0 572500 -453.18612 -453.18612 1.0498706 -0.076594897 0.87794818 2.3482587 -453.18612 0 572600 -453.18612 -453.18612 -1.8437203 -2.0845253 -1.8363619 -1.6102738 -453.18612 0 572700 -453.18612 -453.18612 0.035615966 0.039593389 0.013965858 0.05328865 -453.18612 0 572800 -453.18612 -453.18612 0.007901927 0.0086379567 0.0064641375 0.0086036869 -453.18612 0 572900 -453.18612 -453.18612 0.00020673594 -0.00025988232 6.9679864e-05 0.00081041027 -453.18612 0 573000 -453.18612 -453.18612 -0.00059735929 -0.00055473839 -0.00061664287 -0.00062069662 -453.18612 0 573100 -453.18612 -453.18612 -8.583461e-09 6.3486904e-08 -4.5487209e-08 -4.3750078e-08 -453.18612 0 573200 -453.18612 -453.18612 9.586e-09 2.249435e-08 -1.4985034e-08 2.1248684e-08 -453.18612 0 573202 -453.18612 -453.18612 -8.3193493e-09 -7.7332144e-09 -4.9799517e-09 -1.2244882e-08 -453.18612 0 Loop time of 2.00151 on 1 procs for 1287 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 = -453.185624277 -453.186123692 -453.186123692 Force two-norm initial, final = 0.24672 1.76461e-11 Force max component initial, final = 0.220398 1.30122e-11 Final line search alpha, max atom move = 1 1.30122e-11 Iterations, force evaluations = 1287 2603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5092 | 1.5092 | 1.5092 | 0.0 | 75.40 Neigh | 0.26279 | 0.26279 | 0.26279 | 0.0 | 13.13 Comm | 0.074028 | 0.074028 | 0.074028 | 0.0 | 3.70 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.02 Modify | 0.0014346 | 0.0014346 | 0.0014346 | 0.0 | 0.07 Other | | 0.1538 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 428 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573202 -453.13466 -453.13466 -268.56398 -320.25391 -211.85304 -273.58498 -453.13466 0 573300 -453.13504 -453.13504 0.37483342 1.5739856 1.9794389 -2.4289243 -453.13504 0 573400 -453.13505 -453.13505 0.48538773 -0.11609521 -0.80593613 2.3781945 -453.13505 0 573500 -453.13505 -453.13505 -0.33633054 -1.1604939 0.82369592 -0.67219362 -453.13505 0 573600 -453.13505 -453.13505 -2.3046204 -2.5698059 -2.1690207 -2.1750344 -453.13505 0 573700 -453.13505 -453.13505 -0.013752702 -0.0082156262 0.0040039657 -0.037046446 -453.13505 0 573800 -453.13505 -453.13505 -0.016841124 -0.0091719462 -0.0086573279 -0.032694098 -453.13505 0 573837 -453.13505 -453.13505 0.002910398 0.0047686901 0.0051528004 -0.0011902966 -453.13505 0 Loop time of 0.96144 on 1 procs for 635 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 = -453.134662103 -453.135054555 -453.135054555 Force two-norm initial, final = 0.506032 1.16163e-05 Force max component initial, final = 0.340272 5.474e-06 Final line search alpha, max atom move = 1 5.474e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73245 | 0.73245 | 0.73245 | 0.0 | 76.18 Neigh | 0.11876 | 0.11876 | 0.11876 | 0.0 | 12.35 Comm | 0.021428 | 0.021428 | 0.021428 | 0.0 | 2.23 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.016767 | 0.016767 | 0.016767 | 0.0 | 1.74 Other | | 0.07193 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 164 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 : 573837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573837 -453.07367 -453.07367 -37.604995 -205.34562 -79.029105 171.55974 -453.07367 0 573900 -453.07434 -453.07434 -3.5978773 -5.6224127 -6.1430477 0.97182851 -453.07434 0 574000 -453.07435 -453.07435 0.41791513 1.0521323 0.61007763 -0.40846459 -453.07435 0 574100 -453.07435 -453.07435 0.33066061 0.57291636 0.42073455 -0.0016690759 -453.07435 0 574200 -453.07435 -453.07435 -0.18303159 2.1899063 -2.2309803 -0.5080207 -453.07435 0 574300 -453.07435 -453.07435 0.00043011543 0.0021130909 -0.00010869659 -0.00071404808 -453.07435 0 574400 -453.07435 -453.07435 3.0187271e-05 2.8660641e-05 -3.9010247e-05 0.00010091142 -453.07435 0 574487 -453.07435 -453.07435 -7.2112364e-06 1.549491e-06 -4.9705268e-05 2.6522068e-05 -453.07435 0 Loop time of 0.908015 on 1 procs for 650 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 = -453.073670298 -453.074347059 -453.074347059 Force two-norm initial, final = 0.31806 6.01653e-08 Force max component initial, final = 0.218152 5.28057e-08 Final line search alpha, max atom move = 1 5.28057e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72119 | 0.72119 | 0.72119 | 0.0 | 79.43 Neigh | 0.051383 | 0.051383 | 0.051383 | 0.0 | 5.66 Comm | 0.044966 | 0.044966 | 0.044966 | 0.0 | 4.95 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.07 Other | | 0.08968 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574487 -453.00426 -453.00426 139.45351 -68.096846 62.184657 424.27271 -453.00426 0 574500 -453.00557 -453.00557 33.066916 168.0121 -74.459574 5.6482249 -453.00557 0 574600 -453.00576 -453.00576 9.2709034 6.9850412 11.314307 9.5133623 -453.00576 0 574700 -453.00578 -453.00578 -2.8957822 2.6995646 1.6266317 -13.013543 -453.00578 0 574800 -453.00579 -453.00579 -1.3546825 -1.9489166 -0.83053147 -1.2845994 -453.00579 0 574900 -453.00579 -453.00579 -0.19309274 -0.19180468 -0.15331608 -0.23415746 -453.00579 0 575000 -453.00579 -453.00579 -0.0073061019 -0.0047335438 -0.0096804184 -0.0075043435 -453.00579 0 575100 -453.00579 -453.00579 -0.012222076 -0.0061905016 -0.014660638 -0.01581509 -453.00579 0 575200 -453.00579 -453.00579 0.0048865282 0.020875323 -0.0090452958 0.0028295577 -453.00579 0 575300 -453.00579 -453.00579 6.8366638e-05 5.3642246e-05 9.0336906e-05 6.1120763e-05 -453.00579 0 575400 -453.00579 -453.00579 -4.4539063e-06 -8.6529203e-06 -7.1590413e-06 2.4502429e-06 -453.00579 0 575500 -453.00579 -453.00579 5.4254234e-09 2.6877247e-08 4.9213839e-08 -5.9814816e-08 -453.00579 0 575600 -453.00579 -453.00579 -2.7653703e-08 -2.3636732e-08 6.2859224e-08 -1.221836e-07 -453.00579 0 575687 -453.00579 -453.00579 -3.3048942e-09 -2.7583601e-09 -2.3876309e-09 -4.7686916e-09 -453.00579 0 Loop time of 1.40952 on 1 procs for 1200 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 = -453.004255233 -453.005785772 -453.005785772 Force two-norm initial, final = 0.488946 7.41602e-12 Force max component initial, final = 0.450731 5.06516e-12 Final line search alpha, max atom move = 1 5.06516e-12 Iterations, force evaluations = 1200 2415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 81.89 Neigh | 0.071561 | 0.071561 | 0.071561 | 0.0 | 5.08 Comm | 0.046795 | 0.046795 | 0.046795 | 0.0 | 3.32 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.09 Other | | 0.1355 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 164 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575687 -452.93207 -452.93207 221.96384 12.487434 110.45109 542.95299 -452.93207 0 575700 -452.93377 -452.93377 44.164678 95.711421 -116.60989 153.39251 -452.93377 0 575800 -452.93406 -452.93406 5.565921 14.410416 6.6523069 -4.3649601 -452.93406 0 575900 -452.93409 -452.93409 0.15530664 2.8370378 2.8511368 -5.2222547 -452.93409 0 576000 -452.93409 -452.93409 -0.25521707 -0.28079611 -0.25415942 -0.23069569 -452.93409 0 576100 -452.93409 -452.93409 0.034690713 0.2233826 0.21706423 -0.33637469 -452.93409 0 576172 -452.93409 -452.93409 -0.0014369184 -0.023091996 0.0036051696 0.015176071 -452.93409 0 Loop time of 0.432716 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.932072739 -452.934088397 -452.934088397 Force two-norm initial, final = 0.616218 3.99797e-05 Force max component initial, final = 0.576863 2.45406e-05 Final line search alpha, max atom move = 1 2.45406e-05 Iterations, force evaluations = 485 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30675 | 0.30675 | 0.30675 | 0.0 | 70.89 Neigh | 0.072412 | 0.072412 | 0.072412 | 0.0 | 16.73 Comm | 0.016258 | 0.016258 | 0.016258 | 0.0 | 3.76 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.11 Other | | 0.03673 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 188 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 : 576172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576172 -452.86381 -452.86381 337.49827 216.98941 162.03021 633.47519 -452.86381 0 576200 -452.86612 -452.86612 -10.93106 -2.1612531 -13.847457 -16.784471 -452.86612 0 576300 -452.86629 -452.86629 -15.104116 -12.920104 -15.043594 -17.348649 -452.86629 0 576400 -452.8663 -452.8663 -0.48543928 -0.45684397 -0.44430108 -0.55517281 -452.8663 0 576500 -452.8663 -452.8663 -3.6635678 -1.8114592 -6.1288835 -3.0503607 -452.8663 0 576600 -452.8663 -452.8663 -0.49975391 0.31626594 -1.559259 -0.25626866 -452.8663 0 576700 -452.8663 -452.8663 -0.016176173 -0.012426317 -0.018184608 -0.017917595 -452.8663 0 576800 -452.8663 -452.8663 0.00067978875 0.00071386477 0.00055507921 0.00077042226 -452.8663 0 576900 -452.8663 -452.8663 -4.2659766e-07 -1.564007e-07 1.1704646e-06 -2.2938569e-06 -452.8663 0 577000 -452.8663 -452.8663 7.2455511e-07 3.8407706e-07 2.206639e-07 1.5689244e-06 -452.8663 0 577100 -452.8663 -452.8663 3.9426244e-08 -2.3263767e-09 1.8357485e-08 1.0224762e-07 -452.8663 0 577141 -452.8663 -452.8663 1.002517e-08 2.5697921e-08 5.0799355e-09 -7.0234673e-10 -452.8663 0 Loop time of 0.924909 on 1 procs for 969 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 = -452.863809859 -452.866302306 -452.866302306 Force two-norm initial, final = 0.757983 2.93741e-11 Force max component initial, final = 0.673126 2.73113e-11 Final line search alpha, max atom move = 1 2.73113e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73726 | 0.73726 | 0.73726 | 0.0 | 79.71 Neigh | 0.074597 | 0.074597 | 0.074597 | 0.0 | 8.07 Comm | 0.032237 | 0.032237 | 0.032237 | 0.0 | 3.49 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.03 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.10 Other | | 0.07969 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 196 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577141 -452.8117 -452.8117 376.07423 309.13966 175.32262 643.76043 -452.8117 0 577200 -452.81391 -452.81391 9.1059957 -49.304335 0.22608285 76.396239 -452.81391 0 577300 -452.81402 -452.81402 -6.5753385 -4.8392114 -5.7888942 -9.0979098 -452.81402 0 577400 -452.81403 -452.81403 -5.5185316 -5.7098027 -5.8647758 -4.9810161 -452.81403 0 577500 -452.81403 -452.81403 -1.8270703 -3.5169632 -3.9226079 1.9583602 -452.81403 0 577600 -452.81403 -452.81403 -0.58469961 1.3512719 -0.95559965 -2.1497711 -452.81403 0 577700 -452.81403 -452.81403 -0.17284158 0.025829293 -0.55731279 0.012958763 -452.81403 0 577800 -452.81403 -452.81403 0.0041621333 -0.042484958 0.13499658 -0.080025217 -452.81403 0 577810 -452.81403 -452.81403 0.017853121 0.019716934 0.018550708 0.015291721 -452.81403 0 Loop time of 0.725059 on 1 procs for 669 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 = -452.811703154 -452.814028067 -452.814028067 Force two-norm initial, final = 0.803409 3.72577e-05 Force max component initial, final = 0.684193 2.09586e-05 Final line search alpha, max atom move = 1 2.09586e-05 Iterations, force evaluations = 669 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52139 | 0.52139 | 0.52139 | 0.0 | 71.91 Neigh | 0.09795 | 0.09795 | 0.09795 | 0.0 | 13.51 Comm | 0.038499 | 0.038499 | 0.038499 | 0.0 | 5.31 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.09 Other | | 0.06642 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 240 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577810 -452.7665 -452.7665 217.55635 28.238339 96.881222 527.5495 -452.7665 0 577900 -452.76787 -452.76787 1.6620265 -1.109828 0.16396388 5.9319437 -452.76787 0 578000 -452.7679 -452.7679 -2.9805322 -3.1846618 -3.2351106 -2.5218244 -452.7679 0 578100 -452.76791 -452.76791 2.3867911 1.2202122 1.3153128 4.6248484 -452.76791 0 578200 -452.76791 -452.76791 -1.9551946 -2.0082345 -1.8725236 -1.9848258 -452.76791 0 578300 -452.76791 -452.76791 -0.36305816 0.30296675 -0.41031984 -0.98182139 -452.76791 0 578400 -452.76791 -452.76791 -0.016728792 -0.037179322 -0.02668914 0.013682086 -452.76791 0 578500 -452.76791 -452.76791 0.018467042 0.0095080337 0.027235211 0.018657881 -452.76791 0 578581 -452.76791 -452.76791 5.2094916e-06 6.2262067e-05 -0.00016107145 0.00011443786 -452.76791 0 Loop time of 0.661676 on 1 procs for 771 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 = -452.766498868 -452.767912152 -452.767912152 Force two-norm initial, final = 0.586879 7.12018e-07 Force max component initial, final = 0.560802 1.76446e-07 Final line search alpha, max atom move = 1 1.76446e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50663 | 0.50663 | 0.50663 | 0.0 | 76.57 Neigh | 0.070276 | 0.070276 | 0.070276 | 0.0 | 10.62 Comm | 0.023186 | 0.023186 | 0.023186 | 0.0 | 3.50 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.11 Other | | 0.06067 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 181 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578581 -452.72867 -452.72867 236.54589 65.924772 96.775746 546.93716 -452.72867 0 578600 -452.72964 -452.72964 12.941733 -29.525658 92.194946 -23.844088 -452.72964 0 578700 -452.73002 -452.73002 2.9158027 32.690472 -13.938397 -10.004667 -452.73002 0 578800 -452.73004 -452.73004 -9.9622447 -7.8063406 -6.9194662 -15.160927 -452.73004 0 578900 -452.73006 -452.73006 -1.8755434 -3.4329103 -2.2292478 0.035527851 -452.73006 0 579000 -452.73006 -452.73006 3.650551 2.2984603 2.6736017 5.9795911 -452.73006 0 579100 -452.73006 -452.73006 -0.88856197 -0.61420397 -0.74963711 -1.3018448 -452.73006 0 579200 -452.73006 -452.73006 -0.5436647 0.30124787 -0.89484775 -1.0373942 -452.73006 0 579300 -452.73006 -452.73006 -0.0032101361 -0.013300589 -0.017699546 0.021369726 -452.73006 0 579400 -452.73006 -452.73006 -0.0068821091 -0.0062512981 -0.006707698 -0.0076873312 -452.73006 0 579500 -452.73006 -452.73006 -0.0026014675 -0.0025104628 -0.0037448774 -0.0015490624 -452.73006 0 579600 -452.73006 -452.73006 -0.0037955553 -0.0066846784 -0.004951942 0.00024995438 -452.73006 0 579700 -452.73006 -452.73006 -3.8644116e-05 -2.6964585e-05 0.00072570059 -0.00081466835 -452.73006 0 579800 -452.73006 -452.73006 -8.4540617e-06 -1.0279956e-05 -6.0677086e-06 -9.0145201e-06 -452.73006 0 579900 -452.73006 -452.73006 7.1159782e-07 6.2876425e-07 5.889694e-07 9.170598e-07 -452.73006 0 580000 -452.73006 -452.73006 3.4977596e-10 -5.7325523e-11 -1.4320248e-08 1.5426902e-08 -452.73006 0 580076 -452.73006 -452.73006 -8.5479511e-09 -6.8099948e-09 -1.0565802e-08 -8.2680566e-09 -452.73006 0 Loop time of 1.49041 on 1 procs for 1495 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 = -452.728665691 -452.730059707 -452.730059707 Force two-norm initial, final = 0.60616 1.67357e-11 Force max component initial, final = 0.581494 1.12364e-11 Final line search alpha, max atom move = 1 1.12364e-11 Iterations, force evaluations = 1495 2999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2032 | 1.2032 | 1.2032 | 0.0 | 80.73 Neigh | 0.10638 | 0.10638 | 0.10638 | 0.0 | 7.14 Comm | 0.042991 | 0.042991 | 0.042991 | 0.0 | 2.88 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.02 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.09 Other | | 0.1362 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 272 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580076 -452.70345 -452.70345 386.8492 288.83438 130.51404 741.19918 -452.70345 0 580100 -452.70537 -452.70537 25.704873 -18.544397 41.940879 53.718136 -452.70537 0 580200 -452.70626 -452.70626 -61.030824 -84.592246 -75.303281 -23.196945 -452.70626 0 580300 -452.70637 -452.70637 2.0773517 -4.9550017 -2.1764655 13.363522 -452.70637 0 580400 -452.7064 -452.7064 -1.2841965 -0.80171213 -0.76216241 -2.288715 -452.7064 0 580500 -452.70641 -452.70641 2.3022513 2.3859334 7.1268825 -2.6060622 -452.70641 0 580600 -452.70641 -452.70641 4.3586628 2.3560488 4.4238822 6.2960573 -452.70641 0 580700 -452.70641 -452.70641 -0.22520977 -0.1142407 -0.24538332 -0.31600531 -452.70641 0 580800 -452.70641 -452.70641 0.078761951 0.054303756 0.085230362 0.096751734 -452.70641 0 580865 -452.70641 -452.70641 -0.038028012 -0.060119077 -0.020992558 -0.0329724 -452.70641 0 Loop time of 0.724482 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.703447807 -452.706407847 -452.706407847 Force two-norm initial, final = 0.866229 8.87417e-05 Force max component initial, final = 0.788168 6.39499e-05 Final line search alpha, max atom move = 1 6.39499e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49526 | 0.49526 | 0.49526 | 0.0 | 68.36 Neigh | 0.13991 | 0.13991 | 0.13991 | 0.0 | 19.31 Comm | 0.028301 | 0.028301 | 0.028301 | 0.0 | 3.91 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.06013 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 350 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580865 -452.70297 -452.70297 301.09254 453.48882 57.248528 392.54027 -452.70297 0 580900 -452.70382 -452.70382 -71.64833 -90.110693 -90.829845 -34.004453 -452.70382 0 581000 -452.70389 -452.70389 -5.7704666 -5.4957592 -1.1155895 -10.700051 -452.70389 0 581100 -452.70392 -452.70392 7.6733172 14.685945 2.1678241 6.1661824 -452.70392 0 581200 -452.70393 -452.70393 10.712522 5.2173336 10.795078 16.125154 -452.70393 0 581300 -452.70393 -452.70393 -0.56606711 2.3590821 -3.6841655 -0.37311789 -452.70393 0 581400 -452.70393 -452.70393 0.016028769 -0.029135172 0.1447345 -0.067513025 -452.70393 0 581500 -452.70393 -452.70393 0.079027618 -0.045212168 0.16054078 0.12175424 -452.70393 0 581576 -452.70393 -452.70393 -0.003615146 -0.0044672357 -0.00079004281 -0.0055881594 -452.70393 0 Loop time of 0.87893 on 1 procs for 711 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.702965067 -452.703930325 -452.703930325 Force two-norm initial, final = 0.648966 9.45474e-06 Force max component initial, final = 0.482384 5.94502e-06 Final line search alpha, max atom move = 1 5.94502e-06 Iterations, force evaluations = 711 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65593 | 0.65593 | 0.65593 | 0.0 | 74.63 Neigh | 0.13362 | 0.13362 | 0.13362 | 0.0 | 15.20 Comm | 0.024399 | 0.024399 | 0.024399 | 0.0 | 2.78 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.08 Other | | 0.06412 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 262 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581576 -452.70425 -452.70425 -6.5845469 37.274167 -18.984513 -38.043295 -452.70425 0 581600 -452.70428 -452.70428 0.44955058 -0.67278153 -1.3438558 3.3652891 -452.70428 0 581700 -452.70428 -452.70428 -1.3084663 1.1855746 0.74885183 -5.8598253 -452.70428 0 581800 -452.70428 -452.70428 0.15890288 2.0832499 0.10653561 -1.7130769 -452.70428 0 581900 -452.70428 -452.70428 0.12477058 0.12855247 0.36810202 -0.12234275 -452.70428 0 582000 -452.70428 -452.70428 0.56862726 0.85948386 0.47027113 0.3761268 -452.70428 0 582100 -452.70428 -452.70428 0.0085136664 0.02233658 -0.021962388 0.025166807 -452.70428 0 582166 -452.70428 -452.70428 0.0040716017 -0.015378402 0.011320278 0.016272929 -452.70428 0 Loop time of 0.938223 on 1 procs for 590 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 = -452.704253809 -452.704280484 -452.704280484 Force two-norm initial, final = 0.0625658 4.39018e-05 Force max component initial, final = 0.0404711 1.73118e-05 Final line search alpha, max atom move = 1 1.73118e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85589 | 0.85589 | 0.85589 | 0.0 | 91.22 Neigh | 0.017577 | 0.017577 | 0.017577 | 0.0 | 1.87 Comm | 0.015191 | 0.015191 | 0.015191 | 0.0 | 1.62 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.07 Other | | 0.0488 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582166 -452.71817 -452.71817 -327.24541 -622.46494 -52.735555 -306.53573 -452.71817 0 582200 -452.71884 -452.71884 1.780474 -2.5343137 -3.2795806 11.155317 -452.71884 0 582300 -452.71888 -452.71888 -0.026088915 -0.11567847 -0.16794562 0.20535735 -452.71888 0 582400 -452.71888 -452.71888 -0.019458462 1.5344725 -1.2157683 -0.37707962 -452.71888 0 582500 -452.71888 -452.71888 -0.22006251 -0.053164658 -0.37624956 -0.23077331 -452.71888 0 582600 -452.71888 -452.71888 -0.0048832846 -0.022363206 0.022279887 -0.014566535 -452.71888 0 582700 -452.71888 -452.71888 -0.0074973733 -0.014097848 0.0073462773 -0.01574055 -452.71888 0 582745 -452.71888 -452.71888 0.0060224885 0.0023161088 0.0043057841 0.011445572 -452.71888 0 Loop time of 0.908633 on 1 procs for 579 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 = -452.718167288 -452.718883529 -452.718883529 Force two-norm initial, final = 0.746169 1.32887e-05 Force max component initial, final = 0.662185 1.21739e-05 Final line search alpha, max atom move = 1 1.21739e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69678 | 0.69678 | 0.69678 | 0.0 | 76.68 Neigh | 0.11031 | 0.11031 | 0.11031 | 0.0 | 12.14 Comm | 0.018716 | 0.018716 | 0.018716 | 0.0 | 2.06 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.07 Other | | 0.08209 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 130 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582745 -452.74494 -452.74494 -143.02003 -105.82316 -60.681258 -262.55568 -452.74494 0 582800 -452.74535 -452.74535 0.49325603 4.6999136 5.6970895 -8.917235 -452.74535 0 582900 -452.74537 -452.74537 1.3411964 2.1010086 -0.6639281 2.5865087 -452.74537 0 583000 -452.74537 -452.74537 -3.6273599 -9.9222504 -4.4568686 3.4970393 -452.74537 0 583100 -452.74537 -452.74537 -0.14526655 -0.12032412 -0.20196746 -0.11350806 -452.74537 0 583200 -452.74537 -452.74537 -0.024165212 -0.061598007 0.0065485415 -0.017446171 -452.74537 0 583215 -452.74537 -452.74537 -0.018897462 -0.025787172 -0.030153895 -0.00075131964 -452.74537 0 Loop time of 0.694644 on 1 procs for 470 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 = -452.744939308 -452.7453715 -452.7453715 Force two-norm initial, final = 0.318348 4.53729e-05 Force max component initial, final = 0.27926 3.20682e-05 Final line search alpha, max atom move = 1 3.20682e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51106 | 0.51106 | 0.51106 | 0.0 | 73.57 Neigh | 0.080298 | 0.080298 | 0.080298 | 0.0 | 11.56 Comm | 0.062222 | 0.062222 | 0.062222 | 0.0 | 8.96 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.07 Other | | 0.04048 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 190 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583215 -452.77744 -452.77744 -150.9515 -33.793091 -83.193636 -335.86777 -452.77744 0 583300 -452.77812 -452.77812 -14.317332 0.94770047 -14.258773 -29.640922 -452.77812 0 583400 -452.77813 -452.77813 -0.10342726 -1.8231184 -1.7357802 3.2486168 -452.77813 0 583500 -452.77813 -452.77813 0.30483921 0.56838536 0.080523372 0.2656089 -452.77813 0 583600 -452.77813 -452.77813 0.036125211 0.19799062 0.089129882 -0.17874487 -452.77813 0 583634 -452.77813 -452.77813 -0.014738309 -0.029451914 -0.026471301 0.011708289 -452.77813 0 Loop time of 0.588854 on 1 procs for 419 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 = -452.777435572 -452.778132014 -452.778132014 Force two-norm initial, final = 0.383471 4.87843e-05 Force max component initial, final = 0.357207 3.13187e-05 Final line search alpha, max atom move = 1 3.13187e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37887 | 0.37887 | 0.37887 | 0.0 | 64.34 Neigh | 0.12702 | 0.12702 | 0.12702 | 0.0 | 21.57 Comm | 0.016197 | 0.016197 | 0.016197 | 0.0 | 2.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.08 Other | | 0.0662 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 150 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583634 -452.81398 -452.81398 -172.21473 -9.8286364 -100.40339 -406.41217 -452.81398 0 583700 -452.81499 -452.81499 5.6516142 2.6362787 -1.9715374 16.290101 -452.81499 0 583800 -452.81502 -452.81502 0.54384397 0.60008795 0.61312167 0.41832229 -452.81502 0 583900 -452.81502 -452.81502 0.28295415 0.63017885 1.0159605 -0.79727691 -452.81502 0 584000 -452.81503 -452.81503 -0.075950324 -0.25859763 0.075386205 -0.044639543 -452.81503 0 584100 -452.81503 -452.81503 0.54123666 0.25582259 0.49667563 0.87121177 -452.81503 0 584200 -452.81503 -452.81503 -0.08767951 -0.057824711 -0.039674071 -0.16553975 -452.81503 0 584278 -452.81503 -452.81503 -0.0027828073 -0.0090474963 -0.00044569903 0.0011447734 -452.81503 0 Loop time of 0.987143 on 1 procs for 644 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 = -452.813976511 -452.815025115 -452.815025115 Force two-norm initial, final = 0.46179 1.15738e-05 Force max component initial, final = 0.432194 9.61967e-06 Final line search alpha, max atom move = 1 9.61967e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81739 | 0.81739 | 0.81739 | 0.0 | 82.80 Neigh | 0.075738 | 0.075738 | 0.075738 | 0.0 | 7.67 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 2.19 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.07 Other | | 0.0716 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 168 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584278 -452.85904 -452.85904 -419.99726 -444.22183 -218.04694 -597.723 -452.85904 0 584300 -452.86109 -452.86109 111.69616 93.855364 166.12119 75.111936 -452.86109 0 584400 -452.86134 -452.86134 -45.019692 -47.38411 -44.135386 -43.539582 -452.86134 0 584500 -452.8614 -452.8614 -0.3018229 -1.2509352 -2.381856 2.7273225 -452.8614 0 584600 -452.86141 -452.86141 5.0316242 5.1647845 5.5752292 4.3548587 -452.86141 0 584700 -452.86141 -452.86141 -2.7265222 1.2155402 0.12229349 -9.5174004 -452.86141 0 584800 -452.86142 -452.86142 -0.64322346 -0.84497771 0.43731116 -1.5220038 -452.86142 0 584900 -452.86142 -452.86142 -0.37427627 -0.39555006 -0.26475495 -0.4625238 -452.86142 0 585000 -452.86142 -452.86142 0.019119231 0.029452517 0.033745595 -0.0058404185 -452.86142 0 585100 -452.86142 -452.86142 0.03909263 0.035391103 0.097209923 -0.015323136 -452.86142 0 585200 -452.86142 -452.86142 0.0084508089 0.022734767 -0.00026744081 0.0028851008 -452.86142 0 585300 -452.86142 -452.86142 0.021705142 0.008431021 0.018249067 0.038435338 -452.86142 0 585309 -452.86142 -452.86142 -0.019464848 -0.029790055 -0.0003965709 -0.028207917 -452.86142 0 Loop time of 1.49649 on 1 procs for 1031 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 = -452.859035323 -452.86141573 -452.86141573 Force two-norm initial, final = 0.84551 4.78504e-05 Force max component initial, final = 0.635569 3.16739e-05 Final line search alpha, max atom move = 1 3.16739e-05 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1755 | 1.1755 | 1.1755 | 0.0 | 78.55 Neigh | 0.1471 | 0.1471 | 0.1471 | 0.0 | 9.83 Comm | 0.037088 | 0.037088 | 0.037088 | 0.0 | 2.48 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.08 Other | | 0.1355 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 296 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585309 -452.91424 -452.91424 -315.83619 -170.77607 -153.79669 -622.9358 -452.91424 0 585400 -452.91735 -452.91735 -14.9255 46.944395 -73.834428 -17.886466 -452.91735 0 585500 -452.91745 -452.91745 3.0363145 -2.5219862 -3.8140057 15.444935 -452.91745 0 585600 -452.91752 -452.91752 -2.0616895 -2.2604369 -2.3643395 -1.5602923 -452.91752 0 585700 -452.91752 -452.91752 10.843701 11.002138 8.724972 12.803992 -452.91752 0 585800 -452.91752 -452.91752 -0.63127857 0.27809251 -1.125029 -1.0468992 -452.91752 0 585900 -452.91752 -452.91752 -0.0016212178 -0.12162274 0.13129639 -0.014537302 -452.91752 0 585919 -452.91752 -452.91752 -0.018919619 0.0041293573 0.00014454508 -0.061032761 -452.91752 0 Loop time of 0.799818 on 1 procs for 610 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 = -452.914242789 -452.917518051 -452.917518051 Force two-norm initial, final = 0.727822 8.00408e-05 Force max component initial, final = 0.662212 6.48977e-05 Final line search alpha, max atom move = 1 6.48977e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54906 | 0.54906 | 0.54906 | 0.0 | 68.65 Neigh | 0.17123 | 0.17123 | 0.17123 | 0.0 | 21.41 Comm | 0.025886 | 0.025886 | 0.025886 | 0.0 | 3.24 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.08 Other | | 0.05288 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 342 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585919 -452.98556 -452.98556 -411.91494 -123.66178 -108.80029 -1003.2827 -452.98556 0 586000 -452.98989 -452.98989 17.835066 -8.9770401 15.737009 46.74523 -452.98989 0 586100 -452.99001 -452.99001 0.25702515 -4.5448405 0.13103301 5.1848829 -452.99001 0 586200 -452.99002 -452.99002 1.0494608 1.4184788 1.53198 0.19792352 -452.99002 0 586300 -452.99002 -452.99002 -0.93362187 -1.061416 -1.6267029 -0.11274668 -452.99002 0 586400 -452.99002 -452.99002 2.9059031 -1.653976 3.8915221 6.4801631 -452.99002 0 586500 -452.99002 -452.99002 0.29791785 0.49029328 0.13609346 0.2673668 -452.99002 0 586600 -452.99003 -452.99003 -0.095932539 -0.14642067 -0.067469468 -0.073907476 -452.99003 0 586700 -452.99003 -452.99003 -0.0048323152 -0.0082190207 -0.010916147 0.0046382225 -452.99003 0 586800 -452.99003 -452.99003 -4.3698418e-05 -0.00032062184 0.00017172992 1.7796662e-05 -452.99003 0 586856 -452.99003 -452.99003 -6.2630934e-06 -4.0460355e-05 1.932026e-05 2.3508142e-06 -452.99003 0 Loop time of 1.48663 on 1 procs for 937 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 = -452.985558926 -452.990026495 -452.990026495 Force two-norm initial, final = 1.10008 5.44373e-08 Force max component initial, final = 1.06623 4.29808e-08 Final line search alpha, max atom move = 1 4.29808e-08 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1308 | 1.1308 | 1.1308 | 0.0 | 76.07 Neigh | 0.16993 | 0.16993 | 0.16993 | 0.0 | 11.43 Comm | 0.07356 | 0.07356 | 0.07356 | 0.0 | 4.95 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.06 Other | | 0.1112 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 299 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586856 -453.06073 -453.06073 -142.98855 114.0866 -20.735496 -522.31675 -453.06073 0 586900 -453.06233 -453.06233 38.143901 41.607352 60.424513 12.399838 -453.06233 0 587000 -453.06244 -453.06244 4.8057499 -1.7436127 -3.5358947 19.696757 -453.06244 0 587100 -453.06246 -453.06246 17.84083 20.066384 20.329781 13.126325 -453.06246 0 587200 -453.06247 -453.06247 0.37793429 0.27821022 0.2489231 0.60666955 -453.06247 0 587300 -453.06247 -453.06247 -0.078716569 -0.0028480645 0.043232541 -0.27653418 -453.06247 0 587400 -453.06247 -453.06247 -0.033800056 -0.046645427 -0.045375184 -0.0093795571 -453.06247 0 587500 -453.06247 -453.06247 -1.4143612e-05 6.03637e-05 -8.7364046e-05 -1.5430489e-05 -453.06247 0 587600 -453.06247 -453.06247 -1.8760602e-05 -1.7565794e-05 -1.9083607e-05 -1.9632403e-05 -453.06247 0 587700 -453.06247 -453.06247 -1.0595056e-07 -1.0075435e-07 -2.2516063e-07 8.0633041e-09 -453.06247 0 587781 -453.06247 -453.06247 -3.9990793e-08 -3.7543429e-08 -4.8502867e-08 -3.3926083e-08 -453.06247 0 Loop time of 1.63489 on 1 procs for 925 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 = -453.060729372 -453.062472713 -453.062472713 Force two-norm initial, final = 0.588192 7.70168e-11 Force max component initial, final = 0.554943 5.15245e-11 Final line search alpha, max atom move = 1 5.15245e-11 Iterations, force evaluations = 925 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0932 | 1.0932 | 1.0932 | 0.0 | 66.87 Neigh | 0.29316 | 0.29316 | 0.29316 | 0.0 | 17.93 Comm | 0.043381 | 0.043381 | 0.043381 | 0.0 | 2.65 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.06 Other | | 0.2039 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 298 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587781 -453.12789 -453.12789 151.27945 390.20693 194.88278 -131.25135 -453.12789 0 587800 -453.12829 -453.12829 22.244645 -21.236101 1.2964637 86.673573 -453.12829 0 587900 -453.12836 -453.12836 -4.7631195 -5.530058 -5.7679367 -2.9913637 -453.12836 0 588000 -453.12836 -453.12836 -0.61501704 -0.70598653 -1.1135393 -0.025525283 -453.12836 0 588100 -453.12836 -453.12836 0.30602545 -1.0091711 3.2798231 -1.3525756 -453.12836 0 588200 -453.12836 -453.12836 0.10276611 1.9048413 -0.43993231 -1.1566107 -453.12836 0 588300 -453.12836 -453.12836 -0.134538 -0.16283462 -0.085783103 -0.15499628 -453.12836 0 588400 -453.12836 -453.12836 -0.0083226696 -2.6700861e-06 -0.013772894 -0.011192444 -453.12836 0 588500 -453.12836 -453.12836 -0.0001430706 -4.5889216e-05 1.3604138e-05 -0.00039692673 -453.12836 0 588600 -453.12836 -453.12836 -5.5996952e-05 -8.2207862e-05 -0.00011205882 2.6275828e-05 -453.12836 0 588700 -453.12836 -453.12836 -1.3743066e-07 1.1420287e-07 -2.0343645e-07 -3.2305842e-07 -453.12836 0 588794 -453.12836 -453.12836 -4.8287934e-10 1.1499233e-09 -2.2146403e-09 -3.8392102e-10 -453.12836 0 Loop time of 1.9276 on 1 procs for 1013 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 = -453.127894631 -453.128360893 -453.128360893 Force two-norm initial, final = 0.490934 3.40862e-12 Force max component initial, final = 0.414539 2.35278e-12 Final line search alpha, max atom move = 1 2.35278e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5734 | 1.5734 | 1.5734 | 0.0 | 81.62 Neigh | 0.088829 | 0.088829 | 0.088829 | 0.0 | 4.61 Comm | 0.065532 | 0.065532 | 0.065532 | 0.0 | 3.40 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.06 Other | | 0.1984 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 135 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588794 -453.18447 -453.18447 150.75453 260.5323 -68.614395 260.34567 -453.18447 0 588800 -453.18478 -453.18478 76.832185 79.290482 -151.00928 302.21535 -453.18478 0 588900 -453.18515 -453.18515 1.5481008 -1.6934534 -2.2379667 8.5757226 -453.18515 0 589000 -453.18519 -453.18519 -1.7920007 -0.40566478 -0.23175528 -4.7385821 -453.18519 0 589100 -453.18521 -453.18521 -10.821684 -0.46260882 1.028761 -33.031204 -453.18521 0 589200 -453.18522 -453.18522 0.59723179 2.3264915 0.3796103 -0.91440646 -453.18522 0 589300 -453.18522 -453.18522 -1.4911189 -2.1789713 -1.7958526 -0.49853275 -453.18522 0 589400 -453.18522 -453.18522 -0.14491515 -0.1360569 -0.16921088 -0.12947766 -453.18522 0 589500 -453.18522 -453.18522 -0.0019049361 -0.0021061062 -0.00057122819 -0.0030374739 -453.18522 0 589600 -453.18522 -453.18522 -0.012502311 0.0062080788 -0.016053064 -0.027661948 -453.18522 0 589700 -453.18522 -453.18522 -0.021805717 -0.021962206 -0.0057364209 -0.037718523 -453.18522 0 589800 -453.18522 -453.18522 -0.0096852203 0.0137014 -0.028822649 -0.013934412 -453.18522 0 589900 -453.18522 -453.18522 0.00017778669 0.003415848 -0.0013250599 -0.001557428 -453.18522 0 590000 -453.18522 -453.18522 4.8097344e-07 4.6353225e-06 1.9756233e-05 -2.2948635e-05 -453.18522 0 590100 -453.18522 -453.18522 -7.8901501e-07 -1.0136172e-06 -4.9810453e-07 -8.5532332e-07 -453.18522 0 590200 -453.18522 -453.18522 1.5126755e-07 1.1487499e-07 1.0425757e-07 2.346701e-07 -453.18522 0 590228 -453.18522 -453.18522 7.1064267e-08 7.8654279e-08 6.7141403e-08 6.7397119e-08 -453.18522 0 Loop time of 2.26563 on 1 procs for 1434 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 = -453.184472909 -453.185224112 -453.185224112 Force two-norm initial, final = 0.406554 1.31308e-10 Force max component initial, final = 0.276792 8.35604e-11 Final line search alpha, max atom move = 1 8.35604e-11 Iterations, force evaluations = 1434 2884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6569 | 1.6569 | 1.6569 | 0.0 | 73.13 Neigh | 0.28479 | 0.28479 | 0.28479 | 0.0 | 12.57 Comm | 0.11867 | 0.11867 | 0.11867 | 0.0 | 5.24 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.02 Modify | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.07 Other | | 0.2033 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 302 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590228 -453.22288 -453.22288 43.857564 132.05422 -27.614934 27.13341 -453.22288 0 590300 -453.22417 -453.22417 -58.885289 -72.270339 -86.167078 -18.218451 -453.22417 0 590400 -453.22426 -453.22426 7.9361139 8.978068 6.4072755 8.4229981 -453.22426 0 590500 -453.22431 -453.22431 -2.3900785 -3.5690581 -4.3784814 0.77730396 -453.22431 0 590600 -453.22432 -453.22432 8.7568256 2.0553205 -1.980788 26.195944 -453.22432 0 590700 -453.22434 -453.22434 4.3984131 9.5189999 12.036416 -8.3601767 -453.22434 0 590800 -453.22435 -453.22435 -15.538912 -42.546469 -13.956885 9.8866173 -453.22435 0 590900 -453.22436 -453.22436 -2.5552958 -2.8312856 -2.9894436 -1.8451582 -453.22436 0 591000 -453.22436 -453.22436 1.6123094 2.9911754 -0.52151475 2.3672677 -453.22436 0 591100 -453.22436 -453.22436 2.3685018 1.8146127 1.3538655 3.9370272 -453.22436 0 591200 -453.22436 -453.22436 -3.1296311 -3.3599874 -3.4457811 -2.583125 -453.22436 0 591300 -453.22436 -453.22436 0.35250609 -0.0439563 0.60100921 0.50046537 -453.22436 0 591400 -453.22436 -453.22436 -0.25725045 -0.357614 -0.64465473 0.23051736 -453.22436 0 591500 -453.22437 -453.22437 -0.0060225849 -0.0064110164 -0.0042467689 -0.0074099693 -453.22437 0 591558 -453.22437 -453.22437 -4.1558091e-05 -1.4795042e-05 6.474521e-05 -0.00017462444 -453.22437 0 Loop time of 1.98824 on 1 procs for 1330 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 = -453.222881691 -453.224365347 -453.224365347 Force two-norm initial, final = 0.177332 2.117e-07 Force max component initial, final = 0.140313 1.85558e-07 Final line search alpha, max atom move = 1 1.85558e-07 Iterations, force evaluations = 1330 2707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2378 | 1.2378 | 1.2378 | 0.0 | 62.25 Neigh | 0.4521 | 0.4521 | 0.4521 | 0.0 | 22.74 Comm | 0.13832 | 0.13832 | 0.13832 | 0.0 | 6.96 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.06 Other | | 0.1585 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 612 Dangerous builds = 468 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591558 -453.23497 -453.23497 -69.560822 -45.315378 22.57223 -185.93932 -453.23497 0 591600 -453.23517 -453.23517 -97.940722 -113.48597 -115.84701 -64.48918 -453.23517 0 591700 -453.23521 -453.23521 -5.8687233 -6.3231216 -6.0877891 -5.1952593 -453.23521 0 591800 -453.23522 -453.23522 1.4180406 -0.3375075 -0.91905024 5.5106795 -453.23522 0 591900 -453.23522 -453.23522 3.4380099 3.2971212 3.1643714 3.8525372 -453.23522 0 592000 -453.23522 -453.23522 -2.5766678 -0.88729078 -3.6225486 -3.2201639 -453.23522 0 592100 -453.23522 -453.23522 1.5055556 0.30426964 1.673194 2.5392032 -453.23522 0 592200 -453.23522 -453.23522 -3.4942238 -4.0445569 -3.8403982 -2.5977162 -453.23522 0 592300 -453.23522 -453.23522 -0.0045957531 0.060040408 -0.083200437 0.0093727699 -453.23522 0 592400 -453.23522 -453.23522 0.032778273 0.0051684585 0.052039462 0.041126899 -453.23522 0 592500 -453.23522 -453.23522 0.090440997 -0.0054310703 0.10850149 0.16825257 -453.23522 0 592600 -453.23522 -453.23522 0.025469135 0.0086001835 0.026790496 0.041016726 -453.23522 0 592615 -453.23522 -453.23522 0.0025175472 0.00038872815 0.0030721491 0.0040917644 -453.23522 0 Loop time of 1.89922 on 1 procs for 1057 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.234974639 -453.235223652 -453.235223652 Force two-norm initial, final = 0.209169 3.10832e-05 Force max component initial, final = 0.197565 1.1407e-05 Final line search alpha, max atom move = 1 1.1407e-05 Iterations, force evaluations = 1057 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3572 | 1.3572 | 1.3572 | 0.0 | 71.46 Neigh | 0.26552 | 0.26552 | 0.26552 | 0.0 | 13.98 Comm | 0.047328 | 0.047328 | 0.047328 | 0.0 | 2.49 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.06 Other | | 0.2278 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 268 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592615 -453.21693 -453.21693 -27.959915 -69.218046 27.127557 -41.789255 -453.21693 0 592700 -453.21699 -453.21699 0.063093979 -0.77159907 -1.03351 1.994391 -453.21699 0 592800 -453.21699 -453.21699 6.7746018 6.5944141 6.4166648 7.3127265 -453.21699 0 592900 -453.21699 -453.21699 -0.43834426 0.11808028 -2.0073934 0.57428036 -453.21699 0 593000 -453.21699 -453.21699 0.0047793631 0.031474641 0.021722455 -0.038859007 -453.21699 0 593100 -453.21699 -453.21699 0.016437708 0.0075791889 0.02800866 0.013725275 -453.21699 0 593200 -453.21699 -453.21699 0.010519948 0.0032897949 0.013250034 0.015020013 -453.21699 0 593300 -453.21699 -453.21699 -0.0034632538 -0.0011156293 -0.0045808444 -0.0046932875 -453.21699 0 593400 -453.21699 -453.21699 -2.8938861e-07 3.7131626e-05 -3.9090767e-05 1.0909753e-06 -453.21699 0 593500 -453.21699 -453.21699 -1.7483666e-07 -1.2764318e-07 -2.1204445e-07 -1.8482237e-07 -453.21699 0 593600 -453.21699 -453.21699 2.5397489e-08 6.6482427e-08 7.1593727e-09 2.5506674e-09 -453.21699 0 593654 -453.21699 -453.21699 4.1634953e-08 1.126978e-08 -1.6136296e-08 1.2977138e-07 -453.21699 0 Loop time of 1.50759 on 1 procs for 1039 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 = -453.216929884 -453.216991216 -453.216991216 Force two-norm initial, final = 0.0968312 1.44737e-10 Force max component initial, final = 0.0735431 1.37881e-10 Final line search alpha, max atom move = 1 1.37881e-10 Iterations, force evaluations = 1039 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2164 | 1.2164 | 1.2164 | 0.0 | 80.69 Neigh | 0.079896 | 0.079896 | 0.079896 | 0.0 | 5.30 Comm | 0.044522 | 0.044522 | 0.044522 | 0.0 | 2.95 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.07 Other | | 0.1655 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593654 -453.17481 -453.17481 -131.1075 -231.59173 -92.968205 -68.762554 -453.17481 0 593700 -453.17508 -453.17508 10.097991 9.6459266 10.148405 10.499642 -453.17508 0 593800 -453.17514 -453.17514 -4.4160356 -2.1900124 -1.2439209 -9.8141735 -453.17514 0 593900 -453.17514 -453.17514 0.39587206 -2.5838911 -3.7074487 7.478956 -453.17514 0 594000 -453.17515 -453.17515 -6.7527931 -7.1323 -7.2369794 -5.8890999 -453.17515 0 594100 -453.17515 -453.17515 3.35603 3.8803725 1.8913222 4.2963951 -453.17515 0 594200 -453.17515 -453.17515 -0.05370283 -0.1113103 0.0072999043 -0.057098095 -453.17515 0 594285 -453.17515 -453.17515 0.023243684 0.018987829 0.024195051 0.026548174 -453.17515 0 Loop time of 0.723388 on 1 procs for 631 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 = -453.174811847 -453.175152648 -453.175152648 Force two-norm initial, final = 0.28123 4.56699e-05 Force max component initial, final = 0.246059 2.82032e-05 Final line search alpha, max atom move = 1 2.82032e-05 Iterations, force evaluations = 631 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47891 | 0.47891 | 0.47891 | 0.0 | 66.20 Neigh | 0.14658 | 0.14658 | 0.14658 | 0.0 | 20.26 Comm | 0.023074 | 0.023074 | 0.023074 | 0.0 | 3.19 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.09 Other | | 0.07408 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 276 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594285 -453.12237 -453.12237 -219.67593 -290.76981 -168.00678 -200.25119 -453.12237 0 594300 -453.1227 -453.1227 -41.622072 -45.840726 -43.303463 -35.722026 -453.1227 0 594400 -453.12288 -453.12288 -13.083236 -9.4945208 7.5569697 -37.312156 -453.12288 0 594500 -453.1229 -453.1229 -2.2597627 -2.40247 3.6697748 -8.0465929 -453.1229 0 594600 -453.1229 -453.1229 4.9099753 1.96004 17.27132 -4.5014344 -453.1229 0 594700 -453.12292 -453.12292 -0.80021873 0.14137618 -0.67678134 -1.865251 -453.12292 0 594800 -453.12292 -453.12292 0.10468502 0.059305896 0.1375046 0.11724455 -453.12292 0 594900 -453.12292 -453.12292 0.2019614 0.37509213 0.11033143 0.12046064 -453.12292 0 595000 -453.12292 -453.12292 -0.00013975783 0.0095757078 -0.011884837 0.0018898559 -453.12292 0 595100 -453.12292 -453.12292 8.9124383e-05 -0.00021178269 -0.0026143372 0.003093493 -453.12292 0 595200 -453.12292 -453.12292 0.00026410995 0.00029249839 0.00015703041 0.00034280106 -453.12292 0 595237 -453.12292 -453.12292 -4.1172536e-06 -3.0483816e-05 2.5611242e-05 -7.479186e-06 -453.12292 0 Loop time of 1.34188 on 1 procs for 952 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 = -453.122370963 -453.122919072 -453.122919072 Force two-norm initial, final = 0.423688 4.68425e-08 Force max component initial, final = 0.308924 3.23863e-08 Final line search alpha, max atom move = 1 3.23863e-08 Iterations, force evaluations = 952 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 77.09 Neigh | 0.11336 | 0.11336 | 0.11336 | 0.0 | 8.45 Comm | 0.052014 | 0.052014 | 0.052014 | 0.0 | 3.88 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.08 Other | | 0.1408 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 219 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595237 -453.05967 -453.05967 60.406735 -108.42738 35.353959 254.29363 -453.05967 0 595300 -453.06065 -453.06065 -4.7316055 -6.300486 22.811521 -30.705852 -453.06065 0 595400 -453.06067 -453.06067 3.4571476 0.37633921 6.3314097 3.6636939 -453.06067 0 595500 -453.06067 -453.06067 -0.056584927 -0.36038541 -0.53319843 0.72382907 -453.06067 0 595600 -453.06067 -453.06067 -0.011672053 0.0091710526 -0.13140379 0.087216583 -453.06067 0 595700 -453.06067 -453.06067 -0.00040051047 -0.0030977232 0.0023288057 -0.00043261391 -453.06067 0 595800 -453.06067 -453.06067 -0.00070823482 -0.00049382193 -0.0020608595 0.000429977 -453.06067 0 595900 -453.06067 -453.06067 -2.2312136e-05 -1.9153403e-05 -1.6791033e-05 -3.0991973e-05 -453.06067 0 595994 -453.06067 -453.06067 -1.2358029e-07 -1.8668442e-07 3.4363256e-08 -2.184197e-07 -453.06067 0 Loop time of 0.894675 on 1 procs for 757 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 = -453.059672931 -453.060674732 -453.060674732 Force two-norm initial, final = 0.326187 9.80992e-10 Force max component initial, final = 0.270139 2.97406e-10 Final line search alpha, max atom move = 1 2.97406e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69642 | 0.69642 | 0.69642 | 0.0 | 77.84 Neigh | 0.063215 | 0.063215 | 0.063215 | 0.0 | 7.07 Comm | 0.037292 | 0.037292 | 0.037292 | 0.0 | 4.17 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.09 Other | | 0.09675 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 146 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595994 -453.01725 -453.01725 154.7617 128.40733 3.270531 332.60724 -453.01725 0 596000 -453.01783 -453.01783 65.739272 60.635245 -79.051451 215.63402 -453.01783 0 596100 -453.01803 -453.01803 3.3360687 -1.937061 -4.2711198 16.216387 -453.01803 0 596200 -453.01804 -453.01804 -0.4819438 2.6775598 3.3426356 -7.4660267 -453.01804 0 596300 -453.01804 -453.01804 0.92262945 -0.71679951 2.196885 1.2878029 -453.01804 0 596400 -453.01804 -453.01804 -0.061630029 -0.056275803 -0.68811081 0.55949652 -453.01804 0 596500 -453.01804 -453.01804 0.011964782 0.25768626 -0.02575645 -0.19603547 -453.01804 0 596600 -453.01804 -453.01804 -0.033290842 -0.022591223 -0.041159199 -0.036122105 -453.01804 0 596700 -453.01804 -453.01804 0.00010633 8.0102864e-05 0.00012524572 0.00011364142 -453.01804 0 596800 -453.01804 -453.01804 -1.0216024e-08 -8.5188841e-08 1.4361289e-07 -8.9072122e-08 -453.01804 0 596900 -453.01804 -453.01804 -1.7656219e-08 -2.3940708e-08 -4.6226269e-08 1.7198318e-08 -453.01804 0 597000 -453.01804 -453.01804 -2.5449189e-08 -2.7190514e-08 -2.939822e-08 -1.9758834e-08 -453.01804 0 597005 -453.01804 -453.01804 5.6572316e-09 9.0000789e-09 1.5188078e-09 6.4528079e-09 -453.01804 0 Loop time of 0.937552 on 1 procs for 1011 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.017253825 -453.018043475 -453.018043475 Force two-norm initial, final = 0.394835 1.27536e-11 Force max component initial, final = 0.353349 9.56205e-12 Final line search alpha, max atom move = 1 9.56205e-12 Iterations, force evaluations = 1011 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72088 | 0.72088 | 0.72088 | 0.0 | 76.89 Neigh | 0.088486 | 0.088486 | 0.088486 | 0.0 | 9.44 Comm | 0.033491 | 0.033491 | 0.033491 | 0.0 | 3.57 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.03 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.12 Other | | 0.09332 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 198 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597005 -452.94327 -452.94327 192.85807 -24.779221 82.016972 521.33645 -452.94327 0 597100 -452.94521 -452.94521 -30.83984 -39.380288 3.3383961 -56.477627 -452.94521 0 597200 -452.94523 -452.94523 -2.1574347 -2.2066195 -2.239354 -2.0263305 -452.94523 0 597300 -452.94523 -452.94523 0.2892009 0.1971025 0.68912796 -0.018627751 -452.94523 0 597400 -452.94523 -452.94523 -0.32665483 -0.89884449 0.17458673 -0.25570673 -452.94523 0 597500 -452.94523 -452.94523 -4.645501 -5.9389268 -3.4989514 -4.4986247 -452.94523 0 597600 -452.94523 -452.94523 -0.0090458038 -0.037928109 -1.4715116e-05 0.010805413 -452.94523 0 597700 -452.94523 -452.94523 -0.0028725638 -0.0012872853 -0.0051616393 -0.0021687667 -452.94523 0 597800 -452.94523 -452.94523 0.00010122923 -0.00036525158 0.0005010636 0.00016787567 -452.94523 0 597900 -452.94523 -452.94523 0.00010677657 0.00059677683 -0.00038206032 0.00010561321 -452.94523 0 598000 -452.94523 -452.94523 8.8378527e-05 4.3790707e-05 0.00010941683 0.00011192804 -452.94523 0 598100 -452.94523 -452.94523 0.00032927617 0.00039990503 0.00038756709 0.00020035641 -452.94523 0 598200 -452.94523 -452.94523 1.3763964e-08 -1.8131833e-07 4.6273997e-08 1.7633623e-07 -452.94523 0 598286 -452.94523 -452.94523 1.5384625e-07 3.5164288e-08 2.1664368e-07 2.0973077e-07 -452.94523 0 Loop time of 2.02433 on 1 procs for 1281 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 = -452.943272022 -452.945230401 -452.945230401 Force two-norm initial, final = 0.589507 3.2314e-10 Force max component initial, final = 0.553897 2.30209e-10 Final line search alpha, max atom move = 1 2.30209e-10 Iterations, force evaluations = 1281 2567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6104 | 1.6104 | 1.6104 | 0.0 | 79.55 Neigh | 0.078045 | 0.078045 | 0.078045 | 0.0 | 3.86 Comm | 0.11374 | 0.11374 | 0.11374 | 0.0 | 5.62 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.07 Other | | 0.2205 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 186 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598286 -452.87132 -452.87132 293.13344 122.45528 138.04243 618.9026 -452.87132 0 598300 -452.87337 -452.87337 -23.240451 18.323671 -7.3158725 -80.729151 -452.87337 0 598400 -452.87372 -452.87372 0.32741369 -1.1369971 -1.6380891 3.7573272 -452.87372 0 598500 -452.87374 -452.87374 -3.6850642 -11.3732 -11.42045 11.738458 -452.87374 0 598600 -452.87375 -452.87375 5.3241044 4.0796056 0.051428226 11.841279 -452.87375 0 598700 -452.87375 -452.87375 0.28707091 0.31788548 0.23630927 0.30701796 -452.87375 0 598800 -452.87375 -452.87375 0.16209188 -0.37322063 -0.25672249 1.1162188 -452.87375 0 598853 -452.87375 -452.87375 0.0048199076 0.00084763624 -0.016694694 0.030306781 -452.87375 0 Loop time of 1.23695 on 1 procs for 567 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 = -452.871323763 -452.87375 -452.87375 Force two-norm initial, final = 0.71358 3.77651e-05 Force max component initial, final = 0.657633 3.21991e-05 Final line search alpha, max atom move = 1 3.21991e-05 Iterations, force evaluations = 567 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75836 | 0.75836 | 0.75836 | 0.0 | 61.31 Neigh | 0.28628 | 0.28628 | 0.28628 | 0.0 | 23.14 Comm | 0.023788 | 0.023788 | 0.023788 | 0.0 | 1.92 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.05 Other | | 0.1677 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 251 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598853 -452.81171 -452.81171 447.36167 418.89981 209.86935 713.31586 -452.81171 0 598900 -452.81453 -452.81453 33.432825 52.399333 45.379031 2.5201107 -452.81453 0 599000 -452.81471 -452.81471 -19.521947 -23.107571 -16.383077 -19.075195 -452.81471 0 599100 -452.81472 -452.81472 0.26194512 -1.5747446 0.73411931 1.6264606 -452.81472 0 599200 -452.81472 -452.81472 0.21647997 -0.0065600464 0.3864811 0.26951885 -452.81472 0 599300 -452.81472 -452.81472 0.048681752 0.046026948 0.064363114 0.035655194 -452.81472 0 599400 -452.81472 -452.81472 0.021732434 0.040246201 0.018253366 0.0066977333 -452.81472 0 599500 -452.81472 -452.81472 0.024726713 0.031505779 0.033349681 0.0093246788 -452.81472 0 599543 -452.81472 -452.81472 -0.030235659 -0.03006333 -0.0089531322 -0.051690516 -452.81472 0 Loop time of 1.38515 on 1 procs for 690 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 = -452.811713536 -452.814717074 -452.814717074 Force two-norm initial, final = 0.931024 6.87238e-05 Force max component initial, final = 0.758087 5.4934e-05 Final line search alpha, max atom move = 1 5.4934e-05 Iterations, force evaluations = 690 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99677 | 0.99677 | 0.99677 | 0.0 | 71.96 Neigh | 0.19213 | 0.19213 | 0.19213 | 0.0 | 13.87 Comm | 0.057426 | 0.057426 | 0.057426 | 0.0 | 4.15 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.06 Other | | 0.1379 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 203 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599543 -452.76428 -452.76428 207.30962 -27.684971 94.423577 555.19024 -452.76428 0 599600 -452.76581 -452.76581 -55.062043 -17.345967 -141.66496 -6.175199 -452.76581 0 599700 -452.76588 -452.76588 24.044418 13.210046 35.805479 23.117728 -452.76588 0 599800 -452.76589 -452.76589 -0.43825575 -0.54644653 -0.66287869 -0.10544203 -452.76589 0 599900 -452.76589 -452.76589 -1.2868241 -1.4468089 -3.5719485 1.1582849 -452.76589 0 600000 -452.76589 -452.76589 -1.9990808 -2.4848764 -2.6065226 -0.9058434 -452.76589 0 600100 -452.76589 -452.76589 0.0047120014 0.0036590318 -0.030232615 0.040709587 -452.76589 0 600200 -452.76589 -452.76589 0.024897837 0.046217666 0.010658265 0.017817579 -452.76589 0 600300 -452.76589 -452.76589 -0.0010007317 -0.00077076342 -0.0011402462 -0.0010911856 -452.76589 0 600400 -452.76589 -452.76589 -7.377576e-06 1.3197811e-05 1.2601505e-05 -4.7932044e-05 -452.76589 0 600500 -452.76589 -452.76589 -5.4762907e-06 8.6709283e-06 -2.0737964e-05 -4.3618367e-06 -452.76589 0 600600 -452.76589 -452.76589 5.4497474e-07 1.5244583e-06 -5.1474508e-07 6.2521103e-07 -452.76589 0 600700 -452.76589 -452.76589 2.1822693e-09 1.9628033e-08 -8.5912774e-08 7.2831549e-08 -452.76589 0 600785 -452.76589 -452.76589 5.8940354e-09 7.7018434e-09 1.1079388e-09 8.8723241e-09 -452.76589 0 Loop time of 1.62326 on 1 procs for 1242 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 = -452.764275207 -452.765892775 -452.765892775 Force two-norm initial, final = 0.616436 1.35105e-11 Force max component initial, final = 0.590194 9.42974e-12 Final line search alpha, max atom move = 1 9.42974e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2563 | 1.2563 | 1.2563 | 0.0 | 77.39 Neigh | 0.18128 | 0.18128 | 0.18128 | 0.0 | 11.17 Comm | 0.07175 | 0.07175 | 0.07175 | 0.0 | 4.42 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.09 Other | | 0.1123 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 201 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600785 -452.72305 -452.72305 255.55319 49.549951 111.6707 605.43892 -452.72305 0 600800 -452.72431 -452.72431 -27.024474 -45.626673 53.409976 -88.856724 -452.72431 0 600900 -452.72488 -452.72488 1.1367033 1.2788107 4.8757555 -2.7444562 -452.72488 0 601000 -452.72491 -452.72491 -6.7774654 -5.4401408 -5.0826657 -9.8095897 -452.72491 0 601100 -452.72491 -452.72491 -1.8104191 -1.1429375 -1.4690765 -2.8192434 -452.72491 0 601200 -452.72492 -452.72492 -1.7965747 -2.4417537 -1.7093469 -1.2386235 -452.72492 0 601300 -452.72492 -452.72492 0.12140667 0.47669797 -1.251165 1.138687 -452.72492 0 601400 -452.72492 -452.72492 -0.33266287 -0.33185494 0.13857449 -0.80470815 -452.72492 0 601500 -452.72492 -452.72492 0.039727037 0.025719591 0.16470205 -0.071240525 -452.72492 0 601600 -452.72492 -452.72492 0.011292219 0.019831454 0.004066366 0.0099788376 -452.72492 0 601700 -452.72492 -452.72492 0.0020010314 -0.0048638961 0.00076854906 0.010098441 -452.72492 0 601777 -452.72492 -452.72492 -0.015297574 -0.020752923 -0.021898702 -0.0032410973 -452.72492 0 Loop time of 1.45466 on 1 procs for 992 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 = -452.723049271 -452.724919686 -452.724919686 Force two-norm initial, final = 0.66983 3.25613e-05 Force max component initial, final = 0.643703 2.32898e-05 Final line search alpha, max atom move = 1 2.32898e-05 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1637 | 1.1637 | 1.1637 | 0.0 | 80.00 Neigh | 0.096051 | 0.096051 | 0.096051 | 0.0 | 6.60 Comm | 0.044644 | 0.044644 | 0.044644 | 0.0 | 3.07 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.07 Other | | 0.149 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 240 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601777 -452.69468 -452.69468 375.96788 163.47992 151.68614 812.73758 -452.69468 0 601800 -452.69591 -452.69591 13.096095 29.900314 16.392571 -7.0045987 -452.69591 0 601900 -452.69609 -452.69609 48.122829 37.854751 46.962994 59.550742 -452.69609 0 602000 -452.6961 -452.6961 -10.193279 3.0920068 -11.48125 -22.190594 -452.6961 0 602100 -452.69611 -452.69611 -1.0478541 -3.1146417 -3.6620481 3.6331275 -452.69611 0 602200 -452.69612 -452.69612 -1.7892602 2.6202779 5.0875241 -13.075583 -452.69612 0 602300 -452.69612 -452.69612 -1.2800862 -1.5552971 -1.2716155 -1.0133461 -452.69612 0 602399 -452.69612 -452.69612 0.033980994 0.025761187 0.030120262 0.046061532 -452.69612 0 Loop time of 0.940813 on 1 procs for 622 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 = -452.694676637 -452.696119651 -452.696119651 Force two-norm initial, final = 0.90663 7.39365e-05 Force max component initial, final = 0.864285 4.89772e-05 Final line search alpha, max atom move = 1 4.89772e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57314 | 0.57314 | 0.57314 | 0.0 | 60.92 Neigh | 0.21946 | 0.21946 | 0.21946 | 0.0 | 23.33 Comm | 0.041442 | 0.041442 | 0.041442 | 0.0 | 4.40 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.08 Other | | 0.1059 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 324 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602399 -452.68011 -452.68011 448.76091 642.8734 93.526717 609.88261 -452.68011 0 602400 -452.68019 -452.68019 -170.741 0.32995442 -444.71147 -67.841481 -452.68019 0 602500 -452.68252 -452.68252 9.660468 66.72197 18.58277 -56.323337 -452.68252 0 602600 -452.68274 -452.68274 12.153759 -2.6814808 -4.8153507 43.958108 -452.68274 0 602700 -452.68277 -452.68277 -1.5145719 -1.8953389 10.60082 -13.249197 -452.68277 0 602800 -452.68279 -452.68279 0.5252864 0.7485554 -4.1624046 4.9897084 -452.68279 0 602900 -452.6828 -452.6828 0.89742242 4.8842405 3.1985236 -5.3904968 -452.6828 0 603000 -452.6828 -452.6828 -0.12864839 -0.23114572 -0.10923818 -0.04556127 -452.6828 0 603100 -452.6828 -452.6828 0.024857123 0.019316201 0.026991304 0.028263865 -452.6828 0 603200 -452.6828 -452.6828 -0.0081351644 -0.0044194985 -0.011928613 -0.0080573815 -452.6828 0 603228 -452.6828 -452.6828 0.025449717 0.039305878 0.0084807115 0.028562563 -452.6828 0 Loop time of 1.43698 on 1 procs for 829 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.680108785 -452.682801725 -452.682801725 Force two-norm initial, final = 0.95542 5.36085e-05 Force max component initial, final = 0.683751 4.18037e-05 Final line search alpha, max atom move = 1 4.18037e-05 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98261 | 0.98261 | 0.98261 | 0.0 | 68.38 Neigh | 0.26874 | 0.26874 | 0.26874 | 0.0 | 18.70 Comm | 0.064852 | 0.064852 | 0.064852 | 0.0 | 4.51 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.07 Other | | 0.1196 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 375 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603228 -452.68339 -452.68339 -159.0849 -152.43161 -52.186759 -272.63634 -452.68339 0 603300 -452.68364 -452.68364 -18.007474 -19.801792 -19.730172 -14.490459 -452.68364 0 603400 -452.68366 -452.68366 3.7831829 17.868169 -2.102163 -4.416457 -452.68366 0 603500 -452.68366 -452.68366 4.2510043 7.7209549 1.3523155 3.6797425 -452.68366 0 603600 -452.68367 -452.68367 -0.51291431 -0.53366655 -0.27151566 -0.73356071 -452.68367 0 603700 -452.68367 -452.68367 0.0112317 0.52119043 -0.11898455 -0.36851078 -452.68367 0 603800 -452.68367 -452.68367 -0.35773402 -2.0162246 0.45875852 0.48426402 -452.68367 0 603900 -452.68367 -452.68367 2.6184301 2.7202553 1.9952468 3.1397881 -452.68367 0 604000 -452.68367 -452.68367 -0.35603556 -0.39835854 -0.232763 -0.43698513 -452.68367 0 604100 -452.68367 -452.68367 -0.0014292358 0.016631492 -0.047474675 0.026555475 -452.68367 0 604200 -452.68367 -452.68367 -0.00081805187 0.0041532466 -0.0030813629 -0.0035260393 -452.68367 0 604300 -452.68367 -452.68367 -9.7241546e-05 -0.00059200652 -0.0004685308 0.00076881268 -452.68367 0 604343 -452.68367 -452.68367 -0.00011447732 -0.00011461132 -9.9486023e-05 -0.00012933461 -452.68367 0 Loop time of 1.46268 on 1 procs for 1115 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 = -452.683388406 -452.683667572 -452.683667572 Force two-norm initial, final = 0.339303 2.17221e-07 Force max component initial, final = 0.290074 1.37611e-07 Final line search alpha, max atom move = 1 1.37611e-07 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1122 | 1.1122 | 1.1122 | 0.0 | 76.04 Neigh | 0.15567 | 0.15567 | 0.15567 | 0.0 | 10.64 Comm | 0.054643 | 0.054643 | 0.054643 | 0.0 | 3.74 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.09 Other | | 0.1387 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 207 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604343 -452.68921 -452.68921 -208.51476 -392.49878 -37.642752 -195.40276 -452.68921 0 604400 -452.68949 -452.68949 -23.423141 -29.935317 -32.801243 -7.5328641 -452.68949 0 604500 -452.6895 -452.6895 3.1998542 1.8386278 0.85967506 6.9012597 -452.6895 0 604600 -452.6895 -452.6895 0.29766938 0.022257576 0.48078759 0.38996297 -452.6895 0 604700 -452.6895 -452.6895 -0.015958356 -0.1956938 0.1205837 0.027235028 -452.6895 0 604800 -452.6895 -452.6895 -0.0006318944 -0.00053631779 -0.001521465 0.00016209961 -452.6895 0 604900 -452.6895 -452.6895 1.7806747e-05 4.4746608e-05 -0.00033926246 0.0003479361 -452.6895 0 605000 -452.6895 -452.6895 -1.4039364e-05 -1.1312228e-05 -1.8546525e-05 -1.225934e-05 -452.6895 0 605100 -452.6895 -452.6895 -1.0985209e-08 -5.4982334e-08 -2.6780197e-08 4.8806903e-08 -452.6895 0 605200 -452.6895 -452.6895 -7.2566824e-09 2.5013697e-09 -3.5574767e-08 1.130335e-08 -452.6895 0 605300 -452.6895 -452.6895 -6.9466186e-09 -2.8807287e-08 -2.5352185e-08 3.3319616e-08 -452.6895 0 605385 -452.6895 -452.6895 9.4431384e-09 1.2823914e-08 8.8912032e-09 6.6142981e-09 -452.6895 0 Loop time of 1.3026 on 1 procs for 1042 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 = -452.689207609 -452.689499815 -452.689499815 Force two-norm initial, final = 0.471932 1.88898e-11 Force max component initial, final = 0.417565 1.3645e-11 Final line search alpha, max atom move = 1 1.3645e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99835 | 0.99835 | 0.99835 | 0.0 | 76.64 Neigh | 0.10528 | 0.10528 | 0.10528 | 0.0 | 8.08 Comm | 0.067235 | 0.067235 | 0.067235 | 0.0 | 5.16 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.08 Other | | 0.1304 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 114 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 : 605385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605385 -452.71182 -452.71182 -183.26272 -240.69683 -52.82555 -256.26578 -452.71182 0 605400 -452.71217 -452.71217 -75.355789 -43.167305 -156.7323 -26.167759 -452.71217 0 605500 -452.71223 -452.71223 8.4908364 10.62719 13.115109 1.73021 -452.71223 0 605600 -452.71224 -452.71224 -0.11248601 1.3391654 -0.14189723 -1.5347262 -452.71224 0 605700 -452.71224 -452.71224 0.0051115633 0.25446584 0.10184478 -0.34097593 -452.71224 0 605800 -452.71224 -452.71224 0.037749977 0.064648209 -0.030339458 0.078941179 -452.71224 0 605900 -452.71224 -452.71224 -0.010295305 -0.026853409 0.0097231539 -0.013755661 -452.71224 0 606000 -452.71224 -452.71224 -0.014236835 -0.018767667 -0.011054214 -0.012888624 -452.71224 0 606100 -452.71224 -452.71224 0.011795099 0.019108634 0.0056972265 0.010579436 -452.71224 0 606200 -452.71224 -452.71224 5.7261171e-07 6.8556228e-05 -0.00013520835 6.8369958e-05 -452.71224 0 606300 -452.71224 -452.71224 1.6139115e-07 1.4515791e-06 -4.3196573e-07 -5.3543994e-07 -452.71224 0 606400 -452.71224 -452.71224 3.5374021e-08 3.0509219e-08 3.1311263e-08 4.430158e-08 -452.71224 0 606409 -452.71224 -452.71224 -4.3672055e-09 4.4332748e-09 9.531944e-09 -2.7066835e-08 -452.71224 0 Loop time of 1.28535 on 1 procs for 1024 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 = -452.711822753 -452.712243208 -452.712243208 Force two-norm initial, final = 0.386252 3.49912e-11 Force max component initial, final = 0.2726 2.87912e-11 Final line search alpha, max atom move = 1 2.87912e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97466 | 0.97466 | 0.97466 | 0.0 | 75.83 Neigh | 0.14337 | 0.14337 | 0.14337 | 0.0 | 11.15 Comm | 0.041266 | 0.041266 | 0.041266 | 0.0 | 3.21 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.08 Other | | 0.1248 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 152 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606409 -452.74255 -452.74255 -139.79943 -47.525761 -71.098629 -300.77389 -452.74255 0 606500 -452.7431 -452.7431 -2.3770371 0.51725534 -0.81173477 -6.8366319 -452.7431 0 606600 -452.74311 -452.74311 -11.814939 -16.318626 -19.99685 0.87065865 -452.74311 0 606700 -452.74311 -452.74311 -1.8902982 -3.6900902 -0.8570821 -1.1237222 -452.74311 0 606800 -452.74311 -452.74311 -0.35605422 -0.41155626 -0.21696605 -0.43964035 -452.74311 0 606900 -452.74311 -452.74311 -0.018097198 -0.07191596 0.019618751 -0.0019943857 -452.74311 0 607000 -452.74311 -452.74311 0.00027044992 -0.0009550263 0.00110071 0.000665666 -452.74311 0 607100 -452.74311 -452.74311 0.00036991384 -9.2665546e-05 0.00060067846 0.0006017286 -452.74311 0 607200 -452.74311 -452.74311 -2.3590633e-06 -1.3232239e-05 8.4873474e-06 -2.3322983e-06 -452.74311 0 607300 -452.74311 -452.74311 2.3624232e-07 3.0156754e-07 -2.3638617e-07 6.4354559e-07 -452.74311 0 607313 -452.74311 -452.74311 -1.2703745e-07 -1.0974207e-07 -2.8088871e-07 9.5184306e-09 -452.74311 0 Loop time of 1.0873 on 1 procs for 904 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 = -452.742554792 -452.74310956 -452.74310956 Force two-norm initial, final = 0.344864 3.23752e-10 Force max component initial, final = 0.319913 2.98729e-10 Final line search alpha, max atom move = 1 2.98729e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88966 | 0.88966 | 0.88966 | 0.0 | 81.82 Neigh | 0.05807 | 0.05807 | 0.05807 | 0.0 | 5.34 Comm | 0.025867 | 0.025867 | 0.025867 | 0.0 | 2.38 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.08 Other | | 0.1126 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 142 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607313 -452.77875 -452.77875 -169.24524 -28.801917 -94.130065 -384.80375 -452.77875 0 607400 -452.77964 -452.77964 4.1775041 4.0429774 3.9478016 4.5417333 -452.77964 0 607500 -452.77965 -452.77965 -0.41530118 -0.40942119 -0.59674123 -0.23974113 -452.77965 0 607600 -452.77965 -452.77965 -0.41581093 -0.49816113 0.23268292 -0.98195459 -452.77965 0 607700 -452.77965 -452.77965 0.1921393 0.25006902 0.13674795 0.18960093 -452.77965 0 607800 -452.77965 -452.77965 0.005607272 -0.022097194 0.018767172 0.020151839 -452.77965 0 607900 -452.77965 -452.77965 0.0025353179 0.0035229757 0.0042235006 -0.0001405227 -452.77965 0 607926 -452.77965 -452.77965 0.00053147062 0.0025586847 0.00011141345 -0.0010756863 -452.77965 0 Loop time of 1.17919 on 1 procs for 613 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 = -452.778751402 -452.779654916 -452.779654916 Force two-norm initial, final = 0.437865 2.97188e-06 Force max component initial, final = 0.409255 2.7208e-06 Final line search alpha, max atom move = 1 2.7208e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88268 | 0.88268 | 0.88268 | 0.0 | 74.85 Neigh | 0.15465 | 0.15465 | 0.15465 | 0.0 | 13.11 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 1.89 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.06 Other | | 0.1188 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 195 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607926 -452.81815 -452.81815 -246.04276 -120.9968 -134.25842 -482.87304 -452.81815 0 608000 -452.8196 -452.8196 11.652026 13.370413 13.725823 7.859843 -452.8196 0 608100 -452.81966 -452.81966 -2.9959643 -4.732574 7.7465479 -12.001867 -452.81966 0 608200 -452.81966 -452.81966 -3.5395032 -2.5736308 -4.1956534 -3.8492254 -452.81966 0 608300 -452.81967 -452.81967 0.87636725 -0.39063929 -1.4382717 4.4580127 -452.81967 0 608400 -452.81967 -452.81967 -0.34166037 -1.2640963 -0.014119066 0.25323422 -452.81967 0 608500 -452.81967 -452.81967 0.12411905 -0.35959203 0.6041714 0.12777778 -452.81967 0 608600 -452.81967 -452.81967 0.00085770073 0.00038333668 0.0011296692 0.0010600963 -452.81967 0 608691 -452.81967 -452.81967 -4.9473474e-07 -2.6360363e-07 -5.863022e-07 -6.3429839e-07 -452.81967 0 Loop time of 0.753814 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.818154076 -452.819665758 -452.819665758 Force two-norm initial, final = 0.567273 1.13725e-09 Force max component initial, final = 0.513503 6.74568e-10 Final line search alpha, max atom move = 1 6.74568e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5505 | 0.5505 | 0.5505 | 0.0 | 73.03 Neigh | 0.10373 | 0.10373 | 0.10373 | 0.0 | 13.76 Comm | 0.028029 | 0.028029 | 0.028029 | 0.0 | 3.72 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.11 Other | | 0.07054 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 222 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608691 -452.87032 -452.87032 -322.59855 -332.87514 -203.24802 -431.6725 -452.87032 0 608700 -452.87191 -452.87191 -49.025129 -24.264295 -103.95194 -18.85915 -452.87191 0 608800 -452.87254 -452.87254 4.4954361 6.6428152 7.4459943 -0.60250132 -452.87254 0 608900 -452.87257 -452.87257 1.8525576 3.8499309 5.201693 -3.4939512 -452.87257 0 609000 -452.87257 -452.87257 -6.0708385 -1.6544668 0.72766306 -17.285712 -452.87257 0 609100 -452.87258 -452.87258 -1.3524244 -3.706194 4.2550917 -4.6061707 -452.87258 0 609200 -452.87258 -452.87258 0.89447865 0.12103871 -0.26314303 2.8255403 -452.87258 0 609300 -452.87258 -452.87258 2.7379334 3.1005314 4.5566416 0.55662712 -452.87258 0 609400 -452.87258 -452.87258 -0.19283316 -0.20939856 -0.052265559 -0.31683536 -452.87258 0 609500 -452.87258 -452.87258 -0.044250794 -0.22977474 -0.28689391 0.38391627 -452.87258 0 609600 -452.87258 -452.87258 0.20908823 0.12721155 0.18944818 0.31060497 -452.87258 0 609700 -452.87258 -452.87258 -0.053256824 0.13140449 0.51679513 -0.80797009 -452.87258 0 609800 -452.87258 -452.87258 -0.030391352 -0.035869321 -0.017498913 -0.037805823 -452.87258 0 609900 -452.87258 -452.87258 -0.032194289 -0.02845029 -0.053597567 -0.014535009 -452.87258 0 610000 -452.87258 -452.87258 -0.0023288743 -0.0062001994 0.00062299511 -0.0014094187 -452.87258 0 610100 -452.87258 -452.87258 -2.9381486e-05 -6.0492321e-05 0.00046724743 -0.00049489957 -452.87258 0 610200 -452.87258 -452.87258 -3.4750634e-07 3.3983339e-06 -4.5817053e-06 1.4085238e-07 -452.87258 0 610300 -452.87258 -452.87258 -2.2930215e-08 7.1803662e-08 -3.6637948e-09 -1.3693051e-07 -452.87258 0 610351 -452.87258 -452.87258 3.7518953e-10 2.9114988e-09 2.6925968e-09 -4.478527e-09 -452.87258 0 Loop time of 1.81403 on 1 procs for 1660 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 = -452.870315101 -452.872580717 -452.872580717 Force two-norm initial, final = 0.643479 1.11589e-11 Force max component initial, final = 0.45898 4.76183e-12 Final line search alpha, max atom move = 1 4.76183e-12 Iterations, force evaluations = 1660 3320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4098 | 1.4098 | 1.4098 | 0.0 | 77.72 Neigh | 0.1557 | 0.1557 | 0.1557 | 0.0 | 8.58 Comm | 0.057476 | 0.057476 | 0.057476 | 0.0 | 3.17 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.02 Modify | 0.0018067 | 0.0018067 | 0.0018067 | 0.0 | 0.10 Other | | 0.1888 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 358 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610351 -452.93346 -452.93346 -516.63075 -243.38012 -121.08389 -1185.4282 -452.93346 0 610400 -452.93919 -452.93919 332.18129 88.328061 580.54955 327.66627 -452.93919 0 610500 -452.93987 -452.93987 1.123102 -1.7148198 -2.2171457 7.3012716 -452.93987 0 610600 -452.93995 -452.93995 -8.0886767 -14.779521 -12.411644 2.925135 -452.93995 0 610700 -452.93996 -452.93996 3.0952298 3.164151 3.0409721 3.0805663 -452.93996 0 610800 -452.93997 -452.93997 5.6960006 3.639844 4.7175489 8.7306088 -452.93997 0 610900 -452.93997 -452.93997 0.012972928 0.00059496235 0.40409188 -0.36576806 -452.93997 0 611000 -452.93997 -452.93997 0.0071510768 0.058142926 -0.015810458 -0.020879237 -452.93997 0 611100 -452.93997 -452.93997 -0.0010641128 -0.00030513285 -0.00034365466 -0.002543551 -452.93997 0 611144 -452.93997 -452.93997 -4.9846371e-05 0.00052862497 -0.00040698714 -0.00027117694 -452.93997 0 Loop time of 1.03305 on 1 procs for 793 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 = -452.933463372 -452.939966698 -452.939966698 Force two-norm initial, final = 1.31249 1.34659e-06 Force max component initial, final = 1.26013 5.61664e-07 Final line search alpha, max atom move = 1 5.61664e-07 Iterations, force evaluations = 793 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69566 | 0.69566 | 0.69566 | 0.0 | 67.34 Neigh | 0.18751 | 0.18751 | 0.18751 | 0.0 | 18.15 Comm | 0.059436 | 0.059436 | 0.059436 | 0.0 | 5.75 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.09 Other | | 0.0894 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 314 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611144 -453.01426 -453.01426 -238.37914 37.491061 -31.525052 -721.10341 -453.01426 0 611200 -453.01677 -453.01677 19.082137 25.217465 28.334065 3.694881 -453.01677 0 611300 -453.01692 -453.01692 -5.2580309 -9.9113649 -8.5764741 2.7137464 -453.01692 0 611400 -453.01698 -453.01698 0.025600447 0.056751316 -0.31119028 0.33124031 -453.01698 0 611500 -453.01698 -453.01698 0.12862387 0.079398592 0.20831662 0.098156399 -453.01698 0 611600 -453.01698 -453.01698 1.400412 1.1927805 2.1487927 0.85966272 -453.01698 0 611700 -453.01698 -453.01698 0.044065997 0.0396452 0.05579698 0.036755812 -453.01698 0 611800 -453.01698 -453.01698 -0.0011736694 -0.0015638996 -0.00071765869 -0.0012394498 -453.01698 0 611880 -453.01698 -453.01698 2.4119086e-07 8.7631554e-06 -7.3993371e-06 -6.4024573e-07 -453.01698 0 Loop time of 1.32198 on 1 procs for 736 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 = -453.014260095 -453.016982201 -453.016982201 Force two-norm initial, final = 0.788346 1.35373e-08 Force max component initial, final = 0.766256 9.30854e-09 Final line search alpha, max atom move = 1 9.30854e-09 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86331 | 0.86331 | 0.86331 | 0.0 | 65.30 Neigh | 0.2639 | 0.2639 | 0.2639 | 0.0 | 19.96 Comm | 0.041798 | 0.041798 | 0.041798 | 0.0 | 3.16 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.06 Other | | 0.1521 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 240 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611880 -453.09026 -453.09026 46.15379 307.9989 165.56624 -335.10377 -453.09026 0 611900 -453.09117 -453.09117 -63.895373 -180.57666 -22.32182 11.212364 -453.09117 0 612000 -453.09127 -453.09127 -15.060297 -18.316196 -21.171864 -5.6928298 -453.09127 0 612100 -453.09128 -453.09128 -2.9497723 -4.0242667 -1.7844997 -3.0405506 -453.09128 0 612200 -453.09129 -453.09129 -1.8673671 -0.81072171 1.3237817 -6.1151611 -453.09129 0 612300 -453.09129 -453.09129 0.78933001 0.67556735 1.0016968 0.69072585 -453.09129 0 612400 -453.09129 -453.09129 -0.043350243 0.036204413 -0.13129008 -0.034965064 -453.09129 0 612500 -453.09129 -453.09129 -0.020938919 -0.038656607 -0.01677721 -0.0073829401 -453.09129 0 612600 -453.09129 -453.09129 0.0001602661 0.00069957251 -0.00060052605 0.00038175185 -453.09129 0 612700 -453.09129 -453.09129 0.00015556573 -1.6195004e-05 0.00040599621 7.6895993e-05 -453.09129 0 612800 -453.09129 -453.09129 -3.4804543e-07 -3.6991343e-07 -3.9158584e-07 -2.8263702e-07 -453.09129 0 612844 -453.09129 -453.09129 -5.2987527e-07 -7.0867762e-07 -5.7885793e-07 -3.0209026e-07 -453.09129 0 Loop time of 1.39212 on 1 procs for 964 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 = -453.09026483 -453.09128557 -453.09128557 Force two-norm initial, final = 0.527648 1.02471e-09 Force max component initial, final = 0.35603 7.52735e-10 Final line search alpha, max atom move = 1 7.52735e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 75.63 Neigh | 0.17317 | 0.17317 | 0.17317 | 0.0 | 12.44 Comm | 0.043748 | 0.043748 | 0.043748 | 0.0 | 3.14 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.07 Other | | 0.1211 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 196 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612844 -453.15669 -453.15669 13.588194 186.24022 -61.142542 -84.333098 -453.15669 0 612900 -453.15727 -453.15727 4.1316841 0.53969425 -0.98703366 12.842392 -453.15727 0 613000 -453.15728 -453.15728 -1.2577053 -1.5361534 -1.5658569 -0.67110553 -453.15728 0 613100 -453.15728 -453.15728 -0.393349 -0.25480502 -0.85225657 -0.072985431 -453.15728 0 613200 -453.15728 -453.15728 -0.95800305 -0.72298444 -1.0303331 -1.1206917 -453.15728 0 613300 -453.15728 -453.15728 -0.007633661 -0.024507698 -0.003035815 0.0046425302 -453.15728 0 613351 -453.15728 -453.15728 0.02069594 0.0028000718 0.035651696 0.023636051 -453.15728 0 Loop time of 0.699189 on 1 procs for 507 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 = -453.156691303 -453.157277518 -453.157277518 Force two-norm initial, final = 0.250511 4.56126e-05 Force max component initial, final = 0.197868 3.78803e-05 Final line search alpha, max atom move = 1 3.78803e-05 Iterations, force evaluations = 507 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51162 | 0.51162 | 0.51162 | 0.0 | 73.17 Neigh | 0.098301 | 0.098301 | 0.098301 | 0.0 | 14.06 Comm | 0.035844 | 0.035844 | 0.035844 | 0.0 | 5.13 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.09 Other | | 0.05272 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613351 -453.20772 -453.20772 321.46175 372.45865 -22.528452 614.45506 -453.20772 0 613400 -453.20866 -453.20866 4.3016324 -12.835673 -22.088772 47.829342 -453.20866 0 613500 -453.20879 -453.20879 9.9986432 4.5101978 0.92073351 24.564998 -453.20879 0 613600 -453.20888 -453.20888 -1.4790663 -0.45781633 -2.8290178 -1.1503647 -453.20888 0 613700 -453.20889 -453.20889 -3.5285933 -3.6699628 -3.769799 -3.1460183 -453.20889 0 613800 -453.20889 -453.20889 -5.1756217 -5.7459773 -5.8825463 -3.8983416 -453.20889 0 613900 -453.20889 -453.20889 -0.66363064 -0.27334419 -2.6376725 0.92012475 -453.20889 0 614000 -453.20889 -453.20889 3.8150519 3.8273063 5.3799546 2.237895 -453.20889 0 614100 -453.20889 -453.20889 0.56952701 1.1753844 0.47566998 0.057526659 -453.20889 0 614200 -453.20889 -453.20889 0.029783937 0.0016680189 0.039432569 0.048251222 -453.20889 0 614300 -453.20889 -453.20889 -0.0088277692 -0.0032977865 -0.01630059 -0.0068849308 -453.20889 0 614400 -453.20889 -453.20889 -0.015126702 0.00045962868 -0.025336575 -0.020503158 -453.20889 0 614500 -453.20889 -453.20889 -0.00068648598 -0.00057038225 0.00014553138 -0.0016346071 -453.20889 0 614600 -453.20889 -453.20889 -7.906959e-05 -0.00023873751 0.00035621187 -0.00035468313 -453.20889 0 614700 -453.20889 -453.20889 -1.0116455e-05 -8.4073527e-06 -7.461489e-06 -1.4480523e-05 -453.20889 0 614800 -453.20889 -453.20889 1.7037142e-05 2.6453098e-05 3.5037888e-05 -1.0379559e-05 -453.20889 0 614900 -453.20889 -453.20889 1.4817892e-07 3.0458057e-07 2.292775e-08 1.1702843e-07 -453.20889 0 615000 -453.20889 -453.20889 3.5571265e-08 -9.2213041e-09 9.8143469e-08 1.7791631e-08 -453.20889 0 615032 -453.20889 -453.20889 1.4566894e-08 1.4586151e-08 1.2169971e-08 1.6944559e-08 -453.20889 0 Loop time of 1.86277 on 1 procs for 1681 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.207723698 -453.20889163 -453.20889163 Force two-norm initial, final = 0.767511 2.72739e-11 Force max component initial, final = 0.652805 1.79982e-11 Final line search alpha, max atom move = 1 1.79982e-11 Iterations, force evaluations = 1681 3377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3948 | 1.3948 | 1.3948 | 0.0 | 74.88 Neigh | 0.20649 | 0.20649 | 0.20649 | 0.0 | 11.09 Comm | 0.074511 | 0.074511 | 0.074511 | 0.0 | 4.00 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.02 Modify | 0.0019541 | 0.0019541 | 0.0019541 | 0.0 | 0.10 Other | | 0.1846 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 352 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615032 -453.23667 -453.23667 -294.50782 -167.17548 -17.919686 -698.4283 -453.23667 0 615100 -453.23795 -453.23795 -112.40603 -100.10843 -108.45424 -128.65543 -453.23795 0 615200 -453.23803 -453.23803 -15.005072 -18.713934 -19.622396 -6.6788856 -453.23803 0 615300 -453.23804 -453.23804 -0.25687526 0.1380759 -0.091514971 -0.8171867 -453.23804 0 615400 -453.23804 -453.23804 0.019943247 -0.081861199 -0.023213535 0.16490447 -453.23804 0 615500 -453.23804 -453.23804 0.12154373 0.12496719 0.097722572 0.14194142 -453.23804 0 615513 -453.23804 -453.23804 0.036994565 0.053730486 -0.053002609 0.11025582 -453.23804 0 Loop time of 0.503758 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.236669846 -453.238044375 -453.238044375 Force two-norm initial, final = 0.769987 0.000142677 Force max component initial, final = 0.742168 0.000117191 Final line search alpha, max atom move = 1 0.000117191 Iterations, force evaluations = 481 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35112 | 0.35112 | 0.35112 | 0.0 | 69.70 Neigh | 0.087049 | 0.087049 | 0.087049 | 0.0 | 17.28 Comm | 0.01979 | 0.01979 | 0.01979 | 0.0 | 3.93 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.10 Other | | 0.04515 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 204 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615513 -453.23799 -453.23799 -28.891611 -54.220199 28.008548 -60.463183 -453.23799 0 615600 -453.23801 -453.23801 0.56246591 -1.2420506 15.660893 -12.731445 -453.23801 0 615700 -453.23801 -453.23801 -0.0060090085 0.0086786109 0.076248739 -0.10295438 -453.23801 0 615800 -453.23801 -453.23801 -0.13748988 -0.29574697 -0.024720567 -0.0920021 -453.23801 0 615900 -453.23801 -453.23801 0.014870194 0.061970609 -0.00078123864 -0.016578788 -453.23801 0 616000 -453.23801 -453.23801 1.5700022e-05 0.00012311341 0.00022497861 -0.00030099195 -453.23801 0 616100 -453.23801 -453.23801 2.6075029e-06 2.8842924e-05 -2.8931423e-05 7.911008e-06 -453.23801 0 616200 -453.23801 -453.23801 1.3895273e-07 8.3139443e-08 2.3414281e-07 9.9575924e-08 -453.23801 0 616300 -453.23801 -453.23801 -1.0478837e-09 1.4325437e-10 -3.8901551e-09 6.0324951e-10 -453.23801 0 616393 -453.23801 -453.23801 -9.9068843e-11 4.0519412e-09 7.2086903e-09 -1.1557838e-08 -453.23801 0 Loop time of 0.783386 on 1 procs for 880 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 = -453.237993607 -453.238005679 -453.238005679 Force two-norm initial, final = 0.0916795 1.65575e-11 Force max component initial, final = 0.0642403 1.22801e-11 Final line search alpha, max atom move = 1 1.22801e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66281 | 0.66281 | 0.66281 | 0.0 | 84.61 Neigh | 0.015686 | 0.015686 | 0.015686 | 0.0 | 2.00 Comm | 0.024606 | 0.024606 | 0.024606 | 0.0 | 3.14 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.12 Other | | 0.07919 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616393 -453.20811 -453.20811 64.042134 -110.34223 52.444612 250.02402 -453.20811 0 616400 -453.20835 -453.20835 -48.292732 16.633232 -154.73283 -6.7786001 -453.20835 0 616500 -453.20867 -453.20867 -33.584507 1.336945 -72.817472 -29.272995 -453.20867 0 616600 -453.2087 -453.2087 4.9043855 12.399076 -5.7235119 8.0375921 -453.2087 0 616700 -453.2087 -453.2087 -0.33423083 -0.43727561 -0.45457973 -0.11083716 -453.2087 0 616800 -453.2087 -453.2087 -0.0061685634 8.635923e-05 -0.13081145 0.1122194 -453.2087 0 616900 -453.2087 -453.2087 0.21988243 0.78811071 0.89839537 -1.0268588 -453.2087 0 617000 -453.2087 -453.2087 0.28248445 0.28438114 0.33786903 0.22520317 -453.2087 0 617100 -453.2087 -453.2087 0.00083688332 0.0083243699 0.010838571 -0.016652291 -453.2087 0 617200 -453.2087 -453.2087 1.8437631e-05 4.3618204e-05 1.5420684e-05 -3.7259942e-06 -453.2087 0 617300 -453.2087 -453.2087 9.3773029e-05 9.3473143e-05 0.00012887015 5.8975795e-05 -453.2087 0 617400 -453.2087 -453.2087 4.7149262e-07 2.3205908e-07 7.3852351e-07 4.4389528e-07 -453.2087 0 617486 -453.2087 -453.2087 2.2414396e-08 2.213001e-08 2.4327261e-08 2.0785917e-08 -453.2087 0 Loop time of 0.985374 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.208105681 -453.208697869 -453.208697869 Force two-norm initial, final = 0.301351 4.55727e-11 Force max component initial, final = 0.265639 2.58491e-11 Final line search alpha, max atom move = 1 2.58491e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7676 | 0.7676 | 0.7676 | 0.0 | 77.90 Neigh | 0.084667 | 0.084667 | 0.084667 | 0.0 | 8.59 Comm | 0.034869 | 0.034869 | 0.034869 | 0.0 | 3.54 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.03 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.12 Other | | 0.09683 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 178 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617486 -453.16417 -453.16417 -441.46643 -417.77884 -304.19502 -602.42544 -453.16417 0 617500 -453.16469 -453.16469 87.450042 132.29111 176.50183 -46.442818 -453.16469 0 617600 -453.16516 -453.16516 -18.571358 -19.163753 -19.748539 -16.801783 -453.16516 0 617700 -453.16519 -453.16519 -29.459279 -29.731804 -10.952582 -47.69345 -453.16519 0 617800 -453.16521 -453.16521 -0.36222507 -0.29985653 -0.41168565 -0.37513301 -453.16521 0 617900 -453.16521 -453.16521 0.15653611 -0.025311411 0.21363851 0.28128122 -453.16521 0 618000 -453.16521 -453.16521 0.019680023 0.0169911 0.015146883 0.026902086 -453.16521 0 618100 -453.16521 -453.16521 -0.0033653014 0.014056124 0.0096699437 -0.033821972 -453.16521 0 618200 -453.16521 -453.16521 -0.0004555653 0.0237166 -0.026585113 0.0015018163 -453.16521 0 618300 -453.16521 -453.16521 0.0026926313 0.0032997559 0.0025762465 0.0022018917 -453.16521 0 618379 -453.16521 -453.16521 -9.9933191e-06 4.5921103e-05 5.6851469e-06 -8.1586207e-05 -453.16521 0 Loop time of 1.42248 on 1 procs for 893 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 = -453.164166322 -453.165211138 -453.165211138 Force two-norm initial, final = 0.845999 1.03254e-07 Force max component initial, final = 0.640117 8.66966e-08 Final line search alpha, max atom move = 1 8.66966e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0822 | 1.0822 | 1.0822 | 0.0 | 76.08 Neigh | 0.12762 | 0.12762 | 0.12762 | 0.0 | 8.97 Comm | 0.075012 | 0.075012 | 0.075012 | 0.0 | 5.27 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.07 Other | | 0.1365 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 272 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618379 -453.11011 -453.11011 20.892115 -156.74111 129.64174 89.775714 -453.11011 0 618400 -453.11072 -453.11072 1.5469777 -3.4814018 -5.0964078 13.218743 -453.11072 0 618500 -453.11075 -453.11075 -0.13557901 0.65365548 1.4901624 -2.5505549 -453.11075 0 618600 -453.11075 -453.11075 0.48136483 1.2191072 -0.28293272 0.50792001 -453.11075 0 618700 -453.11075 -453.11075 0.064962173 0.087137335 0.03235891 0.075390274 -453.11075 0 618800 -453.11075 -453.11075 -0.014899179 0.0019785112 -0.031443022 -0.015233028 -453.11075 0 618900 -453.11075 -453.11075 -0.021982443 0.0024039198 -0.041672708 -0.026678541 -453.11075 0 619000 -453.11075 -453.11075 -0.022321939 -0.025169341 -0.017354402 -0.024442073 -453.11075 0 619100 -453.11075 -453.11075 0.19397987 0.14924298 0.21314128 0.21955536 -453.11075 0 619200 -453.11075 -453.11075 0.0011822775 0.0020370131 0.00060562451 0.00090419479 -453.11075 0 619287 -453.11075 -453.11075 -4.7285235e-05 -0.00068338775 0.00043956628 0.00010196576 -453.11075 0 Loop time of 0.988279 on 1 procs for 908 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.110111047 -453.110747915 -453.110747915 Force two-norm initial, final = 0.262411 9.9927e-07 Force max component initial, final = 0.166503 7.26122e-07 Final line search alpha, max atom move = 1 7.26122e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79699 | 0.79699 | 0.79699 | 0.0 | 80.64 Neigh | 0.069442 | 0.069442 | 0.069442 | 0.0 | 7.03 Comm | 0.023245 | 0.023245 | 0.023245 | 0.0 | 2.35 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.09 Other | | 0.09759 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 103 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 : 619287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619287 -453.04565 -453.04565 66.649717 -69.857586 -33.647237 303.45398 -453.04565 0 619300 -453.04653 -453.04653 -102.75177 -115.27058 -110.90708 -82.077646 -453.04653 0 619400 -453.04672 -453.04672 18.321341 36.539073 -2.5745242 20.999473 -453.04672 0 619500 -453.04673 -453.04673 -0.57848543 -0.11828562 0.042942218 -1.6601129 -453.04673 0 619600 -453.04673 -453.04673 -0.45826131 -0.35399189 -3.9498588 2.9290667 -453.04673 0 619700 -453.04673 -453.04673 -0.3491042 -0.82389463 -0.47035173 0.24693376 -453.04673 0 619800 -453.04673 -453.04673 -0.0014307145 -0.0011701495 -0.0011839632 -0.0019380308 -453.04673 0 619900 -453.04673 -453.04673 -8.4443288e-06 -8.8871692e-06 -6.8422505e-06 -9.6035666e-06 -453.04673 0 620000 -453.04673 -453.04673 1.9104964e-06 2.5114734e-06 2.3074852e-06 9.1253073e-07 -453.04673 0 620100 -453.04673 -453.04673 -3.0667398e-09 5.9069376e-09 -1.229663e-08 -2.8105274e-09 -453.04673 0 620197 -453.04673 -453.04673 7.7877211e-09 -5.491369e-09 1.5579742e-08 1.327479e-08 -453.04673 0 Loop time of 0.850411 on 1 procs for 910 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 = -453.045645374 -453.046726407 -453.046726407 Force two-norm initial, final = 0.360406 2.41332e-11 Force max component initial, final = 0.322364 1.65522e-11 Final line search alpha, max atom move = 1 1.65522e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6215 | 0.6215 | 0.6215 | 0.0 | 73.08 Neigh | 0.10222 | 0.10222 | 0.10222 | 0.0 | 12.02 Comm | 0.041134 | 0.041134 | 0.041134 | 0.0 | 4.84 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.10 Other | | 0.08455 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 158 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 : 620197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620197 -452.97687 -452.97687 157.46833 -6.392967 26.837628 451.96033 -452.97687 0 620200 -452.97696 -452.97696 83.465738 113.66964 119.13334 17.594236 -452.97696 0 620300 -452.97842 -452.97842 -31.598573 -18.002527 -38.236838 -38.556356 -452.97842 0 620400 -452.97846 -452.97846 -7.5280596 -7.5104146 -7.9822615 -7.0915026 -452.97846 0 620500 -452.97846 -452.97846 -0.090495223 0.48397834 -0.91613904 0.16067503 -452.97846 0 620600 -452.97846 -452.97846 0.21076998 0.19135222 0.22111246 0.21984526 -452.97846 0 620641 -452.97846 -452.97846 -0.051867157 -0.044372497 -0.098545146 -0.012683829 -452.97846 0 Loop time of 0.524411 on 1 procs for 444 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 = -452.976869417 -452.978462872 -452.978462872 Force two-norm initial, final = 0.507511 0.00015737 Force max component initial, final = 0.480152 0.000104709 Final line search alpha, max atom move = 1 0.000104709 Iterations, force evaluations = 444 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40324 | 0.40324 | 0.40324 | 0.0 | 76.89 Neigh | 0.070365 | 0.070365 | 0.070365 | 0.0 | 13.42 Comm | 0.015685 | 0.015685 | 0.015685 | 0.0 | 2.99 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.08 Other | | 0.0346 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 170 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620641 -452.91011 -452.91011 243.33953 131.96848 59.281429 538.76867 -452.91011 0 620700 -452.91195 -452.91195 -24.937394 -7.2201871 -2.7344271 -64.857568 -452.91195 0 620800 -452.91207 -452.91207 6.2648193 12.046844 9.4881434 -2.7405299 -452.91207 0 620900 -452.91207 -452.91207 -1.4354304 -1.1748956 -1.8736282 -1.2577676 -452.91207 0 621000 -452.91207 -452.91207 -0.03566535 0.17915913 0.1783162 -0.46447138 -452.91207 0 621100 -452.91207 -452.91207 0.2001593 0.49900989 0.061321527 0.04014648 -452.91207 0 621200 -452.91207 -452.91207 -0.0016849181 0.011816036 -0.0080024193 -0.0088683705 -452.91207 0 621288 -452.91207 -452.91207 9.0646984e-05 -6.6874062e-05 0.0024202677 -0.0020814527 -452.91207 0 Loop time of 0.80307 on 1 procs for 647 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 = -452.910114602 -452.912074085 -452.912074085 Force two-norm initial, final = 0.617603 7.576e-06 Force max component initial, final = 0.572436 2.57216e-06 Final line search alpha, max atom move = 1 2.57216e-06 Iterations, force evaluations = 647 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50025 | 0.50025 | 0.50025 | 0.0 | 62.29 Neigh | 0.21182 | 0.21182 | 0.21182 | 0.0 | 26.38 Comm | 0.023497 | 0.023497 | 0.023497 | 0.0 | 2.93 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.09 Other | | 0.06671 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 248 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621288 -452.85678 -452.85678 538.43779 727.6961 179.26906 708.3482 -452.85678 0 621300 -452.8589 -452.8589 126.71721 345.12978 108.93187 -73.910018 -452.8589 0 621400 -452.85942 -452.85942 -1.2267061 -7.3015497 -7.5986656 11.220097 -452.85942 0 621500 -452.85946 -452.85946 7.5854864 0.078019195 1.269109 21.409331 -452.85946 0 621600 -452.85946 -452.85946 -2.6609327 -2.1910585 -3.1586707 -2.633069 -452.85946 0 621700 -452.85946 -452.85946 -0.76907756 -0.44761147 -0.43875105 -1.4208701 -452.85946 0 621800 -452.85946 -452.85946 0.22808849 0.24124253 0.21367783 0.2293451 -452.85946 0 621900 -452.85946 -452.85946 -0.0015566443 -0.001859792 0.030738801 -0.033548941 -452.85946 0 622000 -452.85946 -452.85946 0.00052343807 -0.005844162 -0.0021595996 0.0095740758 -452.85946 0 622100 -452.85946 -452.85946 1.4436532e-05 0.00012539588 5.5240337e-06 -8.7610314e-05 -452.85946 0 622200 -452.85946 -452.85946 1.6312656e-07 -1.3150446e-06 1.3900565e-07 1.6654186e-06 -452.85946 0 622300 -452.85946 -452.85946 -1.4816027e-08 -2.7881957e-08 2.3218878e-08 -3.9785001e-08 -452.85946 0 622400 -452.85946 -452.85946 -1.3016883e-08 -5.1435836e-09 -1.9864863e-08 -1.4042204e-08 -452.85946 0 622500 -452.85946 -452.85946 4.0297426e-09 4.4189761e-09 -6.9435192e-10 8.3646035e-09 -452.85946 0 622509 -452.85946 -452.85946 3.8727616e-10 -1.6173288e-09 1.1885456e-09 1.5906117e-09 -452.85946 0 Loop time of 1.47609 on 1 procs for 1221 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 = -452.856783169 -452.859461981 -452.859461981 Force two-norm initial, final = 1.11652 3.72544e-12 Force max component initial, final = 0.773291 1.71882e-12 Final line search alpha, max atom move = 1 1.71882e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1521 | 1.1521 | 1.1521 | 0.0 | 78.05 Neigh | 0.13064 | 0.13064 | 0.13064 | 0.0 | 8.85 Comm | 0.047538 | 0.047538 | 0.047538 | 0.0 | 3.22 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.017254 | 0.017254 | 0.017254 | 0.0 | 1.17 Other | | 0.1283 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 230 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622509 -452.8134 -452.8134 189.1028 65.645312 32.904683 468.75839 -452.8134 0 622600 -452.81457 -452.81457 2.6589243 7.6264195 15.330454 -14.980101 -452.81457 0 622700 -452.81461 -452.81461 -5.4328296 -4.7869283 -4.5415737 -6.9699868 -452.81461 0 622800 -452.81462 -452.81462 -4.0383585 -5.9678202 -1.2698131 -4.8774421 -452.81462 0 622900 -452.81462 -452.81462 0.15640781 -0.30389882 0.32025936 0.45286288 -452.81462 0 623000 -452.81462 -452.81462 -0.43124935 -0.59486368 -0.35556422 -0.34332014 -452.81462 0 623100 -452.81462 -452.81462 0.013865899 0.016114915 0.050387825 -0.024905042 -452.81462 0 623162 -452.81462 -452.81462 0.04142062 0.065487473 0.043198869 0.015575518 -452.81462 0 Loop time of 1.22404 on 1 procs for 653 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 = -452.813401939 -452.814618875 -452.814618875 Force two-norm initial, final = 0.520325 0.000113629 Force max component initial, final = 0.498239 6.96195e-05 Final line search alpha, max atom move = 1 6.96195e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8693 | 0.8693 | 0.8693 | 0.0 | 71.02 Neigh | 0.22254 | 0.22254 | 0.22254 | 0.0 | 18.18 Comm | 0.04442 | 0.04442 | 0.04442 | 0.0 | 3.63 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.08697 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 270 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623162 -452.77549 -452.77549 175.56677 59.918718 30.956266 435.82534 -452.77549 0 623200 -452.7763 -452.7763 0.30583576 -7.2102746 -8.9642531 17.092035 -452.7763 0 623300 -452.7764 -452.7764 31.427603 39.200788 37.780753 17.301267 -452.7764 0 623400 -452.77643 -452.77643 -2.565621 -0.038954584 -1.0958908 -6.5620177 -452.77643 0 623500 -452.77643 -452.77643 -0.17435031 0.43968895 0.19142388 -1.1541638 -452.77643 0 623600 -452.77643 -452.77643 -0.041880619 0.0011726827 0.0017088603 -0.1285234 -452.77643 0 623700 -452.77643 -452.77643 -0.0018984238 0.0052749057 -0.0065603579 -0.0044098193 -452.77643 0 623726 -452.77643 -452.77643 -0.00042437191 -0.0017197647 0.0013089053 -0.0008622563 -452.77643 0 Loop time of 0.735535 on 1 procs for 564 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 = -452.775494301 -452.776425746 -452.776425746 Force two-norm initial, final = 0.480263 3.704e-06 Force max component initial, final = 0.463295 1.8285e-06 Final line search alpha, max atom move = 1 1.8285e-06 Iterations, force evaluations = 564 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53405 | 0.53405 | 0.53405 | 0.0 | 72.61 Neigh | 0.11596 | 0.11596 | 0.11596 | 0.0 | 15.77 Comm | 0.020556 | 0.020556 | 0.020556 | 0.0 | 2.79 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.08 Other | | 0.06427 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 201 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623726 -452.74744 -452.74744 284.72143 278.5281 61.436889 514.19929 -452.74744 0 623800 -452.74854 -452.74854 -99.046304 -103.78432 -111.34008 -82.014508 -452.74854 0 623900 -452.74862 -452.74862 -5.0417331 15.662569 7.5094109 -38.297179 -452.74862 0 624000 -452.74865 -452.74865 -1.5353363 1.3498531 -9.7100222 3.7541601 -452.74865 0 624100 -452.74866 -452.74866 2.3161043 0.32841571 0.058113943 6.5617833 -452.74866 0 624200 -452.74866 -452.74866 1.1882334 3.0237049 0.86939928 -0.32840401 -452.74866 0 624300 -452.74866 -452.74866 0.011566044 0.0067895477 0.013071938 0.014836646 -452.74866 0 624319 -452.74866 -452.74866 -0.015666751 -0.0097720561 -0.020387009 -0.016841189 -452.74866 0 Loop time of 0.659968 on 1 procs for 593 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.747438031 -452.748656849 -452.748656849 Force two-norm initial, final = 0.633373 3.40087e-05 Force max component initial, final = 0.546676 2.16833e-05 Final line search alpha, max atom move = 1 2.16833e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43998 | 0.43998 | 0.43998 | 0.0 | 66.67 Neigh | 0.1382 | 0.1382 | 0.1382 | 0.0 | 20.94 Comm | 0.026459 | 0.026459 | 0.026459 | 0.0 | 4.01 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.09 Other | | 0.05458 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 304 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624319 -452.74103 -452.74103 439.95127 470.31216 116.07411 733.46753 -452.74103 0 624400 -452.74347 -452.74347 -18.182206 35.709468 -0.37767716 -89.878408 -452.74347 0 624500 -452.74371 -452.74371 -4.3368398 -6.2106974 -6.355671 -0.44415106 -452.74371 0 624600 -452.74372 -452.74372 -1.0586212 -0.86396744 -0.86429774 -1.4475984 -452.74372 0 624700 -452.74372 -452.74372 -0.47201223 -0.29257997 -0.36939247 -0.75406425 -452.74372 0 624800 -452.74372 -452.74372 0.32218191 1.184791 -0.37101086 0.15276561 -452.74372 0 624900 -452.74372 -452.74372 0.17247678 0.37208902 0.1160827 0.029258598 -452.74372 0 625000 -452.74372 -452.74372 0.0061045151 0.010945925 0.011608121 -0.0042405007 -452.74372 0 625100 -452.74372 -452.74372 -0.00048224788 0.0040191881 -0.004871296 -0.00059463568 -452.74372 0 625200 -452.74372 -452.74372 -8.7046928e-05 -6.2411898e-05 0.00057544068 -0.00077416957 -452.74372 0 625208 -452.74372 -452.74372 -7.1608866e-05 -0.00083289897 0.00042175095 0.00019632142 -452.74372 0 Loop time of 0.802607 on 1 procs for 889 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 = -452.741033655 -452.743723043 -452.743723043 Force two-norm initial, final = 0.941333 1.11499e-06 Force max component initial, final = 0.779958 8.85904e-07 Final line search alpha, max atom move = 1 8.85904e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59382 | 0.59382 | 0.59382 | 0.0 | 73.99 Neigh | 0.10492 | 0.10492 | 0.10492 | 0.0 | 13.07 Comm | 0.029288 | 0.029288 | 0.029288 | 0.0 | 3.65 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.03 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.11 Other | | 0.07345 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 252 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625208 -452.7453 -452.7453 15.244965 37.246173 -6.4608227 14.949544 -452.7453 0 625300 -452.74546 -452.74546 -1.3088326 -3.4702041 2.7703253 -3.2266191 -452.74546 0 625400 -452.74548 -452.74548 -16.169023 -20.603133 -10.648439 -17.255498 -452.74548 0 625500 -452.74549 -452.74549 0.95078827 1.069408 1.6137305 0.16922631 -452.74549 0 625600 -452.74549 -452.74549 -0.59488985 1.3933342 2.0086381 -5.1866419 -452.74549 0 625700 -452.74549 -452.74549 -1.7889825 -2.5489654 -1.5358281 -1.2821538 -452.74549 0 625800 -452.74549 -452.74549 -1.6851065 -3.1596119 -0.63903018 -1.2566774 -452.74549 0 625900 -452.74549 -452.74549 -0.12450791 0.15918903 -0.29322135 -0.23949141 -452.74549 0 626000 -452.74549 -452.74549 0.16411682 0.1419808 0.064302902 0.28606676 -452.74549 0 626100 -452.74549 -452.74549 -0.011626055 -0.011836179 -0.010284867 -0.01275712 -452.74549 0 626174 -452.74549 -452.74549 -0.011171732 -0.016056106 0.0080475703 -0.025506662 -452.74549 0 Loop time of 0.851355 on 1 procs for 966 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 = -452.745295747 -452.7454897 -452.7454897 Force two-norm initial, final = 0.058547 3.93362e-05 Force max component initial, final = 0.0396202 2.71335e-05 Final line search alpha, max atom move = 1 2.71335e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66789 | 0.66789 | 0.66789 | 0.0 | 78.45 Neigh | 0.069036 | 0.069036 | 0.069036 | 0.0 | 8.11 Comm | 0.029562 | 0.029562 | 0.029562 | 0.0 | 3.47 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.11 Other | | 0.08373 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626174 -452.75897 -452.75897 -327.67031 -607.87985 -43.110882 -332.02019 -452.75897 0 626200 -452.75966 -452.75966 41.791514 42.149038 43.281656 39.94385 -452.75966 0 626300 -452.75971 -452.75971 8.6605224 10.546018 10.878948 4.5566009 -452.75971 0 626400 -452.75972 -452.75972 0.80332121 0.7432274 0.72593189 0.94080435 -452.75972 0 626500 -452.75973 -452.75973 -0.25710555 -0.30154753 -0.45114738 -0.018621735 -452.75973 0 626600 -452.75973 -452.75973 -0.09663885 -0.14227726 0.26311013 -0.41074942 -452.75973 0 626687 -452.75973 -452.75973 -0.077633385 -0.06211539 -0.066266425 -0.10451834 -452.75973 0 Loop time of 0.518819 on 1 procs for 513 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 = -452.758968999 -452.759727571 -452.759727571 Force two-norm initial, final = 0.744143 0.000147648 Force max component initial, final = 0.646607 0.00011116 Final line search alpha, max atom move = 1 0.00011116 Iterations, force evaluations = 513 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36142 | 0.36142 | 0.36142 | 0.0 | 69.66 Neigh | 0.090419 | 0.090419 | 0.090419 | 0.0 | 17.43 Comm | 0.020444 | 0.020444 | 0.020444 | 0.0 | 3.94 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.12 Other | | 0.04584 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 210 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626687 -452.78457 -452.78457 -128.11547 -105.59786 -28.308064 -250.44049 -452.78457 0 626700 -452.78491 -452.78491 -193.22083 -204.21474 -151.79316 -223.6546 -452.78491 0 626800 -452.78498 -452.78498 3.6145964 7.0263627 7.544232 -3.7268055 -452.78498 0 626900 -452.78499 -452.78499 0.82257104 1.2201795 0.598962 0.64857165 -452.78499 0 627000 -452.78499 -452.78499 -0.011925031 0.00045325344 0.04053733 -0.076765678 -452.78499 0 627091 -452.78499 -452.78499 -0.0046560293 -0.0067668567 -0.0063434801 -0.00085775102 -452.78499 0 Loop time of 0.506467 on 1 procs for 404 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 = -452.784572186 -452.784986932 -452.784986932 Force two-norm initial, final = 0.300831 1.44711e-05 Force max component initial, final = 0.266347 7.19625e-06 Final line search alpha, max atom move = 1 7.19625e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38114 | 0.38114 | 0.38114 | 0.0 | 75.26 Neigh | 0.058349 | 0.058349 | 0.058349 | 0.0 | 11.52 Comm | 0.014148 | 0.014148 | 0.014148 | 0.0 | 2.79 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.09 Other | | 0.05228 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 106 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627091 -452.81516 -452.81516 -126.40622 -36.347455 -29.121008 -313.75019 -452.81516 0 627100 -452.81558 -452.81558 147.89838 216.72188 209.70895 17.264303 -452.81558 0 627200 -452.81579 -452.81579 3.3948731 5.1528507 5.7980691 -0.76630055 -452.81579 0 627300 -452.8158 -452.8158 -0.64688158 -0.60234464 -0.57773332 -0.76056677 -452.8158 0 627400 -452.8158 -452.8158 0.038760726 0.010984094 0.086527722 0.018770361 -452.8158 0 627500 -452.81581 -452.81581 0.094607422 0.010750787 0.057931578 0.2151399 -452.81581 0 627600 -452.81581 -452.81581 0.046296297 0.029123455 0.031712188 0.078053247 -452.81581 0 627700 -452.81581 -452.81581 0.036359204 0.0078359843 0.023496431 0.077745197 -452.81581 0 627800 -452.81581 -452.81581 0.027433965 -0.041644206 0.12808509 -0.0041389892 -452.81581 0 627900 -452.81581 -452.81581 -0.032274699 -0.058346703 -0.029028497 -0.0094488967 -452.81581 0 627931 -452.81581 -452.81581 0.0037677105 0.0012437998 0.0067083318 0.0033509998 -452.81581 0 Loop time of 0.963092 on 1 procs for 840 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 = -452.815159021 -452.815805052 -452.815805052 Force two-norm initial, final = 0.35068 1.56909e-05 Force max component initial, final = 0.33365 7.13298e-06 Final line search alpha, max atom move = 1 7.13298e-06 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.745 | 0.745 | 0.745 | 0.0 | 77.36 Neigh | 0.073658 | 0.073658 | 0.073658 | 0.0 | 7.65 Comm | 0.038543 | 0.038543 | 0.038543 | 0.0 | 4.00 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.09 Other | | 0.1048 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 170 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627931 -452.84912 -452.84912 -185.07156 -101.85315 -51.172434 -402.18909 -452.84912 0 628000 -452.8502 -452.8502 -2.5390916 7.7581922 -24.677094 9.3016271 -452.8502 0 628100 -452.85024 -452.85024 -2.4611746 -2.6837336 0.091883533 -4.7916738 -452.85024 0 628200 -452.85024 -452.85024 -3.028536 2.5146166 -7.1153267 -4.4848981 -452.85024 0 628300 -452.85024 -452.85024 -0.32185594 -0.12692211 -0.40210214 -0.43654357 -452.85024 0 628400 -452.85024 -452.85024 -0.1344159 -0.096913891 -0.073986432 -0.23234737 -452.85024 0 628500 -452.85024 -452.85024 -0.014787298 -0.025406831 -8.1394363e-05 -0.018873669 -452.85024 0 628553 -452.85024 -452.85024 0.025739124 0.044284221 0.025740569 0.0071925814 -452.85024 0 Loop time of 0.769483 on 1 procs for 622 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 = -452.849118177 -452.850241955 -452.850241955 Force two-norm initial, final = 0.461268 5.6285e-05 Force max component initial, final = 0.427661 4.7083e-05 Final line search alpha, max atom move = 1 4.7083e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55917 | 0.55917 | 0.55917 | 0.0 | 72.67 Neigh | 0.095987 | 0.095987 | 0.095987 | 0.0 | 12.47 Comm | 0.039936 | 0.039936 | 0.039936 | 0.0 | 5.19 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.09 Other | | 0.07353 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 198 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628553 -452.89577 -452.89577 -366.0319 -425.42165 -126.66192 -546.01214 -452.89577 0 628600 -452.8978 -452.8978 -75.421651 -4.7343132 -135.44993 -86.080708 -452.8978 0 628700 -452.89791 -452.89791 -16.738154 -33.55052 -6.2545863 -10.409356 -452.89791 0 628800 -452.89791 -452.89791 3.2569552 4.5990544 3.8788578 1.2929534 -452.89791 0 628900 -452.89791 -452.89791 0.98040473 1.3260698 -0.50486681 2.1200112 -452.89791 0 629000 -452.89791 -452.89791 -1.094747 -1.1419095 -1.2325928 -0.90973873 -452.89791 0 629100 -452.89791 -452.89791 0.0024286129 0.0036099931 0.0083723534 -0.0046965079 -452.89791 0 629200 -452.89791 -452.89791 -0.00037585317 -0.00053019714 -0.00039023093 -0.00020713145 -452.89791 0 629212 -452.89791 -452.89791 -0.00055742573 -7.3209629e-05 -0.00074099109 -0.00085807647 -452.89791 0 Loop time of 0.620038 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.895772539 -452.897912699 -452.897912699 Force two-norm initial, final = 0.767835 1.2298e-06 Force max component initial, final = 0.580514 9.12273e-07 Final line search alpha, max atom move = 1 9.12273e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45547 | 0.45547 | 0.45547 | 0.0 | 73.46 Neigh | 0.082519 | 0.082519 | 0.082519 | 0.0 | 13.31 Comm | 0.023 | 0.023 | 0.023 | 0.0 | 3.71 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.12 Other | | 0.05818 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 193 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629212 -452.94807 -452.94807 -347.41497 -147.31753 -196.11402 -698.81337 -452.94807 0 629300 -452.95116 -452.95116 -75.490846 -13.772767 -52.263644 -160.43613 -452.95116 0 629400 -452.95138 -452.95138 -11.313594 -49.018981 1.8158423 13.262358 -452.95138 0 629500 -452.95139 -452.95139 -2.4818551 -0.39289342 -2.8448488 -4.2078231 -452.95139 0 629600 -452.95139 -452.95139 -0.12458287 0.13113945 0.491253 -0.99614106 -452.95139 0 629700 -452.95139 -452.95139 -0.19595337 -1.6143554 1.75726 -0.73076466 -452.95139 0 629800 -452.95139 -452.95139 -0.068114015 0.094458592 -0.18688955 -0.11191108 -452.95139 0 629900 -452.95139 -452.95139 -0.0014167211 -1.1098437e-05 -0.0037227036 -0.00051636123 -452.95139 0 630000 -452.95139 -452.95139 0.00015026102 0.00010970578 -8.6877005e-06 0.00034976499 -452.95139 0 630031 -452.95139 -452.95139 -6.964863e-05 -6.3843659e-05 -6.032918e-05 -8.4773052e-05 -452.95139 0 Loop time of 0.96898 on 1 procs for 819 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 = -452.948066651 -452.951391846 -452.951391846 Force two-norm initial, final = 0.806946 1.49528e-07 Force max component initial, final = 0.742806 9.01372e-08 Final line search alpha, max atom move = 1 9.01372e-08 Iterations, force evaluations = 819 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66876 | 0.66876 | 0.66876 | 0.0 | 69.02 Neigh | 0.15688 | 0.15688 | 0.15688 | 0.0 | 16.19 Comm | 0.048064 | 0.048064 | 0.048064 | 0.0 | 4.96 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.09 Other | | 0.09421 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 305 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630031 -453.01534 -453.01534 -446.05094 -109.62968 -274.66139 -953.86175 -453.01534 0 630100 -453.01881 -453.01881 105.47944 88.778443 102.01607 125.64382 -453.01881 0 630200 -453.01914 -453.01914 -13.954263 -11.902042 -10.305727 -19.655022 -453.01914 0 630300 -453.01915 -453.01915 -2.0564817 -3.5916369 -6.9714745 4.3936662 -453.01915 0 630400 -453.01915 -453.01915 2.6018807 0.22041502 7.4905648 0.094662399 -453.01915 0 630500 -453.01915 -453.01915 -0.98462584 -1.9820514 -0.67542673 -0.29639938 -453.01915 0 630600 -453.01915 -453.01915 -0.00037669497 0.014328784 -0.0098681591 -0.0055907094 -453.01915 0 630700 -453.01915 -453.01915 -1.1639805e-06 2.4053356e-07 2.5425629e-06 -6.275038e-06 -453.01915 0 630752 -453.01915 -453.01915 4.7834399e-08 5.8282195e-06 -5.9199658e-06 2.3524949e-07 -453.01915 0 Loop time of 0.767923 on 1 procs for 721 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.015336383 -453.019152281 -453.019152281 Force two-norm initial, final = 1.08037 1.01435e-08 Force max component initial, final = 1.01362 6.2881e-09 Final line search alpha, max atom move = 1 6.2881e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55289 | 0.55289 | 0.55289 | 0.0 | 72.00 Neigh | 0.11807 | 0.11807 | 0.11807 | 0.0 | 15.38 Comm | 0.028318 | 0.028318 | 0.028318 | 0.0 | 3.69 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.10 Other | | 0.0677 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 268 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630752 -453.08263 -453.08263 -222.85561 85.90469 -247.75871 -506.71282 -453.08263 0 630800 -453.08422 -453.08422 -59.66172 -61.774271 -60.060687 -57.150201 -453.08422 0 630900 -453.08431 -453.08431 -0.25121347 -7.0135215 3.4588843 2.8009968 -453.08431 0 631000 -453.08435 -453.08435 -2.5806397 1.9878804 1.4968623 -11.226662 -453.08435 0 631100 -453.08436 -453.08436 1.3558298 0.62068635 1.8218982 1.6249048 -453.08436 0 631200 -453.08436 -453.08436 -3.6300411 -1.9400476 -4.4479403 -4.5021354 -453.08436 0 631300 -453.08436 -453.08436 0.019123507 0.021068537 -0.010551564 0.046853549 -453.08436 0 631400 -453.08436 -453.08436 -0.019935842 -0.01498387 -0.0019320069 -0.042891648 -453.08436 0 631500 -453.08436 -453.08436 0.04171087 0.037186701 0.054879107 0.033066803 -453.08436 0 631600 -453.08436 -453.08436 0.0022008905 0.0035791039 -0.0042108096 0.0072343771 -453.08436 0 631700 -453.08436 -453.08436 0.00015679571 -0.0010405979 0.0015244793 -1.3494245e-05 -453.08436 0 631800 -453.08436 -453.08436 4.5025994e-05 -0.00037710694 -1.8868459e-05 0.00053105338 -453.08436 0 631900 -453.08436 -453.08436 -8.5006093e-08 -1.7037118e-07 -1.0359423e-07 1.8947128e-08 -453.08436 0 632000 -453.08436 -453.08436 1.5614581e-08 2.2363768e-08 1.2142204e-08 1.2337772e-08 -453.08436 0 632100 -453.08436 -453.08436 8.4730188e-09 -6.7155373e-10 1.3912851e-08 1.2177759e-08 -453.08436 0 632109 -453.08436 -453.08436 3.2818361e-09 1.7957341e-09 2.4811166e-09 5.5686574e-09 -453.08436 0 Loop time of 1.47219 on 1 procs for 1357 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 = -453.082628387 -453.084355831 -453.084355831 Force two-norm initial, final = 0.624852 7.83317e-12 Force max component initial, final = 0.538335 5.91714e-12 Final line search alpha, max atom move = 1 5.91714e-12 Iterations, force evaluations = 1357 2739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1221 | 1.1221 | 1.1221 | 0.0 | 76.22 Neigh | 0.13515 | 0.13515 | 0.13515 | 0.0 | 9.18 Comm | 0.085881 | 0.085881 | 0.085881 | 0.0 | 5.83 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 0.10 Other | | 0.1273 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 318 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632109 -453.13903 -453.13903 85.503109 287.09333 61.705654 -92.289652 -453.13903 0 632200 -453.13941 -453.13941 0.66790459 -0.016250688 -0.11266836 2.1326328 -453.13941 0 632300 -453.13942 -453.13942 0.14121225 0.13855232 -0.45546208 0.7405465 -453.13942 0 632400 -453.13942 -453.13942 -1.2002214 -1.5398551 -1.518897 -0.54191215 -453.13942 0 632500 -453.13942 -453.13942 1.3489216 -1.791678 3.8474464 1.9909963 -453.13942 0 632600 -453.13942 -453.13942 0.65007063 1.9278621 1.8450498 -1.8227 -453.13942 0 632700 -453.13942 -453.13942 0.066679264 0.24672625 -0.42203383 0.37534537 -453.13942 0 632800 -453.13942 -453.13942 0.00030459431 -0.0096486549 0.021483663 -0.010921225 -453.13942 0 632866 -453.13942 -453.13942 -0.015832491 -0.010472216 -0.020008374 -0.017016884 -453.13942 0 Loop time of 0.843667 on 1 procs for 757 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 = -453.139034756 -453.139420868 -453.139420868 Force two-norm initial, final = 0.336496 3.00952e-05 Force max component initial, final = 0.304967 2.12554e-05 Final line search alpha, max atom move = 1 2.12554e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6806 | 0.6806 | 0.6806 | 0.0 | 80.67 Neigh | 0.057925 | 0.057925 | 0.057925 | 0.0 | 6.87 Comm | 0.024227 | 0.024227 | 0.024227 | 0.0 | 2.87 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.09 Other | | 0.07996 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 132 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632866 -453.18636 -453.18636 451.9131 591.84609 216.71598 547.17723 -453.18636 0 632900 -453.18752 -453.18752 -176.16984 -131.28426 -91.58726 -305.63799 -453.18752 0 633000 -453.18779 -453.18779 4.0886 11.599334 -6.5207066 7.1871727 -453.18779 0 633100 -453.18781 -453.18781 -1.9897922 -0.42707594 0.4191185 -5.9614193 -453.18781 0 633200 -453.18782 -453.18782 14.044526 42.785291 57.441111 -58.092825 -453.18782 0 633300 -453.18783 -453.18783 3.0127846 2.4512564 2.625273 3.9618244 -453.18783 0 633400 -453.18783 -453.18783 -1.4690808 -6.8506621 4.2987944 -1.8553746 -453.18783 0 633500 -453.18783 -453.18783 -0.43021335 -0.35852906 -0.28211157 -0.64999941 -453.18783 0 633600 -453.18783 -453.18783 -0.0036645682 0.075397397 -0.020122528 -0.066268573 -453.18783 0 633700 -453.18783 -453.18783 0.002948497 0.002536018 0.0020273314 0.0042821416 -453.18783 0 633800 -453.18783 -453.18783 -1.0003845e-05 -1.3172165e-05 -9.811279e-06 -7.0280913e-06 -453.18783 0 633900 -453.18783 -453.18783 -5.132298e-07 -4.2407201e-07 -5.8794932e-07 -5.2766806e-07 -453.18783 0 634000 -453.18783 -453.18783 2.3345134e-09 5.9274101e-09 1.0343933e-08 -9.2678033e-09 -453.18783 0 634034 -453.18783 -453.18783 5.0631422e-09 -1.0255827e-08 1.2555016e-08 1.2890237e-08 -453.18783 0 Loop time of 1.36768 on 1 procs for 1168 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 = -453.186357163 -453.187834755 -453.187834755 Force two-norm initial, final = 0.890118 2.40792e-11 Force max component initial, final = 0.628709 1.3693e-11 Final line search alpha, max atom move = 1 1.3693e-11 Iterations, force evaluations = 1168 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.035 | 1.035 | 1.035 | 0.0 | 75.68 Neigh | 0.15545 | 0.15545 | 0.15545 | 0.0 | 11.37 Comm | 0.042144 | 0.042144 | 0.042144 | 0.0 | 3.08 Output | 0.016369 | 0.016369 | 0.016369 | 0.0 | 1.20 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.09 Other | | 0.1174 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 362 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634034 -453.21766 -453.21766 -34.163664 59.785501 -53.505346 -108.77115 -453.21766 0 634100 -453.21809 -453.21809 -9.4743685 -5.479598 -2.4208409 -20.522667 -453.21809 0 634200 -453.21812 -453.21812 0.29523127 -29.076849 -29.51918 59.481723 -453.21812 0 634300 -453.21814 -453.21814 -3.3749317 -2.6705676 -1.8165321 -5.6376953 -453.21814 0 634400 -453.21815 -453.21815 -5.3006519 -3.6019908 8.5513917 -20.851357 -453.21815 0 634500 -453.21815 -453.21815 -2.6944612 -2.8722638 -2.5430646 -2.6680553 -453.21815 0 634600 -453.21815 -453.21815 0.041541328 -0.069794851 0.12684838 0.067570453 -453.21815 0 634700 -453.21815 -453.21815 0.073145382 0.082683191 0.064667328 0.072085626 -453.21815 0 634800 -453.21815 -453.21815 -0.00054694433 0.00022161216 -0.00032859785 -0.0015338473 -453.21815 0 634900 -453.21815 -453.21815 -0.00015488711 0.00062843459 -0.00067970273 -0.00041339318 -453.21815 0 634903 -453.21815 -453.21815 9.1931822e-05 8.3534469e-05 0.00013040251 6.185849e-05 -453.21815 0 Loop time of 0.978005 on 1 procs for 869 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 = -453.217656241 -453.218153144 -453.218153144 Force two-norm initial, final = 0.156305 2.25838e-07 Force max component initial, final = 0.115572 1.38553e-07 Final line search alpha, max atom move = 1 1.38553e-07 Iterations, force evaluations = 869 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71255 | 0.71255 | 0.71255 | 0.0 | 72.86 Neigh | 0.14739 | 0.14739 | 0.14739 | 0.0 | 15.07 Comm | 0.034865 | 0.034865 | 0.034865 | 0.0 | 3.56 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.10 Other | | 0.08205 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 327 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634903 -453.21862 -453.21862 62.768482 52.477683 30.375227 105.45254 -453.21862 0 635000 -453.21873 -453.21873 -5.4034918 -13.783256 17.627935 -20.055154 -453.21873 0 635100 -453.21874 -453.21874 9.0417763 6.5976314 5.7535624 14.774135 -453.21874 0 635200 -453.21875 -453.21875 0.49939068 0.99586443 0.74927428 -0.24696666 -453.21875 0 635300 -453.21875 -453.21875 2.6846304 8.4360604 -5.6917199 5.3095505 -453.21875 0 635400 -453.21875 -453.21875 -0.35010137 -0.58950467 -0.80315899 0.34235955 -453.21875 0 635500 -453.21875 -453.21875 -0.14581145 -0.12017674 -0.20653556 -0.11072205 -453.21875 0 635600 -453.21875 -453.21875 0.083983589 0.052225627 0.069979077 0.12974606 -453.21875 0 635622 -453.21875 -453.21875 0.080803617 0.086254759 0.024183202 0.13197289 -453.21875 0 Loop time of 0.734823 on 1 procs for 719 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 = -453.218616058 -453.218753117 -453.218753117 Force two-norm initial, final = 0.132977 0.000171308 Force max component initial, final = 0.112042 0.00014021 Final line search alpha, max atom move = 1 0.00014021 Iterations, force evaluations = 719 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55452 | 0.55452 | 0.55452 | 0.0 | 75.46 Neigh | 0.093748 | 0.093748 | 0.093748 | 0.0 | 12.76 Comm | 0.02417 | 0.02417 | 0.02417 | 0.0 | 3.29 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.10 Other | | 0.06151 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 194 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635622 -453.19258 -453.19258 -25.931349 -44.53635 21.396035 -54.653732 -453.19258 0 635700 -453.19366 -453.19366 -59.65599 -72.836657 -61.383413 -44.747901 -453.19366 0 635800 -453.19375 -453.19375 4.4807636 6.487462 -3.6381324 10.592961 -453.19375 0 635900 -453.19376 -453.19376 18.564683 30.19528 -24.294806 49.793574 -453.19376 0 636000 -453.1938 -453.1938 1.5550422 3.0388726 3.3162193 -1.6899652 -453.1938 0 636100 -453.19381 -453.19381 -7.7936781 -7.0849276 -6.899137 -9.3969698 -453.19381 0 636200 -453.19382 -453.19382 1.1652192 0.56410332 0.47736436 2.45419 -453.19382 0 636300 -453.19382 -453.19382 -0.10323696 0.33450664 -0.61727343 -0.026944081 -453.19382 0 636400 -453.19382 -453.19382 -0.022133526 -0.065962169 0.010528992 -0.010967401 -453.19382 0 636500 -453.19382 -453.19382 -0.059883099 -0.15133759 0.033909961 -0.062221671 -453.19382 0 636600 -453.19382 -453.19382 -0.02431712 0.0040911217 -0.048822474 -0.028220008 -453.19382 0 636671 -453.19382 -453.19382 0.023553929 -0.010796275 0.054443745 0.027014319 -453.19382 0 Loop time of 1.67966 on 1 procs for 1049 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 = -453.19257875 -453.193820727 -453.193820727 Force two-norm initial, final = 0.115812 6.6684e-05 Force max component initial, final = 0.0580724 5.78442e-05 Final line search alpha, max atom move = 1 5.78442e-05 Iterations, force evaluations = 1049 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1693 | 1.1693 | 1.1693 | 0.0 | 69.62 Neigh | 0.22436 | 0.22436 | 0.22436 | 0.0 | 13.36 Comm | 0.057196 | 0.057196 | 0.057196 | 0.0 | 3.41 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.07 Other | | 0.2275 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 436 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636671 -453.14461 -453.14461 -7.0144846 -6.5359626 107.50434 -122.01183 -453.14461 0 636700 -453.14517 -453.14517 2.6628261 2.4965263 1.0445296 4.4474226 -453.14517 0 636800 -453.14522 -453.14522 -0.5132329 -6.3759158 -7.7947412 12.630958 -453.14522 0 636900 -453.14523 -453.14523 -0.30351899 -0.7619078 -0.88952006 0.74087087 -453.14523 0 637000 -453.14523 -453.14523 -3.8417236 -2.9827002 -1.7483115 -6.794159 -453.14523 0 637100 -453.14523 -453.14523 1.258302 0.75945379 1.9562605 1.0591918 -453.14523 0 637200 -453.14524 -453.14524 -0.33077419 -0.1167475 -0.019662448 -0.85591263 -453.14524 0 637300 -453.14524 -453.14524 -1.9451667 -1.8630736 -6.2443725 2.271946 -453.14524 0 637400 -453.14524 -453.14524 -0.47186889 -0.64680818 -0.31231136 -0.45648712 -453.14524 0 637469 -453.14524 -453.14524 0.017986033 0.02656815 0.010916007 0.01647394 -453.14524 0 Loop time of 1.158 on 1 procs for 798 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 = -453.144613374 -453.145240345 -453.145240345 Force two-norm initial, final = 0.202584 4.26049e-05 Force max component initial, final = 0.12964 2.82292e-05 Final line search alpha, max atom move = 1 2.82292e-05 Iterations, force evaluations = 798 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73185 | 0.73185 | 0.73185 | 0.0 | 63.20 Neigh | 0.23968 | 0.23968 | 0.23968 | 0.0 | 20.70 Comm | 0.055367 | 0.055367 | 0.055367 | 0.0 | 4.78 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.08 Other | | 0.13 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 284 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637469 -453.08307 -453.08307 -240.74418 -396.08192 -304.4432 -21.707433 -453.08307 0 637500 -453.08343 -453.08343 3.2350058 -24.44047 25.880965 8.2645224 -453.08343 0 637600 -453.08344 -453.08344 -2.7127253 -0.49405432 0.25840616 -7.9025277 -453.08344 0 637700 -453.08344 -453.08344 -2.0520171 -0.86960486 -2.4013056 -2.8851407 -453.08344 0 637800 -453.08344 -453.08344 -1.0665031 -2.4635441 -6.6379821 5.9020169 -453.08344 0 637900 -453.08345 -453.08345 0.61993101 0.77320171 0.73768615 0.34890517 -453.08345 0 638000 -453.08345 -453.08345 -7.5430863 -6.5258458 -7.9659976 -8.1374156 -453.08345 0 638100 -453.08345 -453.08345 -0.0033853287 -0.0062069353 -0.016234362 0.012285311 -453.08345 0 638200 -453.08345 -453.08345 -7.9966939e-07 -2.3742032e-07 3.2118156e-07 -2.4827694e-06 -453.08345 0 638300 -453.08345 -453.08345 1.3536532e-07 1.8436445e-07 6.8552494e-08 1.5317903e-07 -453.08345 0 638400 -453.08345 -453.08345 -2.3067398e-08 2.5679356e-08 -2.7814136e-08 -6.7067413e-08 -453.08345 0 638500 -453.08345 -453.08345 1.5329182e-09 1.4868268e-08 1.0899632e-08 -2.1169145e-08 -453.08345 0 638522 -453.08345 -453.08345 5.3076621e-09 1.1080245e-09 4.4432419e-09 1.037172e-08 -453.08345 0 Loop time of 1.05664 on 1 procs for 1053 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 = -453.083074724 -453.083446518 -453.083446518 Force two-norm initial, final = 0.53749 2.02272e-11 Force max component initial, final = 0.420844 1.10173e-11 Final line search alpha, max atom move = 1 1.10173e-11 Iterations, force evaluations = 1053 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86072 | 0.86072 | 0.86072 | 0.0 | 81.46 Neigh | 0.063766 | 0.063766 | 0.063766 | 0.0 | 6.03 Comm | 0.033064 | 0.033064 | 0.033064 | 0.0 | 3.13 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.11 Other | | 0.09772 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638522 -453.01358 -453.01358 71.055313 -132.03155 -14.826295 360.02378 -453.01358 0 638600 -453.01484 -453.01484 -6.0844015 -13.841746 -5.2996698 0.88821089 -453.01484 0 638700 -453.01486 -453.01486 -9.5097615 -11.912158 -6.3547252 -10.262401 -453.01486 0 638800 -453.01487 -453.01487 7.6636699 7.9184457 8.3337349 6.7388291 -453.01487 0 638900 -453.01487 -453.01487 0.75090559 0.27602466 0.83254417 1.1441479 -453.01487 0 639000 -453.01487 -453.01487 0.093193668 0.0046098636 0.21264535 0.062325793 -453.01487 0 639100 -453.01487 -453.01487 0.010670472 0.0069800078 0.014466314 0.010565094 -453.01487 0 639129 -453.01487 -453.01487 -0.013558143 -0.0085098213 -0.0187785 -0.013386109 -453.01487 0 Loop time of 0.621858 on 1 procs for 607 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 = -453.013575647 -453.014873593 -453.014873593 Force two-norm initial, final = 0.434648 2.61804e-05 Force max component initial, final = 0.382491 1.9952e-05 Final line search alpha, max atom move = 1 1.9952e-05 Iterations, force evaluations = 607 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4431 | 0.4431 | 0.4431 | 0.0 | 71.25 Neigh | 0.095138 | 0.095138 | 0.095138 | 0.0 | 15.30 Comm | 0.023945 | 0.023945 | 0.023945 | 0.0 | 3.85 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.11 Other | | 0.05887 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 216 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639129 -452.97126 -452.97126 191.07457 159.60862 42.036875 371.57822 -452.97126 0 639200 -452.97208 -452.97208 -1.9669429 -4.7054437 -5.5544904 4.3591053 -452.97208 0 639300 -452.97211 -452.97211 0.57659295 -0.37775511 -0.69690727 2.8044412 -452.97211 0 639400 -452.97213 -452.97213 1.096362 0.98313326 0.42372002 1.8822329 -452.97213 0 639500 -452.97213 -452.97213 0.08450723 0.11073692 0.067173891 0.075610881 -452.97213 0 639600 -452.97213 -452.97213 0.20510295 0.24737613 0.15637925 0.21155346 -452.97213 0 639700 -452.97213 -452.97213 -0.00023577585 0.00088692337 -0.0013264159 -0.00026783506 -452.97213 0 639800 -452.97213 -452.97213 -8.9188376e-07 2.4940435e-05 -3.855532e-06 -2.3760554e-05 -452.97213 0 639900 -452.97213 -452.97213 -1.8319014e-06 -1.5501844e-06 -1.3981557e-06 -2.5473639e-06 -452.97213 0 640000 -452.97213 -452.97213 -3.8436243e-09 -3.9941187e-08 5.3118636e-08 -2.4708322e-08 -452.97213 0 640064 -452.97213 -452.97213 -3.4945268e-09 -6.5492045e-09 -5.7116372e-09 1.7772614e-09 -452.97213 0 Loop time of 0.85398 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.971255047 -452.97212784 -452.97212784 Force two-norm initial, final = 0.446998 1.15501e-11 Force max component initial, final = 0.394787 6.95892e-12 Final line search alpha, max atom move = 1 6.95892e-12 Iterations, force evaluations = 935 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64981 | 0.64981 | 0.64981 | 0.0 | 76.09 Neigh | 0.089057 | 0.089057 | 0.089057 | 0.0 | 10.43 Comm | 0.0308 | 0.0308 | 0.0308 | 0.0 | 3.61 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.12 Other | | 0.08316 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 210 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640064 -452.89322 -452.89322 193.64421 -33.15181 37.857244 576.22719 -452.89322 0 640100 -452.89528 -452.89528 38.257449 36.655349 -21.461088 99.578085 -452.89528 0 640200 -452.89541 -452.89541 15.443226 26.846331 22.773495 -3.2901487 -452.89541 0 640300 -452.89542 -452.89542 -8.2127128 -8.1008774 -6.5822425 -9.9550184 -452.89542 0 640400 -452.89543 -452.89543 -0.53405197 -0.40422737 -0.69695759 -0.50097097 -452.89543 0 640500 -452.89543 -452.89543 -1.4177088 -1.9360932 -0.94303447 -1.3739987 -452.89543 0 640600 -452.89543 -452.89543 0.0096124875 -0.0097527686 0.0087889175 0.029801314 -452.89543 0 640700 -452.89543 -452.89543 0.0017107999 0.0064097882 0.0022409205 -0.0035183088 -452.89543 0 640800 -452.89543 -452.89543 -0.00031997855 -0.0010946245 0.00016199419 -2.7305378e-05 -452.89543 0 640843 -452.89543 -452.89543 -0.00023996523 -0.00030851297 0.00025892896 -0.00067031168 -452.89543 0 Loop time of 0.721836 on 1 procs for 779 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 = -452.893218062 -452.895427189 -452.895427189 Force two-norm initial, final = 0.642805 9.60763e-07 Force max component initial, final = 0.612287 7.12101e-07 Final line search alpha, max atom move = 1 7.12101e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53041 | 0.53041 | 0.53041 | 0.0 | 73.48 Neigh | 0.095433 | 0.095433 | 0.095433 | 0.0 | 13.22 Comm | 0.026904 | 0.026904 | 0.026904 | 0.0 | 3.73 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.11 Other | | 0.06813 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 210 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640843 -452.8208 -452.8208 366.01909 233.69557 157.80788 706.5538 -452.8208 0 640900 -452.82364 -452.82364 -54.957395 -58.270047 -59.195695 -47.406443 -452.82364 0 641000 -452.82382 -452.82382 5.5755117 6.8128849 4.1341748 5.7794754 -452.82382 0 641100 -452.82384 -452.82384 1.0037679 5.3712667 6.849578 -9.209541 -452.82384 0 641200 -452.82384 -452.82384 -0.67261123 -0.47918498 -1.0906867 -0.44796202 -452.82384 0 641300 -452.82384 -452.82384 0.86175121 1.3533973 1.2882464 -0.056390047 -452.82384 0 641400 -452.82384 -452.82384 -0.15158186 -0.093027508 0.017597543 -0.37931561 -452.82384 0 641500 -452.82384 -452.82384 -0.033375709 -0.047223632 -0.024699623 -0.028203874 -452.82384 0 641600 -452.82384 -452.82384 -0.0017218461 0.0031447968 -0.0022361609 -0.006074174 -452.82384 0 641700 -452.82384 -452.82384 -0.00070563926 -0.0010239425 -0.00069814026 -0.00039483496 -452.82384 0 641800 -452.82384 -452.82384 -0.0071164795 -0.0045697113 -0.0095858894 -0.0071938379 -452.82384 0 641881 -452.82384 -452.82384 0.00074890945 0.0033272984 -0.00040255464 -0.00067801541 -452.82384 0 Loop time of 0.971643 on 1 procs for 1038 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 = -452.820797507 -452.823841622 -452.823841622 Force two-norm initial, final = 0.836239 4.81429e-06 Force max component initial, final = 0.75086 3.5367e-06 Final line search alpha, max atom move = 1 3.5367e-06 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71779 | 0.71779 | 0.71779 | 0.0 | 73.87 Neigh | 0.12479 | 0.12479 | 0.12479 | 0.0 | 12.84 Comm | 0.035849 | 0.035849 | 0.035849 | 0.0 | 3.69 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.12 Other | | 0.09188 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 299 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641881 -452.76485 -452.76485 365.02137 219.25397 166.55672 709.25342 -452.76485 0 641900 -452.76688 -452.76688 -217.79602 -212.29073 -207.82131 -233.27603 -452.76688 0 642000 -452.76761 -452.76761 -79.607548 -79.808966 -67.708391 -91.305287 -452.76761 0 642100 -452.76763 -452.76763 -15.461044 -13.690159 -11.440243 -21.252731 -452.76763 0 642200 -452.76763 -452.76763 -0.98837537 0.43905781 -1.8960772 -1.5081067 -452.76763 0 642300 -452.76763 -452.76763 0.84329932 -0.29262924 0.20529159 2.6172356 -452.76763 0 642400 -452.76763 -452.76763 0.14341105 -0.0079388235 0.23274441 0.20542757 -452.76763 0 642500 -452.76763 -452.76763 0.068705852 0.082380561 0.1252366 -0.0014996064 -452.76763 0 642600 -452.76763 -452.76763 0.014740532 0.014732061 0.013047125 0.01644241 -452.76763 0 642700 -452.76763 -452.76763 -0.001126148 -0.0050603516 0.0018454234 -0.00016351589 -452.76763 0 642800 -452.76763 -452.76763 -0.0042153283 -0.0069157854 -0.0037053465 -0.0020248529 -452.76763 0 642900 -452.76763 -452.76763 -0.00090286147 -0.0020002132 0.0029982995 -0.0037066707 -452.76763 0 643000 -452.76763 -452.76763 -0.00064784946 -0.00050435239 -0.0010275147 -0.00041168127 -452.76763 0 643100 -452.76763 -452.76763 -0.0023825312 -0.0017451312 -0.0015194594 -0.0038830031 -452.76763 0 643200 -452.76763 -452.76763 -0.00018265882 -2.3450455e-05 -0.00042431016 -0.00010021584 -452.76763 0 643300 -452.76763 -452.76763 9.9666514e-06 1.0236007e-05 9.1387481e-06 1.0525199e-05 -452.76763 0 643320 -452.76763 -452.76763 -3.8369871e-07 -1.2611445e-06 4.2226917e-07 -3.1222085e-07 -452.76763 0 Loop time of 1.45232 on 1 procs for 1439 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 = -452.764849741 -452.767632261 -452.767632261 Force two-norm initial, final = 0.831954 1.33635e-08 Force max component initial, final = 0.753901 3.28448e-09 Final line search alpha, max atom move = 1 3.28448e-09 Iterations, force evaluations = 1439 2878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1477 | 1.1477 | 1.1477 | 0.0 | 79.03 Neigh | 0.1215 | 0.1215 | 0.1215 | 0.0 | 8.37 Comm | 0.052007 | 0.052007 | 0.052007 | 0.0 | 3.58 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.02 Modify | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 0.10 Other | | 0.1294 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 270 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643320 -452.71697 -452.71697 281.67824 35.152664 128.14043 681.74163 -452.71697 0 643400 -452.71929 -452.71929 39.543937 42.236728 41.901414 34.49367 -452.71929 0 643500 -452.71944 -452.71944 1.5485445 -1.0418803 2.9118979 2.775616 -452.71944 0 643600 -452.71945 -452.71945 2.2303499 6.5417906 2.4846202 -2.3353612 -452.71945 0 643700 -452.71946 -452.71946 2.6330785 2.8352401 2.1481371 2.9158584 -452.71946 0 643800 -452.71946 -452.71946 0.43934591 0.26098476 0.39706416 0.65998881 -452.71946 0 643900 -452.71946 -452.71946 0.24357716 -0.076342712 0.59476117 0.21231304 -452.71946 0 644000 -452.71946 -452.71946 0.019653333 0.039820126 0.00012258861 0.019017284 -452.71946 0 644100 -452.71946 -452.71946 1.0630561e-06 -0.00011250476 -8.5097844e-06 0.00012420371 -452.71946 0 644200 -452.71946 -452.71946 9.9843521e-08 1.3275962e-05 1.0656862e-05 -2.3633294e-05 -452.71946 0 644300 -452.71946 -452.71946 1.4000359e-06 1.2604354e-06 1.4411373e-06 1.4985348e-06 -452.71946 0 644312 -452.71946 -452.71946 2.9649744e-08 4.3531112e-09 1.3100957e-07 -4.6413455e-08 -452.71946 0 Loop time of 0.875596 on 1 procs for 992 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 = -452.716966651 -452.71946446 -452.71946446 Force two-norm initial, final = 0.755215 2.58387e-10 Force max component initial, final = 0.724826 1.39334e-10 Final line search alpha, max atom move = 1 1.39334e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63167 | 0.63167 | 0.63167 | 0.0 | 72.14 Neigh | 0.12969 | 0.12969 | 0.12969 | 0.0 | 14.81 Comm | 0.032648 | 0.032648 | 0.032648 | 0.0 | 3.73 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.11 Other | | 0.08046 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 323 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644312 -452.68091 -452.68091 365.71157 79.281853 167.45173 850.40114 -452.68091 0 644400 -452.68242 -452.68242 -12.435724 -10.111802 -0.1149171 -27.080452 -452.68242 0 644500 -452.68251 -452.68251 -6.1437768 -10.410754 -11.748903 3.7283267 -452.68251 0 644600 -452.68252 -452.68252 0.68620312 0.37795019 0.29189502 1.3887642 -452.68252 0 644700 -452.68253 -452.68253 0.98466046 0.82940464 1.735746 0.38883075 -452.68253 0 644800 -452.68253 -452.68253 0.05559466 0.054757476 0.060099235 0.051927269 -452.68253 0 644900 -452.68253 -452.68253 0.074216239 0.013360922 0.088571245 0.12071655 -452.68253 0 645000 -452.68253 -452.68253 0.012635259 0.0060043994 0.023778987 0.0081223895 -452.68253 0 645100 -452.68253 -452.68253 -0.014450426 -0.0071764115 -0.015274999 -0.020899867 -452.68253 0 645200 -452.68253 -452.68253 -0.0024854534 -0.00073483736 -0.0084398363 0.0017183133 -452.68253 0 645300 -452.68253 -452.68253 -0.00020281141 6.2268297e-05 -0.00024876255 -0.00042193996 -452.68253 0 645400 -452.68253 -452.68253 -3.2025166e-06 0.00013091619 -0.00014943332 8.9095838e-06 -452.68253 0 645492 -452.68253 -452.68253 3.0830554e-07 2.7325036e-07 3.3913065e-07 3.1253561e-07 -452.68253 0 Loop time of 1.51393 on 1 procs for 1180 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 = -452.680905959 -452.682525973 -452.682525973 Force two-norm initial, final = 0.938318 6.27216e-10 Force max component initial, final = 0.90436 3.60723e-10 Final line search alpha, max atom move = 1 3.60723e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0666 | 1.0666 | 1.0666 | 0.0 | 70.45 Neigh | 0.19181 | 0.19181 | 0.19181 | 0.0 | 12.67 Comm | 0.053778 | 0.053778 | 0.053778 | 0.0 | 3.55 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.08 Other | | 0.2003 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 302 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645492 -452.65331 -452.65331 281.09792 151.75995 105.14756 586.38625 -452.65331 0 645500 -452.6542 -452.6542 -104.54099 -96.154449 -91.854896 -125.61363 -452.6542 0 645600 -452.65549 -452.65549 -9.6240036 -51.570454 -23.384242 46.082685 -452.65549 0 645700 -452.65554 -452.65554 5.4803394 6.3085638 6.3659642 3.7664903 -452.65554 0 645800 -452.65555 -452.65555 1.7888998 0.99993354 0.93564998 3.4311157 -452.65555 0 645900 -452.65556 -452.65556 1.3505742 2.3179443 2.0782926 -0.34451415 -452.65556 0 646000 -452.65556 -452.65556 -1.7654674 -0.74797974 -0.49613099 -4.0522915 -452.65556 0 646100 -452.65556 -452.65556 -1.5859897 2.2388434 2.2064135 -9.203226 -452.65556 0 646200 -452.65557 -452.65557 -0.062701759 -0.1654923 -0.19281371 0.17020074 -452.65557 0 646300 -452.65557 -452.65557 -0.12706241 0.35564525 0.5004942 -1.2373267 -452.65557 0 646400 -452.65557 -452.65557 -0.083855258 -0.069549666 -0.1138204 -0.068195712 -452.65557 0 646500 -452.65557 -452.65557 0.038237229 0.042398093 0.021196365 0.051117228 -452.65557 0 646600 -452.65557 -452.65557 -0.0033306387 -0.0037915034 -0.002543978 -0.0036564346 -452.65557 0 646700 -452.65557 -452.65557 -8.4380304e-06 3.9258515e-05 -4.2602885e-05 -2.1969721e-05 -452.65557 0 646800 -452.65557 -452.65557 -2.4819978e-07 3.6371139e-06 -1.8627852e-06 -2.5189281e-06 -452.65557 0 646900 -452.65557 -452.65557 -8.5319948e-07 -8.0208298e-07 -8.3280519e-07 -9.2471028e-07 -452.65557 0 646916 -452.65557 -452.65557 3.9893924e-08 1.0669127e-07 1.3686577e-07 -1.2387526e-07 -452.65557 0 Loop time of 1.43533 on 1 procs for 1424 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 = -452.653310466 -452.655565849 -452.655565849 Force two-norm initial, final = 0.66362 2.94544e-10 Force max component initial, final = 0.623684 1.45627e-10 Final line search alpha, max atom move = 1 1.45627e-10 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0557 | 1.0557 | 1.0557 | 0.0 | 73.55 Neigh | 0.18793 | 0.18793 | 0.18793 | 0.0 | 13.09 Comm | 0.053043 | 0.053043 | 0.053043 | 0.0 | 3.70 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 0.11 Other | | 0.1367 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 410 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646916 -452.64224 -452.64224 225.36634 658.81711 -23.36176 40.643677 -452.64224 0 647000 -452.6429 -452.6429 -4.9539084 -0.75652149 10.969783 -25.074987 -452.6429 0 647100 -452.64292 -452.64292 -0.17482613 -0.70655967 -0.85466615 1.0367474 -452.64292 0 647200 -452.64293 -452.64293 1.3097541 -0.053945764 -0.41962151 4.4028295 -452.64293 0 647300 -452.64293 -452.64293 2.8045121 2.1720637 2.2719596 3.9695131 -452.64293 0 647400 -452.64293 -452.64293 -0.013389732 -0.046077974 0.020823668 -0.014914892 -452.64293 0 647459 -452.64293 -452.64293 -0.0037917866 -0.0069056564 -0.00082743971 -0.0036422636 -452.64293 0 Loop time of 0.498501 on 1 procs for 543 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.642241406 -452.642932271 -452.642932271 Force two-norm initial, final = 0.707582 2.50437e-05 Force max component initial, final = 0.700892 7.34354e-06 Final line search alpha, max atom move = 1 7.34354e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36959 | 0.36959 | 0.36959 | 0.0 | 74.14 Neigh | 0.063708 | 0.063708 | 0.063708 | 0.0 | 12.78 Comm | 0.018306 | 0.018306 | 0.018306 | 0.0 | 3.67 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.11 Other | | 0.04617 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647459 -452.64342 -452.64342 -43.829975 -113.30378 -3.5968233 -14.589323 -452.64342 0 647500 -452.64343 -452.64343 0.57626745 0.74774318 0.79533187 0.1857273 -452.64343 0 647600 -452.64343 -452.64343 -0.31778558 -0.18714693 -0.56145309 -0.20475672 -452.64343 0 647700 -452.64343 -452.64343 0.060536325 -0.016381266 0.16743413 0.030556112 -452.64343 0 647800 -452.64343 -452.64343 0.00057460033 4.3552366e-05 -0.0076355957 0.0093158444 -452.64343 0 647900 -452.64343 -452.64343 8.9645534e-05 -0.0013842311 -0.0013927859 0.0030459536 -452.64343 0 648000 -452.64343 -452.64343 -0.00015968829 -0.00015498295 -0.00035489839 3.0816477e-05 -452.64343 0 648100 -452.64343 -452.64343 -0.00016310912 -0.00016736092 -0.00018892349 -0.00013304294 -452.64343 0 648200 -452.64343 -452.64343 3.0196853e-08 -2.2665332e-07 1.8776593e-07 1.2947795e-07 -452.64343 0 648300 -452.64343 -452.64343 6.193133e-08 1.8110676e-07 -3.0718656e-08 3.5405891e-08 -452.64343 0 648400 -452.64343 -452.64343 1.7334656e-08 -2.8556706e-08 1.1359127e-07 -3.3030592e-08 -452.64343 0 648500 -452.64343 -452.64343 1.0721366e-07 8.2062756e-08 1.2266691e-07 1.1691133e-07 -452.64343 0 648572 -452.64343 -452.64343 -1.0662369e-10 1.6687579e-09 2.042727e-09 -4.031356e-09 -452.64343 0 Loop time of 0.936609 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.643415846 -452.6434322 -452.6434322 Force two-norm initial, final = 0.122648 5.92091e-12 Force max component initial, final = 0.120556 4.28925e-12 Final line search alpha, max atom move = 1 4.28925e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79316 | 0.79316 | 0.79316 | 0.0 | 84.68 Neigh | 0.011084 | 0.011084 | 0.011084 | 0.0 | 1.18 Comm | 0.030033 | 0.030033 | 0.030033 | 0.0 | 3.21 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.13 Other | | 0.1009 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648572 -452.65007 -452.65007 -254.21441 -493.92552 -38.439074 -230.27865 -452.65007 0 648600 -452.65044 -452.65044 -22.267845 -11.072689 -4.1008355 -51.630011 -452.65044 0 648700 -452.65049 -452.65049 1.5384494 1.2067967 1.3642376 2.0443139 -452.65049 0 648800 -452.65049 -452.65049 0.28425492 0.097540958 0.30695664 0.44826715 -452.65049 0 648900 -452.65049 -452.65049 -0.022796879 0.49420795 -0.64725825 0.084659661 -452.65049 0 648912 -452.65049 -452.65049 0.033632445 0.11049124 -0.015360567 0.0057666616 -452.65049 0 Loop time of 0.331594 on 1 procs for 340 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 = -452.650072122 -452.650489034 -452.650489034 Force two-norm initial, final = 0.585526 0.000134636 Force max component initial, final = 0.525532 0.000117585 Final line search alpha, max atom move = 1 0.000117585 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23701 | 0.23701 | 0.23701 | 0.0 | 71.48 Neigh | 0.051831 | 0.051831 | 0.051831 | 0.0 | 15.63 Comm | 0.012491 | 0.012491 | 0.012491 | 0.0 | 3.77 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.10 Other | | 0.02982 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648912 -452.67427 -452.67427 -173.9774 -212.80905 -51.549864 -257.57328 -452.67427 0 649000 -452.67468 -452.67468 0.47270979 -8.6838002 19.702774 -9.6008448 -452.67468 0 649100 -452.67469 -452.67469 0.30137188 -0.0089459254 -0.11274736 1.0258089 -452.67469 0 649200 -452.67469 -452.67469 0.064236323 -0.60016447 0.64025067 0.15262277 -452.67469 0 649300 -452.67469 -452.67469 0.26733518 0.44026301 0.22425864 0.1374839 -452.67469 0 649400 -452.67469 -452.67469 0.0075638947 0.009860595 0.0050098208 0.0078212684 -452.67469 0 649500 -452.67469 -452.67469 0.0029991536 0.0098256536 0.0040127847 -0.0048409775 -452.67469 0 649598 -452.67469 -452.67469 0.00070170633 0.001117889 0.00031288971 0.00067434026 -452.67469 0 Loop time of 0.698007 on 1 procs for 686 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 = -452.674274141 -452.674685557 -452.674685557 Force two-norm initial, final = 0.368034 2.30854e-06 Force max component initial, final = 0.274017 1.18927e-06 Final line search alpha, max atom move = 1 1.18927e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53868 | 0.53868 | 0.53868 | 0.0 | 77.17 Neigh | 0.04424 | 0.04424 | 0.04424 | 0.0 | 6.34 Comm | 0.021124 | 0.021124 | 0.021124 | 0.0 | 3.03 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.11 Other | | 0.09309 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649598 -452.70666 -452.70666 -140.93969 -41.131284 -70.861092 -310.82668 -452.70666 0 649600 -452.70669 -452.70669 17.064588 -12.23864 -16.960871 80.393276 -452.70669 0 649700 -452.70723 -452.70723 -0.41139121 -0.17307125 -0.50327728 -0.55782511 -452.70723 0 649800 -452.70724 -452.70724 0.027830173 0.064667403 0.15845556 -0.13963244 -452.70724 0 649900 -452.70724 -452.70724 -0.056268274 1.4457662 -5.7042853 4.0897143 -452.70724 0 650000 -452.70724 -452.70724 -0.09167693 -0.086377922 0.010188128 -0.19884099 -452.70724 0 650089 -452.70724 -452.70724 0.0044393249 0.0012442308 0.014073022 -0.0019992782 -452.70724 0 Loop time of 0.472319 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.706658072 -452.707235957 -452.707235957 Force two-norm initial, final = 0.354348 1.90902e-05 Force max component initial, final = 0.330638 1.49684e-05 Final line search alpha, max atom move = 1 1.49684e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34329 | 0.34329 | 0.34329 | 0.0 | 72.68 Neigh | 0.068024 | 0.068024 | 0.068024 | 0.0 | 14.40 Comm | 0.017564 | 0.017564 | 0.017564 | 0.0 | 3.72 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.12 Other | | 0.04279 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 156 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650089 -452.745 -452.745 -172.51575 -25.987148 -92.57924 -398.98088 -452.745 0 650100 -452.74561 -452.74561 -61.597119 -67.410469 -72.195553 -45.185337 -452.74561 0 650200 -452.74594 -452.74594 -0.41594081 -1.2749781 -1.8895708 1.9167265 -452.74594 0 650300 -452.74595 -452.74595 0.99151918 0.071974981 -0.27447214 3.1770547 -452.74595 0 650400 -452.74595 -452.74595 -0.13727944 0.24504143 0.15604815 -0.81292789 -452.74595 0 650500 -452.74595 -452.74595 0.065615882 0.19541829 0.022854658 -0.0214253 -452.74595 0 650600 -452.74595 -452.74595 -0.02054072 -0.022691194 -0.0028899904 -0.036040975 -452.74595 0 650700 -452.74595 -452.74595 0.0042485849 0.00040514213 -0.0063634292 0.018704042 -452.74595 0 650800 -452.74595 -452.74595 -0.0011248635 -0.0032175428 -0.0040717493 0.0039147017 -452.74595 0 650900 -452.74595 -452.74595 -0.006961012 -0.0094917792 -0.012982011 0.0015907541 -452.74595 0 651000 -452.74595 -452.74595 -0.00037424853 -0.00090696498 0.001199452 -0.0014152326 -452.74595 0 651100 -452.74595 -452.74595 -2.6565321e-05 4.3583461e-05 6.6544214e-06 -0.00012993385 -452.74595 0 651200 -452.74595 -452.74595 1.0968385e-06 2.8253965e-06 -4.1230732e-08 5.0634974e-07 -452.74595 0 651300 -452.74595 -452.74595 3.3583e-09 2.7916258e-08 -9.5086745e-09 -8.3326838e-09 -452.74595 0 651385 -452.74595 -452.74595 -1.5328699e-08 -2.0704682e-08 -2.6108727e-08 8.2731293e-10 -452.74595 0 Loop time of 1.13279 on 1 procs for 1296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.744996227 -452.745947086 -452.745947086 Force two-norm initial, final = 0.452217 4.12654e-11 Force max component initial, final = 0.424374 2.7767e-11 Final line search alpha, max atom move = 1 2.7767e-11 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9177 | 0.9177 | 0.9177 | 0.0 | 81.01 Neigh | 0.060635 | 0.060635 | 0.060635 | 0.0 | 5.35 Comm | 0.038202 | 0.038202 | 0.038202 | 0.0 | 3.37 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.11 Other | | 0.1147 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 134 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651385 -452.78746 -452.78746 -89.84034 181.82563 -50.924619 -400.42203 -452.78746 0 651400 -452.7882 -452.7882 -52.160413 -59.969066 -61.977966 -34.534207 -452.7882 0 651500 -452.78852 -452.78852 -10.856904 -5.9977587 -13.997156 -12.575798 -452.78852 0 651600 -452.78852 -452.78852 2.1978335 4.170502 1.467215 0.9557836 -452.78852 0 651700 -452.78852 -452.78852 -0.24959952 -0.61162236 0.44771783 -0.58489403 -452.78852 0 651800 -452.78852 -452.78852 -0.08503035 0.49677731 -0.17282607 -0.57904229 -452.78852 0 651900 -452.78852 -452.78852 0.011235342 -0.010634038 0.054679993 -0.010339928 -452.78852 0 652000 -452.78852 -452.78852 -0.003426398 -0.0077781451 -0.0097794378 0.0072783889 -452.78852 0 652100 -452.78852 -452.78852 -1.4100967e-05 -0.00081292396 0.00097687791 -0.00020625686 -452.78852 0 652200 -452.78852 -452.78852 -9.637359e-05 -0.00010091235 -9.5689575e-05 -9.2518846e-05 -452.78852 0 652240 -452.78852 -452.78852 -1.8868346e-05 -6.1809409e-05 1.9953429e-06 3.2090275e-06 -452.78852 0 Loop time of 0.823361 on 1 procs for 855 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 = -452.787458329 -452.788524107 -452.788524107 Force two-norm initial, final = 0.485558 6.89783e-08 Force max component initial, final = 0.425862 6.57191e-08 Final line search alpha, max atom move = 1 6.57191e-08 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62815 | 0.62815 | 0.62815 | 0.0 | 76.29 Neigh | 0.084275 | 0.084275 | 0.084275 | 0.0 | 10.24 Comm | 0.029274 | 0.029274 | 0.029274 | 0.0 | 3.56 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.11 Other | | 0.08057 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 180 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 : 652240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652240 -452.83826 -452.83826 -410.1081 -516.43132 -239.45709 -474.43589 -452.83826 0 652300 -452.84098 -452.84098 57.658784 -0.95273889 77.512623 96.416466 -452.84098 0 652400 -452.84108 -452.84108 -4.6715834 -2.1092229 -1.5507983 -10.354729 -452.84108 0 652500 -452.84111 -452.84111 6.4397052 8.8349269 12.905517 -2.4213279 -452.84111 0 652600 -452.84113 -452.84113 -1.5256337 0.4929017 1.6635954 -6.7333982 -452.84113 0 652700 -452.84113 -452.84113 0.90016934 -3.685574 -6.2590537 12.645136 -452.84113 0 652800 -452.84114 -452.84114 -3.5791909 -2.8174672 -4.1803912 -3.7397142 -452.84114 0 652900 -452.84114 -452.84114 -0.81322163 -0.66305105 -0.50842147 -1.2681924 -452.84114 0 653000 -452.84114 -452.84114 0.52424911 -1.2292325 4.507459 -1.7054791 -452.84114 0 653100 -452.84114 -452.84114 -0.014640058 -0.0012863857 -0.051200913 0.0085671255 -452.84114 0 653200 -452.84114 -452.84114 0.00061346527 0.0020240802 -0.00054830387 0.00036461951 -452.84114 0 653300 -452.84114 -452.84114 0.0010266286 0.0021746881 0.0017593225 -0.00085412466 -452.84114 0 653348 -452.84114 -452.84114 -0.00014532611 0.00013409064 -0.00059934282 2.9273849e-05 -452.84114 0 Loop time of 1.22523 on 1 procs for 1108 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 = -452.838258815 -452.841143031 -452.841143031 Force two-norm initial, final = 0.812463 8.9306e-07 Force max component initial, final = 0.549192 6.37074e-07 Final line search alpha, max atom move = 1 6.37074e-07 Iterations, force evaluations = 1108 2231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84364 | 0.84364 | 0.84364 | 0.0 | 68.86 Neigh | 0.22712 | 0.22712 | 0.22712 | 0.0 | 18.54 Comm | 0.046931 | 0.046931 | 0.046931 | 0.0 | 3.83 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.10 Other | | 0.1061 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 498 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653348 -452.90572 -452.90572 -511.16212 -244.31701 -68.626631 -1220.5427 -452.90572 0 653400 -452.9118 -452.9118 -327.84496 -377.71661 -405.9601 -199.85817 -452.9118 0 653500 -452.91251 -452.91251 -87.183679 -93.984966 -96.231735 -71.334337 -452.91251 0 653600 -452.9127 -452.9127 -1.5887516 0.5859074 -5.0979642 -0.25419799 -452.9127 0 653700 -452.9127 -452.9127 -0.69654145 -1.2047716 -1.6171481 0.7322953 -452.9127 0 653800 -452.9127 -452.9127 -0.17587313 0.64230081 -0.51936259 -0.6505576 -452.9127 0 653900 -452.91271 -452.91271 -0.34834482 -0.79422877 0.0019806916 -0.25278637 -452.91271 0 654000 -452.91271 -452.91271 -0.27412303 -0.64842406 0.034056275 -0.2080013 -452.91271 0 654100 -452.91271 -452.91271 -0.072831129 -0.081990606 -0.043258192 -0.093244588 -452.91271 0 654200 -452.91271 -452.91271 0.0010359536 0.00021511156 0.0085946717 -0.0057019225 -452.91271 0 654237 -452.91271 -452.91271 -0.00170539 0.011096231 -0.0054487212 -0.01076368 -452.91271 0 Loop time of 0.942328 on 1 procs for 889 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 = -452.905717433 -452.912705292 -452.912705292 Force two-norm initial, final = 1.34544 1.75866e-05 Force max component initial, final = 1.29759 1.1791e-05 Final line search alpha, max atom move = 1 1.1791e-05 Iterations, force evaluations = 889 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65328 | 0.65328 | 0.65328 | 0.0 | 69.33 Neigh | 0.16914 | 0.16914 | 0.16914 | 0.0 | 17.95 Comm | 0.036062 | 0.036062 | 0.036062 | 0.0 | 3.83 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.10 Other | | 0.08266 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 376 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654237 -452.99401 -452.99401 -148.26026 140.08367 109.89587 -694.76031 -452.99401 0 654300 -452.99646 -452.99646 12.249988 16.892829 17.932599 1.9245356 -452.99646 0 654400 -452.99663 -452.99663 -5.9312753 5.1571341 -22.666155 -0.28480481 -452.99663 0 654500 -452.99664 -452.99664 -0.1196494 0.18493473 0.67419818 -1.2180811 -452.99664 0 654600 -452.99664 -452.99664 0.90125225 -0.94435895 3.2490047 0.39911103 -452.99664 0 654700 -452.99664 -452.99664 0.07287068 0.016206573 0.051313277 0.15109219 -452.99664 0 654800 -452.99664 -452.99664 0.10204686 0.099449411 0.083824307 0.12286686 -452.99664 0 654855 -452.99664 -452.99664 -0.0065715822 -0.0061919942 -0.0069982378 -0.0065245147 -452.99664 0 Loop time of 0.646824 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.994005851 -452.996641026 -452.996641026 Force two-norm initial, final = 0.781211 1.24386e-05 Force max component initial, final = 0.738332 7.43491e-06 Final line search alpha, max atom move = 1 7.43491e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46236 | 0.46236 | 0.46236 | 0.0 | 71.48 Neigh | 0.09968 | 0.09968 | 0.09968 | 0.0 | 15.41 Comm | 0.024365 | 0.024365 | 0.024365 | 0.0 | 3.77 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.11 Other | | 0.05959 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 216 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654855 -453.07847 -453.07847 -43.417974 215.57234 77.802187 -423.62845 -453.07847 0 654900 -453.0799 -453.0799 -30.253315 -33.531843 -32.634577 -24.593525 -453.0799 0 655000 -453.08002 -453.08002 -0.15771653 15.536877 7.0040551 -23.014081 -453.08002 0 655100 -453.08003 -453.08003 -0.046884838 -0.3913476 -0.85120869 1.1019018 -453.08003 0 655200 -453.08003 -453.08003 0.82659485 1.7903014 0.42964099 0.25984212 -453.08003 0 655300 -453.08003 -453.08003 -0.11688547 -0.034495131 -0.16810703 -0.14805424 -453.08003 0 655400 -453.08003 -453.08003 0.053319217 0.017347024 -0.036112693 0.17872332 -453.08003 0 655500 -453.08003 -453.08003 0.023505709 0.013810127 -0.0058298213 0.062536822 -453.08003 0 655600 -453.08003 -453.08003 0.00047050183 -0.0032052403 0.010977693 -0.0063609474 -453.08003 0 655700 -453.08003 -453.08003 -1.665962e-06 1.0630664e-05 -1.7805485e-05 2.1769346e-06 -453.08003 0 655737 -453.08003 -453.08003 3.3297103e-07 4.5945686e-07 3.4461841e-07 1.9483782e-07 -453.08003 0 Loop time of 0.844235 on 1 procs for 882 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 = -453.078469173 -453.080030929 -453.080030929 Force two-norm initial, final = 0.532786 7.28651e-10 Force max component initial, final = 0.450139 4.88064e-10 Final line search alpha, max atom move = 1 4.88064e-10 Iterations, force evaluations = 882 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6632 | 0.6632 | 0.6632 | 0.0 | 78.56 Neigh | 0.07337 | 0.07337 | 0.07337 | 0.0 | 8.69 Comm | 0.028004 | 0.028004 | 0.028004 | 0.0 | 3.32 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.11 Other | | 0.07854 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 166 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655737 -453.15021 -453.15021 -102.29017 65.347403 -166.13427 -206.08364 -453.15021 0 655800 -453.15128 -453.15128 -4.8149118 -13.219961 2.0086542 -3.2334292 -453.15128 0 655900 -453.1513 -453.1513 1.9270344 2.1478855 2.5105417 1.1226759 -453.1513 0 656000 -453.1513 -453.1513 0.59207731 0.67260418 0.57672369 0.52690405 -453.1513 0 656100 -453.1513 -453.1513 0.29222974 0.30520271 0.30916152 0.262325 -453.1513 0 656200 -453.1513 -453.1513 0.042445205 0.014895335 0.062522373 0.049917906 -453.1513 0 656245 -453.1513 -453.1513 -0.00038774092 -0.00060557035 0.0010456938 -0.0016033462 -453.1513 0 Loop time of 0.509213 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.150209126 -453.151300654 -453.151300654 Force two-norm initial, final = 0.321755 4.13822e-06 Force max component initial, final = 0.218968 1.70372e-06 Final line search alpha, max atom move = 1 1.70372e-06 Iterations, force evaluations = 508 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3717 | 0.3717 | 0.3717 | 0.0 | 72.99 Neigh | 0.0714 | 0.0714 | 0.0714 | 0.0 | 14.02 Comm | 0.018765 | 0.018765 | 0.018765 | 0.0 | 3.69 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.10 Other | | 0.04672 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 168 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656245 -453.20695 -453.20695 245.18586 306.67818 -40.845558 469.72494 -453.20695 0 656300 -453.20775 -453.20775 3.6564612 -18.798606 -0.19965103 29.967641 -453.20775 0 656400 -453.20784 -453.20784 16.737765 22.745832 25.16937 2.2980939 -453.20784 0 656500 -453.20785 -453.20785 -0.43277177 -3.7055945 -1.5136741 3.9209533 -453.20785 0 656600 -453.20785 -453.20785 -0.53641257 -0.46711118 -0.56935212 -0.57277439 -453.20785 0 656700 -453.20785 -453.20785 0.03505003 -0.17729621 0.3062917 -0.023845397 -453.20785 0 656800 -453.20785 -453.20785 -0.12223064 -0.1221197 -0.11084966 -0.13372256 -453.20785 0 656900 -453.20785 -453.20785 0.027473236 0.018747914 0.023009489 0.040662306 -453.20785 0 657000 -453.20785 -453.20785 -0.010281068 0.014725938 -0.029543506 -0.016025638 -453.20785 0 657042 -453.20785 -453.20785 -0.00081053238 -0.00087784528 -0.0016415187 8.7766821e-05 -453.20785 0 Loop time of 1.30369 on 1 procs for 797 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 = -453.206949557 -453.207848327 -453.207848327 Force two-norm initial, final = 0.603323 5.4401e-06 Force max component initial, final = 0.499051 1.74483e-06 Final line search alpha, max atom move = 1 1.74483e-06 Iterations, force evaluations = 797 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0185 | 1.0185 | 1.0185 | 0.0 | 78.13 Neigh | 0.12863 | 0.12863 | 0.12863 | 0.0 | 9.87 Comm | 0.044312 | 0.044312 | 0.044312 | 0.0 | 3.40 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.07 Other | | 0.1111 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 200 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657042 -453.24233 -453.24233 -294.70337 -173.89583 -14.268732 -695.94554 -453.24233 0 657100 -453.24377 -453.24377 31.752371 -9.5490842 -30.910782 135.71698 -453.24377 0 657200 -453.24394 -453.24394 -7.8633115 -4.8628405 -12.173719 -6.5533752 -453.24394 0 657300 -453.24395 -453.24395 2.2296746 2.6938648 3.2075117 0.78764719 -453.24395 0 657400 -453.24395 -453.24395 0.95601524 0.81244936 1.3118697 0.74372664 -453.24395 0 657500 -453.24395 -453.24395 -0.19314611 0.038335216 0.062909354 -0.6806829 -453.24395 0 657600 -453.24395 -453.24395 -4.8412623 -4.8628634 -4.5813287 -5.0795947 -453.24395 0 657700 -453.24395 -453.24395 3.1198371 2.232134 4.1218958 3.0054815 -453.24395 0 657800 -453.24395 -453.24395 -0.038181514 -0.075345803 -0.080702262 0.041503523 -453.24395 0 657900 -453.24395 -453.24395 -0.00119852 -0.0012549769 -0.001242983 -0.0010976 -453.24395 0 657963 -453.24395 -453.24395 0.00027255969 0.00029904059 0.00026420974 0.00025442874 -453.24395 0 Loop time of 0.916717 on 1 procs for 921 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 = -453.242331914 -453.243952207 -453.243952207 Force two-norm initial, final = 0.771231 5.25452e-07 Force max component initial, final = 0.739516 3.17692e-07 Final line search alpha, max atom move = 1 3.17692e-07 Iterations, force evaluations = 921 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66145 | 0.66145 | 0.66145 | 0.0 | 72.15 Neigh | 0.14011 | 0.14011 | 0.14011 | 0.0 | 15.28 Comm | 0.033714 | 0.033714 | 0.033714 | 0.0 | 3.68 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.11 Other | | 0.08031 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 313 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657963 -453.24951 -453.24951 -55.969381 -124.03476 97.358426 -141.23181 -453.24951 0 658000 -453.24958 -453.24958 24.99557 28.065715 25.366401 21.554594 -453.24958 0 658100 -453.24959 -453.24959 2.4722482 -1.5651308 0.18804822 8.7938271 -453.24959 0 658200 -453.24959 -453.24959 -1.7586268 0.99032561 -4.8717111 -1.3944949 -453.24959 0 658300 -453.24959 -453.24959 -0.04598764 -0.10716604 0.014277861 -0.045074743 -453.24959 0 658390 -453.24959 -453.24959 0.011626562 0.0094082054 0.016982113 0.0084893668 -453.24959 0 Loop time of 0.5872 on 1 procs for 427 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 = -453.24951315 -453.249594229 -453.249594229 Force two-norm initial, final = 0.226313 2.98769e-05 Force max component initial, final = 0.150051 1.80396e-05 Final line search alpha, max atom move = 1 1.80396e-05 Iterations, force evaluations = 427 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41888 | 0.41888 | 0.41888 | 0.0 | 71.33 Neigh | 0.059639 | 0.059639 | 0.059639 | 0.0 | 10.16 Comm | 0.031298 | 0.031298 | 0.031298 | 0.0 | 5.33 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.08 Other | | 0.07685 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 140 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658390 -453.23166 -453.23166 -112.96154 -276.92417 -212.75637 150.79591 -453.23166 0 658400 -453.2319 -453.2319 53.791219 77.430853 42.500253 41.442549 -453.2319 0 658500 -453.23207 -453.23207 -10.532543 -7.7148796 -7.4618866 -16.420863 -453.23207 0 658600 -453.23208 -453.23208 -1.5227025 1.2034279 1.1777217 -6.9492571 -453.23208 0 658700 -453.2321 -453.2321 4.2750021 6.4316689 6.4359531 -0.042615496 -453.2321 0 658800 -453.2321 -453.2321 3.0816111 0.66290906 1.0854353 7.496489 -453.2321 0 658900 -453.2321 -453.2321 -0.45021717 -0.62477199 -0.62726478 -0.098614741 -453.2321 0 659000 -453.2321 -453.2321 -2.8285962 -2.7170672 -2.8470961 -2.9216252 -453.2321 0 659100 -453.2321 -453.2321 0.00051909883 -0.01168481 -0.014952634 0.02819474 -453.2321 0 659200 -453.2321 -453.2321 -0.05930699 -0.024901106 -0.092771781 -0.060248082 -453.2321 0 659300 -453.2321 -453.2321 -0.092453278 -0.15268248 -0.013699196 -0.11097815 -453.2321 0 659400 -453.2321 -453.2321 -0.010316339 -0.020260658 0.0049050063 -0.015593365 -453.2321 0 659500 -453.2321 -453.2321 -0.0050062175 0.0038608624 -0.022370159 0.0034906439 -453.2321 0 659600 -453.2321 -453.2321 -0.00057066256 -0.00059560562 0.003083479 -0.0041998611 -453.2321 0 659666 -453.2321 -453.2321 -0.0064620785 -0.0047346588 -0.013859542 -0.00079203478 -453.2321 0 Loop time of 1.42163 on 1 procs for 1276 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 = -453.231661627 -453.232098989 -453.232098989 Force two-norm initial, final = 0.406816 1.65634e-05 Force max component initial, final = 0.294209 1.47254e-05 Final line search alpha, max atom move = 1 1.47254e-05 Iterations, force evaluations = 1276 2565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1052 | 1.1052 | 1.1052 | 0.0 | 77.74 Neigh | 0.14538 | 0.14538 | 0.14538 | 0.0 | 10.23 Comm | 0.041923 | 0.041923 | 0.041923 | 0.0 | 2.95 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.10 Other | | 0.1275 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 294 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659666 -453.19472 -453.19472 -181.42754 -266.99537 -36.822911 -240.46434 -453.19472 0 659700 -453.19497 -453.19497 13.152491 10.25453 16.755239 12.447704 -453.19497 0 659800 -453.19506 -453.19506 3.3516734 3.3369431 2.7184675 3.9996098 -453.19506 0 659900 -453.19507 -453.19507 3.8207819 -0.029822573 10.2194 1.2727688 -453.19507 0 660000 -453.19508 -453.19508 1.9002498 3.7901712 1.6854478 0.22513049 -453.19508 0 660100 -453.19508 -453.19508 0.35618427 -0.13569535 0.049098919 1.1551492 -453.19508 0 660200 -453.19508 -453.19508 -0.15199618 -1.5442425 -0.90987275 1.9981267 -453.19508 0 660300 -453.19508 -453.19508 1.095166 0.71655914 2.2804146 0.28852428 -453.19508 0 660400 -453.19508 -453.19508 -0.0080871012 -0.001009958 0.00019411778 -0.023445463 -453.19508 0 660500 -453.19508 -453.19508 -0.0018598567 -0.032047176 0.013819869 0.012647737 -453.19508 0 660600 -453.19508 -453.19508 -9.7613501e-06 6.9035136e-06 0.00020561704 -0.0002418046 -453.19508 0 660682 -453.19508 -453.19508 3.9921646e-07 -2.583644e-05 8.5843234e-05 -5.8809146e-05 -453.19508 0 Loop time of 1.37075 on 1 procs for 1016 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 = -453.194721183 -453.195078977 -453.195078977 Force two-norm initial, final = 0.387214 1.7422e-07 Force max component initial, final = 0.28365 9.11765e-08 Final line search alpha, max atom move = 1 9.11765e-08 Iterations, force evaluations = 1016 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1042 | 1.1042 | 1.1042 | 0.0 | 80.55 Neigh | 0.1292 | 0.1292 | 0.1292 | 0.0 | 9.43 Comm | 0.057862 | 0.057862 | 0.057862 | 0.0 | 4.22 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.07 Other | | 0.07841 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 182 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660682 -453.14642 -453.14642 -189.62259 -176.51977 -200.41178 -191.93621 -453.14642 0 660700 -453.14664 -453.14664 -29.530864 13.948182 -42.606935 -59.933839 -453.14664 0 660800 -453.14667 -453.14667 -6.6473758 -5.2051034 -4.7114281 -10.025596 -453.14667 0 660900 -453.14667 -453.14667 0.049435465 -0.023143333 -0.040928032 0.21237776 -453.14667 0 661000 -453.14667 -453.14667 -0.2690118 0.13739157 -0.51404922 -0.43037773 -453.14667 0 661100 -453.14667 -453.14667 -0.0087840432 0.01125133 -0.0088013623 -0.028802097 -453.14667 0 661142 -453.14667 -453.14667 -0.059966278 -0.025062768 -0.090438822 -0.064397244 -453.14667 0 Loop time of 0.416527 on 1 procs for 460 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 = -453.146418148 -453.146668028 -453.146668028 Force two-norm initial, final = 0.356499 0.000123118 Force max component initial, final = 0.21289 9.60641e-05 Final line search alpha, max atom move = 1 9.60641e-05 Iterations, force evaluations = 460 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31799 | 0.31799 | 0.31799 | 0.0 | 76.34 Neigh | 0.030388 | 0.030388 | 0.030388 | 0.0 | 7.30 Comm | 0.012831 | 0.012831 | 0.012831 | 0.0 | 3.08 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.11 Other | | 0.05478 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661142 -453.08748 -453.08748 20.830016 -84.311813 -50.432505 197.23437 -453.08748 0 661200 -453.08821 -453.08821 2.022713 3.2383297 4.4170758 -1.5872664 -453.08821 0 661300 -453.08822 -453.08822 0.4899867 -0.52255285 -0.98670332 2.9792163 -453.08822 0 661400 -453.08823 -453.08823 -5.3172116 -2.6586006 -7.1046393 -6.1883949 -453.08823 0 661500 -453.08823 -453.08823 -0.0034318229 -0.026012331 -0.016298409 0.03201527 -453.08823 0 661600 -453.08823 -453.08823 -0.011388575 -0.0103337 -0.013998525 -0.0098334986 -453.08823 0 661700 -453.08823 -453.08823 -0.0035277201 -0.0032516989 -0.002940651 -0.0043908105 -453.08823 0 661800 -453.08823 -453.08823 -0.0008524726 -0.0008657788 -0.00096629638 -0.00072534262 -453.08823 0 661874 -453.08823 -453.08823 -4.1432697e-06 0.00026586952 -0.00022091036 -5.7388972e-05 -453.08823 0 Loop time of 0.662735 on 1 procs for 732 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 = -453.087483551 -453.088228138 -453.088228138 Force two-norm initial, final = 0.262742 4.50779e-07 Force max component initial, final = 0.209496 2.82437e-07 Final line search alpha, max atom move = 1 2.82437e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.521 | 0.521 | 0.521 | 0.0 | 78.61 Neigh | 0.058279 | 0.058279 | 0.058279 | 0.0 | 8.79 Comm | 0.02192 | 0.02192 | 0.02192 | 0.0 | 3.31 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.10 Other | | 0.06072 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661874 -453.02316 -453.02316 123.78317 -22.349739 12.158881 381.54036 -453.02316 0 661900 -453.02431 -453.02431 3.6637253 -8.2989383 -8.8809204 28.171034 -453.02431 0 662000 -453.02445 -453.02445 -8.501396 -16.837428 23.849755 -32.516515 -453.02445 0 662100 -453.02445 -453.02445 8.2696972 7.3338677 4.7689159 12.706308 -453.02445 0 662200 -453.02445 -453.02445 -0.94656867 -1.2303625 -1.1000504 -0.50929315 -453.02445 0 662300 -453.02445 -453.02445 -0.097489922 -0.07648384 -0.042702353 -0.17328357 -453.02445 0 662400 -453.02445 -453.02445 -0.013763626 -0.026309635 -0.0028814812 -0.012099761 -453.02445 0 662402 -453.02445 -453.02445 -0.0043534295 0.00085201186 -0.0088462697 -0.0050660307 -453.02445 0 Loop time of 0.489677 on 1 procs for 528 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 = -453.023161412 -453.024453519 -453.024453519 Force two-norm initial, final = 0.432062 1.24445e-05 Force max component initial, final = 0.405273 9.39778e-06 Final line search alpha, max atom move = 1 9.39778e-06 Iterations, force evaluations = 528 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35726 | 0.35726 | 0.35726 | 0.0 | 72.96 Neigh | 0.069722 | 0.069722 | 0.069722 | 0.0 | 14.24 Comm | 0.018109 | 0.018109 | 0.018109 | 0.0 | 3.70 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.11 Other | | 0.04394 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 176 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662402 -452.95923 -452.95923 203.8587 77.772133 52.484681 481.31928 -452.95923 0 662500 -452.96085 -452.96085 -0.51395762 -6.8178417 -6.2835319 11.559501 -452.96085 0 662600 -452.96086 -452.96086 -2.2050584 -2.8598206 -0.77585916 -2.9794953 -452.96086 0 662700 -452.96086 -452.96086 0.39457305 0.51155636 0.34499402 0.32716876 -452.96086 0 662800 -452.96086 -452.96086 -0.11396644 -0.095411415 -0.10782183 -0.13866609 -452.96086 0 662900 -452.96086 -452.96086 0.00066594277 0.00024908848 -1.2915794e-05 0.0017616556 -452.96086 0 663000 -452.96086 -452.96086 6.6472007e-06 -6.7943447e-05 8.2198775e-05 5.6862741e-06 -452.96086 0 663100 -452.96086 -452.96086 2.2104055e-07 1.9940447e-07 4.4781416e-07 1.5903033e-08 -452.96086 0 663200 -452.96086 -452.96086 -1.390275e-07 -8.4060999e-08 -2.125878e-07 -1.2043369e-07 -452.96086 0 663291 -452.96086 -452.96086 -6.4105158e-09 -7.6627985e-09 -1.0916361e-08 -6.5238777e-10 -452.96086 0 Loop time of 0.834107 on 1 procs for 889 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 = -452.959232207 -452.960864137 -452.960864137 Force two-norm initial, final = 0.545163 1.95311e-11 Force max component initial, final = 0.511303 1.15988e-11 Final line search alpha, max atom move = 1 1.15988e-11 Iterations, force evaluations = 889 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64198 | 0.64198 | 0.64198 | 0.0 | 76.97 Neigh | 0.081497 | 0.081497 | 0.081497 | 0.0 | 9.77 Comm | 0.027735 | 0.027735 | 0.027735 | 0.0 | 3.33 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.11 Other | | 0.08186 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 179 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663291 -452.90413 -452.90413 417.38607 494.76755 144.68468 612.70599 -452.90413 0 663300 -452.90592 -452.90592 164.67852 229.09254 112.66488 152.27813 -452.90592 0 663400 -452.90659 -452.90659 -6.8819111 -5.7206789 -4.920556 -10.004498 -452.90659 0 663500 -452.90662 -452.90662 0.20379372 1.1654738 0.12488999 -0.67898259 -452.90662 0 663600 -452.90662 -452.90662 -1.1034373 -0.55460289 -1.7359497 -1.0197593 -452.90662 0 663700 -452.90662 -452.90662 -0.079850659 -0.08661383 -0.070503861 -0.082434288 -452.90662 0 663800 -452.90662 -452.90662 -0.025876701 -0.015681872 -0.014940199 -0.047008033 -452.90662 0 663870 -452.90662 -452.90662 -0.039521208 0.010468307 -0.064679921 -0.064352009 -452.90662 0 Loop time of 0.527198 on 1 procs for 579 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 = -452.904132489 -452.906620791 -452.906620791 Force two-norm initial, final = 0.871355 0.000104026 Force max component initial, final = 0.65096 6.8751e-05 Final line search alpha, max atom move = 1 6.8751e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3835 | 0.3835 | 0.3835 | 0.0 | 72.74 Neigh | 0.067606 | 0.067606 | 0.067606 | 0.0 | 12.82 Comm | 0.017708 | 0.017708 | 0.017708 | 0.0 | 3.36 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.10 Other | | 0.05776 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 162 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663870 -452.86419 -452.86419 124.60892 -53.720528 23.543296 404.00398 -452.86419 0 663900 -452.86502 -452.86502 90.104916 107.75198 71.705586 90.857176 -452.86502 0 664000 -452.8651 -452.8651 -28.378312 1.0486269 -66.488644 -19.694917 -452.8651 0 664100 -452.8651 -452.8651 0.25390923 0.3079925 0.25806075 0.19567445 -452.8651 0 664200 -452.8651 -452.8651 0.15517336 0.19720878 0.11493825 0.15337305 -452.8651 0 664300 -452.8651 -452.8651 -0.018746172 0.010852357 -0.033810845 -0.033280028 -452.8651 0 664400 -452.8651 -452.8651 -0.017101651 -0.01473207 0.0014995874 -0.038072471 -452.8651 0 664500 -452.8651 -452.8651 -0.0015208856 -0.0026846307 -0.0017318178 -0.00014620818 -452.8651 0 664600 -452.8651 -452.8651 -9.0202322e-05 -9.0158884e-05 -8.8029547e-05 -9.2418536e-05 -452.8651 0 664684 -452.8651 -452.8651 -3.3188097e-08 2.6048451e-08 1.0888073e-07 -2.3449348e-07 -452.8651 0 Loop time of 0.696804 on 1 procs for 814 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 = -452.864187318 -452.865103517 -452.865103517 Force two-norm initial, final = 0.448401 9.42486e-10 Force max component initial, final = 0.429341 2.49158e-10 Final line search alpha, max atom move = 1 2.49158e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54458 | 0.54458 | 0.54458 | 0.0 | 78.15 Neigh | 0.05608 | 0.05608 | 0.05608 | 0.0 | 8.05 Comm | 0.022536 | 0.022536 | 0.022536 | 0.0 | 3.23 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.11 Other | | 0.07272 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 134 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664684 -452.82709 -452.82709 160.72284 60.691989 33.70145 387.77509 -452.82709 0 664700 -452.8277 -452.8277 -1.2772766 -11.015757 -12.142988 19.326915 -452.8277 0 664800 -452.82785 -452.82785 -0.014230619 -0.67120584 -1.8127783 2.4412922 -452.82785 0 664900 -452.82785 -452.82785 -0.18910051 -0.049434464 -0.056221489 -0.46164559 -452.82785 0 665000 -452.82785 -452.82785 0.053348667 0.067724547 0.078916613 0.013404839 -452.82785 0 665100 -452.82785 -452.82785 -0.038667672 -0.039153877 -0.039443673 -0.037405466 -452.82785 0 665200 -452.82785 -452.82785 0.045744851 0.088645901 -0.0032401695 0.051828823 -452.82785 0 665300 -452.82785 -452.82785 0.027703087 0.028691626 0.024656588 0.029761047 -452.82785 0 665400 -452.82785 -452.82785 0.1555055 0.12136449 0.13397199 0.21118001 -452.82785 0 665500 -452.82785 -452.82785 -0.003755781 0.0070806764 -0.0025980192 -0.01575 -452.82785 0 665600 -452.82785 -452.82785 -0.013746574 -0.014235007 -0.0038584959 -0.023146219 -452.82785 0 665700 -452.82785 -452.82785 -0.00076376211 -0.003951589 -4.8672396e-06 0.0016651699 -452.82785 0 665792 -452.82785 -452.82785 -0.000241509 0.00084629059 -6.7324529e-05 -0.0015034931 -452.82785 0 Loop time of 0.978348 on 1 procs for 1108 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 = -452.827093595 -452.827854881 -452.827854881 Force two-norm initial, final = 0.430463 1.85739e-06 Force max component initial, final = 0.412129 1.59774e-06 Final line search alpha, max atom move = 1 1.59774e-06 Iterations, force evaluations = 1108 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78405 | 0.78405 | 0.78405 | 0.0 | 80.14 Neigh | 0.073528 | 0.073528 | 0.073528 | 0.0 | 7.52 Comm | 0.031732 | 0.031732 | 0.031732 | 0.0 | 3.24 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.11 Other | | 0.08775 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 190 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665792 -452.79858 -452.79858 245.63702 287.67144 39.581271 409.65833 -452.79858 0 665800 -452.79909 -452.79909 -51.364639 -17.656003 -26.798087 -109.63983 -452.79909 0 665900 -452.79936 -452.79936 -33.246314 -9.762001 -30.419895 -59.557047 -452.79936 0 666000 -452.79937 -452.79937 1.6251274 2.714303 3.0665515 -0.90547236 -452.79937 0 666100 -452.79937 -452.79937 -2.015561 -3.2663507 0.31698919 -3.0973214 -452.79937 0 666200 -452.79937 -452.79937 -0.14198154 0.096857028 -0.066483303 -0.45631836 -452.79937 0 666300 -452.79937 -452.79937 -0.0048385666 0.0037653609 -0.0064759682 -0.011805093 -452.79937 0 666400 -452.79937 -452.79937 -0.028439396 -0.048764362 -0.019098985 -0.017454841 -452.79937 0 666410 -452.79937 -452.79937 -0.0018529911 -0.004191816 -8.9067873e-06 -0.0013582506 -452.79937 0 Loop time of 0.59925 on 1 procs for 618 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 = -452.798577453 -452.799371906 -452.799371906 Force two-norm initial, final = 0.541717 8.72925e-06 Force max component initial, final = 0.435432 4.45561e-06 Final line search alpha, max atom move = 1 4.45561e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44038 | 0.44038 | 0.44038 | 0.0 | 73.49 Neigh | 0.078781 | 0.078781 | 0.078781 | 0.0 | 13.15 Comm | 0.019362 | 0.019362 | 0.019362 | 0.0 | 3.23 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.10 Other | | 0.06003 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 172 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666410 -452.78838 -452.78838 307.67897 404.78701 58.525158 459.72475 -452.78838 0 666500 -452.78923 -452.78923 7.7638012 -5.0093934 6.8220203 21.478777 -452.78923 0 666600 -452.78928 -452.78928 0.59348303 -0.21559162 -0.02173751 2.0177782 -452.78928 0 666700 -452.78929 -452.78929 0.51282707 3.6578349 -2.6095319 0.49017828 -452.78929 0 666800 -452.78929 -452.78929 0.18687521 2.2258219 -0.20590085 -1.4592955 -452.78929 0 666900 -452.78929 -452.78929 0.045394581 0.066023178 0.095215161 -0.025054596 -452.78929 0 667000 -452.78929 -452.78929 -0.078155063 -0.31461011 0.065730142 0.014414783 -452.78929 0 667100 -452.78929 -452.78929 -0.0061414327 -0.0025041799 -0.0043351571 -0.011584961 -452.78929 0 667200 -452.78929 -452.78929 5.0508634e-06 -1.1542729e-05 2.0723891e-05 5.9714284e-06 -452.78929 0 667266 -452.78929 -452.78929 9.8821403e-05 3.5556263e-05 0.00012061176 0.00014029619 -452.78929 0 Loop time of 0.803926 on 1 procs for 856 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 = -452.788378105 -452.789289481 -452.789289481 Force two-norm initial, final = 0.659091 2.01283e-07 Force max component initial, final = 0.488725 1.4914e-07 Final line search alpha, max atom move = 1 1.4914e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60534 | 0.60534 | 0.60534 | 0.0 | 75.30 Neigh | 0.086723 | 0.086723 | 0.086723 | 0.0 | 10.79 Comm | 0.043122 | 0.043122 | 0.043122 | 0.0 | 5.36 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.11 Other | | 0.0677 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 226 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667266 -452.78586 -452.78586 204.85274 -8.1693261 85.186561 537.54099 -452.78586 0 667300 -452.78704 -452.78704 -12.641618 -11.620608 -9.0392927 -17.264955 -452.78704 0 667400 -452.7872 -452.7872 -6.4977176 -2.3362217 -2.3748332 -14.782098 -452.7872 0 667500 -452.78728 -452.78728 -2.9583621 -3.8105353 -3.8483304 -1.2162206 -452.78728 0 667600 -452.78729 -452.78729 2.3556727 2.0774291 0.67114867 4.3184405 -452.78729 0 667700 -452.78729 -452.78729 0.073674362 3.6674281 4.8524193 -8.2988243 -452.78729 0 667800 -452.78729 -452.78729 0.65248752 3.7368727 0.65422567 -2.4336359 -452.78729 0 667900 -452.78729 -452.78729 -0.4093003 -0.57096256 -0.5825823 -0.07435604 -452.78729 0 668000 -452.78729 -452.78729 0.018325453 -0.20709086 -0.23810325 0.50017047 -452.78729 0 668100 -452.78729 -452.78729 -1.7883368 -1.9413559 -2.3790524 -1.044602 -452.78729 0 668200 -452.78729 -452.78729 0.036208868 0.082376103 0.011836486 0.014414016 -452.78729 0 668300 -452.78729 -452.78729 0.012982137 0.010545054 0.012275777 0.016125579 -452.78729 0 668400 -452.78729 -452.78729 0.025881952 0.027390599 0.01914123 0.031114027 -452.78729 0 668424 -452.78729 -452.78729 -0.00046645187 -0.00037681023 -0.00048428313 -0.00053826225 -452.78729 0 Loop time of 1.10187 on 1 procs for 1158 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 = -452.785860728 -452.787291472 -452.787291472 Force two-norm initial, final = 0.582214 9.85698e-07 Force max component initial, final = 0.571567 5.72197e-07 Final line search alpha, max atom move = 1 5.72197e-07 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8237 | 0.8237 | 0.8237 | 0.0 | 74.76 Neigh | 0.15014 | 0.15014 | 0.15014 | 0.0 | 13.63 Comm | 0.035772 | 0.035772 | 0.035772 | 0.0 | 3.25 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.10 Other | | 0.09092 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 294 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668424 -452.80046 -452.80046 -198.88267 -550.1306 -0.56366391 -45.953751 -452.80046 0 668500 -452.80186 -452.80186 1.8565775 -4.2103313 5.2427012 4.5373626 -452.80186 0 668600 -452.80195 -452.80195 -53.153392 -35.653263 -32.599912 -91.207 -452.80195 0 668700 -452.80199 -452.80199 -5.7004902 -4.3036675 -5.360581 -7.437222 -452.80199 0 668800 -452.80201 -452.80201 -6.0897454 -4.1566843 -3.8951401 -10.217412 -452.80201 0 668900 -452.80202 -452.80202 -0.30996405 -0.21913946 0.91471178 -1.6254645 -452.80202 0 669000 -452.80202 -452.80202 0.10848958 8.3993686 0.40695245 -8.4808523 -452.80202 0 669100 -452.80202 -452.80202 0.23832093 0.33891418 0.33629091 0.039757709 -452.80202 0 669200 -452.80202 -452.80202 0.41762782 0.48620659 0.30441173 0.46226514 -452.80202 0 669281 -452.80202 -452.80202 0.019391641 -0.0079380412 0.024268092 0.041844873 -452.80202 0 Loop time of 1.10994 on 1 procs for 857 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 = -452.800461706 -452.802024252 -452.802024252 Force two-norm initial, final = 0.597417 8.70517e-05 Force max component initial, final = 0.585063 4.4493e-05 Final line search alpha, max atom move = 1 4.4493e-05 Iterations, force evaluations = 857 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69948 | 0.69948 | 0.69948 | 0.0 | 63.02 Neigh | 0.27318 | 0.27318 | 0.27318 | 0.0 | 24.61 Comm | 0.03522 | 0.03522 | 0.03522 | 0.0 | 3.17 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.08 Other | | 0.101 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 434 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669281 -452.82487 -452.82487 -214.33832 -137.22067 -63.196635 -442.59765 -452.82487 0 669300 -452.82558 -452.82558 -55.492232 -84.653211 -98.786977 16.963491 -452.82558 0 669400 -452.82573 -452.82573 3.7126323 6.9229446 3.8547309 0.36022127 -452.82573 0 669500 -452.82577 -452.82577 -0.36639794 -1.2193948 -0.96294649 1.0831475 -452.82577 0 669600 -452.82577 -452.82577 1.7906965 6.6463059 -1.4137222 0.13950567 -452.82577 0 669700 -452.82577 -452.82577 -0.25563502 -0.26975074 0.21234688 -0.70950119 -452.82577 0 669800 -452.82577 -452.82577 0.0025115113 0.030809481 -0.05126208 0.027987133 -452.82577 0 669900 -452.82577 -452.82577 0.018338147 0.037441935 0.0031279892 0.014444517 -452.82577 0 670000 -452.82577 -452.82577 0.016250156 0.0096051844 0.015859834 0.023285449 -452.82577 0 670100 -452.82577 -452.82577 0.00018859132 0.00018849389 0.00028652358 9.0756495e-05 -452.82577 0 670200 -452.82577 -452.82577 1.1301109e-07 -1.8609883e-05 1.1224046e-05 7.7248703e-06 -452.82577 0 670300 -452.82577 -452.82577 9.5849855e-09 6.2542819e-09 1.4520176e-07 -1.2270108e-07 -452.82577 0 670400 -452.82577 -452.82577 5.148102e-08 9.4070975e-08 1.3101859e-08 4.7270226e-08 -452.82577 0 670439 -452.82577 -452.82577 1.491961e-08 2.636546e-08 9.2587567e-08 -7.4194196e-08 -452.82577 0 Loop time of 0.948068 on 1 procs for 1158 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 = -452.824873984 -452.825772983 -452.825772983 Force two-norm initial, final = 0.506661 1.32032e-10 Force max component initial, final = 0.470638 9.84325e-11 Final line search alpha, max atom move = 1 9.84325e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73336 | 0.73336 | 0.73336 | 0.0 | 77.35 Neigh | 0.089613 | 0.089613 | 0.089613 | 0.0 | 9.45 Comm | 0.033226 | 0.033226 | 0.033226 | 0.0 | 3.50 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.12 Other | | 0.0905 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 240 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670439 -452.85334 -452.85334 -88.639724 39.742403 -20.712897 -284.94868 -452.85334 0 670500 -452.85383 -452.85383 33.020292 0.35985155 34.476414 64.22461 -452.85383 0 670600 -452.85384 -452.85384 -1.9502076 -1.845485 -1.8090085 -2.1961293 -452.85384 0 670700 -452.85385 -452.85385 -2.5216555 -2.9991158 -2.9785276 -1.5873231 -452.85385 0 670800 -452.85385 -452.85385 0.44203601 0.22583333 0.78913965 0.31113504 -452.85385 0 670900 -452.85385 -452.85385 -0.063322777 -0.009586467 0.11123441 -0.29161628 -452.85385 0 671000 -452.85385 -452.85385 -0.031834145 -0.032173343 -0.028367908 -0.034961184 -452.85385 0 671100 -452.85385 -452.85385 -0.015112 -0.016259552 -0.024702839 -0.0043736097 -452.85385 0 671120 -452.85385 -452.85385 -0.015784455 0.0023449963 -0.027742278 -0.021956085 -452.85385 0 Loop time of 0.564545 on 1 procs for 681 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 = -452.853337269 -452.853847309 -452.853847309 Force two-norm initial, final = 0.319052 4.64612e-05 Force max component initial, final = 0.302962 2.94947e-05 Final line search alpha, max atom move = 1 2.94947e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42868 | 0.42868 | 0.42868 | 0.0 | 75.93 Neigh | 0.062428 | 0.062428 | 0.062428 | 0.0 | 11.06 Comm | 0.020184 | 0.020184 | 0.020184 | 0.0 | 3.58 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.11 Other | | 0.05247 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 154 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671120 -452.88551 -452.88551 -381.0769 -500.48428 -133.19778 -509.54864 -452.88551 0 671200 -452.88733 -452.88733 -51.343856 -68.896075 -50.348059 -34.787434 -452.88733 0 671300 -452.88737 -452.88737 11.593836 10.061527 14.941418 9.7785623 -452.88737 0 671400 -452.88739 -452.88739 0.12310833 -1.0429409 -0.13001826 1.5422842 -452.88739 0 671500 -452.88739 -452.88739 -3.7290233 -3.7493518 -6.4312351 -1.0064831 -452.88739 0 671600 -452.88739 -452.88739 -0.16535301 0.038621227 -0.16099633 -0.37368392 -452.88739 0 671700 -452.88739 -452.88739 0.00973452 -0.015162242 0.0053504969 0.039015305 -452.88739 0 671741 -452.88739 -452.88739 0.026208263 0.042442175 0.045260427 -0.0090778128 -452.88739 0 Loop time of 0.57222 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.885512965 -452.887387942 -452.887387942 Force two-norm initial, final = 0.788844 8.47076e-05 Force max component initial, final = 0.541733 4.81001e-05 Final line search alpha, max atom move = 1 4.81001e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39905 | 0.39905 | 0.39905 | 0.0 | 69.74 Neigh | 0.1012 | 0.1012 | 0.1012 | 0.0 | 17.69 Comm | 0.021975 | 0.021975 | 0.021975 | 0.0 | 3.84 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.11 Other | | 0.04926 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 244 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671741 -452.93218 -452.93218 -265.72539 -246.86946 -77.618447 -472.68827 -452.93218 0 671800 -452.93364 -452.93364 -15.622515 -12.20762 -31.868937 -2.7909879 -452.93364 0 671900 -452.93369 -452.93369 -90.734925 -91.194682 -89.424269 -91.585826 -452.93369 0 672000 -452.93369 -452.93369 -1.9506032 -1.9880724 -1.5907177 -2.2730195 -452.93369 0 672100 -452.9337 -452.9337 -1.1858853 -1.0076703 -0.88008116 -1.6699045 -452.9337 0 672200 -452.9337 -452.9337 -0.0018808158 0.017254137 -0.11245588 0.089559299 -452.9337 0 672300 -452.9337 -452.9337 -0.094186636 -0.14632504 -0.27799599 0.14176112 -452.9337 0 672400 -452.9337 -452.9337 0.010899593 0.0076817583 0.030353754 -0.005336732 -452.9337 0 672500 -452.9337 -452.9337 -0.001173814 0.0016730655 0.0014686487 -0.0066631561 -452.9337 0 672600 -452.9337 -452.9337 7.654892e-05 4.1456688e-05 1.9918094e-05 0.00016827198 -452.9337 0 672655 -452.9337 -452.9337 -1.3469645e-05 2.6681056e-06 -4.6684493e-05 3.6074539e-06 -452.9337 0 Loop time of 0.868575 on 1 procs for 914 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 = -452.932181919 -452.933698072 -452.933698072 Force two-norm initial, final = 0.592128 5.50172e-08 Force max component initial, final = 0.502429 4.9612e-08 Final line search alpha, max atom move = 1 4.9612e-08 Iterations, force evaluations = 914 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65875 | 0.65875 | 0.65875 | 0.0 | 75.84 Neigh | 0.1062 | 0.1062 | 0.1062 | 0.0 | 12.23 Comm | 0.030529 | 0.030529 | 0.030529 | 0.0 | 3.51 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.10 Other | | 0.0721 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 254 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672655 -452.97939 -452.97939 -338.44237 -172.63333 -31.590971 -811.1028 -452.97939 0 672700 -452.98278 -452.98278 -152.43736 -191.7798 -118.45318 -147.07911 -452.98278 0 672800 -452.98338 -452.98338 3.8513901 -2.6840646 -3.2792149 17.51745 -452.98338 0 672900 -452.98341 -452.98341 -9.6112138 -10.179226 -10.215709 -8.4387061 -452.98341 0 673000 -452.98343 -452.98343 -6.1846611 -7.2455722 -4.3689587 -6.9394524 -452.98343 0 673100 -452.98344 -452.98344 6.0401573 8.7178788 1.5964274 7.8061656 -452.98344 0 673200 -452.98344 -452.98344 -0.046362049 0.53537089 0.061903848 -0.73636089 -452.98344 0 673300 -452.98344 -452.98344 -0.092310672 -0.10609803 -0.028626703 -0.14220728 -452.98344 0 673400 -452.98344 -452.98344 -0.12340001 -0.25968781 -0.031997503 -0.078514707 -452.98344 0 673500 -452.98344 -452.98344 -0.0049900164 -0.0010761733 -0.0027046224 -0.011189254 -452.98344 0 673600 -452.98344 -452.98344 0.00055726027 0.00052933034 0.00075371158 0.00038873889 -452.98344 0 673700 -452.98344 -452.98344 -0.00014240233 -3.6489047e-05 -0.00050116437 0.00011044643 -452.98344 0 673800 -452.98344 -452.98344 1.1230949e-07 -1.6967336e-07 1.5181549e-07 3.5478634e-07 -452.98344 0 673900 -452.98344 -452.98344 -7.4623319e-08 -7.8060722e-09 -1.2565299e-07 -9.0410899e-08 -452.98344 0 673942 -452.98344 -452.98344 2.0066278e-08 3.4483085e-08 1.9369599e-08 6.3461511e-09 -452.98344 0 Loop time of 1.15745 on 1 procs for 1287 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 = -452.979388032 -452.983439996 -452.983439996 Force two-norm initial, final = 0.898538 4.49901e-11 Force max component initial, final = 0.862018 3.66334e-11 Final line search alpha, max atom move = 1 3.66334e-11 Iterations, force evaluations = 1287 2583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82691 | 0.82691 | 0.82691 | 0.0 | 71.44 Neigh | 0.17471 | 0.17471 | 0.17471 | 0.0 | 15.09 Comm | 0.040061 | 0.040061 | 0.040061 | 0.0 | 3.46 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.11 Other | | 0.1143 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 356 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673942 -453.04217 -453.04217 -288.32816 -77.586916 4.7133392 -792.1109 -453.04217 0 674000 -453.04476 -453.04476 -44.04048 -45.126745 -56.323301 -30.671394 -453.04476 0 674100 -453.04495 -453.04495 18.96666 15.398399 32.975225 8.5263567 -453.04495 0 674200 -453.045 -453.045 -20.716485 -22.583803 -23.298181 -16.26747 -453.045 0 674300 -453.04502 -453.04502 -13.599758 -17.968774 -12.033599 -10.796901 -453.04502 0 674400 -453.04502 -453.04502 -0.57225966 -0.026106427 0.15104038 -1.8417129 -453.04502 0 674500 -453.04503 -453.04503 -0.57500736 -0.63261385 -1.1289133 0.03650509 -453.04503 0 674600 -453.04503 -453.04503 -0.7623429 -0.9754501 0.87094344 -2.1825221 -453.04503 0 674700 -453.04503 -453.04503 -0.16593422 -0.078694187 -0.051050139 -0.36805833 -453.04503 0 674800 -453.04503 -453.04503 0.18015632 -0.012260173 0.18819384 0.36453528 -453.04503 0 674900 -453.04503 -453.04503 0.00018560691 0.0011738682 0.00087983544 -0.0014968829 -453.04503 0 674938 -453.04503 -453.04503 0.00017939998 -0.00019803152 8.1059102e-06 0.00072812554 -453.04503 0 Loop time of 0.999467 on 1 procs for 996 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 = -453.042169927 -453.045027845 -453.045027845 Force two-norm initial, final = 0.861426 1.91099e-06 Force max component initial, final = 0.84157 7.73837e-07 Final line search alpha, max atom move = 1 7.73837e-07 Iterations, force evaluations = 996 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7027 | 0.7027 | 0.7027 | 0.0 | 70.31 Neigh | 0.18132 | 0.18132 | 0.18132 | 0.0 | 18.14 Comm | 0.036444 | 0.036444 | 0.036444 | 0.0 | 3.65 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.10 Other | | 0.07783 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 448 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674938 -453.10115 -453.10115 -57.530663 99.527652 82.765765 -354.8854 -453.10115 0 675000 -453.102 -453.102 -53.090498 -34.942729 -9.0344087 -115.29436 -453.102 0 675100 -453.10205 -453.10205 6.6477908 7.4385482 7.3463105 5.1585136 -453.10205 0 675200 -453.10206 -453.10206 -0.10716466 0.21970199 -0.053517013 -0.48767895 -453.10206 0 675300 -453.10206 -453.10206 -0.48215634 0.35786402 -0.96366995 -0.84066308 -453.10206 0 675400 -453.10206 -453.10206 -0.16052164 -0.20237686 -0.15064863 -0.12853942 -453.10206 0 675500 -453.10206 -453.10206 -0.014400889 -0.029249637 0.011400663 -0.025353692 -453.10206 0 675600 -453.10206 -453.10206 -0.0044641026 0.0077825502 -0.012748831 -0.0084260265 -453.10206 0 675700 -453.10206 -453.10206 6.4779473e-05 9.1282395e-05 0.00017101114 -6.7955118e-05 -453.10206 0 675800 -453.10206 -453.10206 0.0015181911 0.0011618801 0.0018096475 0.0015830458 -453.10206 0 675900 -453.10206 -453.10206 6.1781418e-06 5.3532535e-06 3.9953108e-06 9.185861e-06 -453.10206 0 676000 -453.10206 -453.10206 3.8933861e-06 4.1955735e-06 3.0457953e-06 4.4387894e-06 -453.10206 0 676069 -453.10206 -453.10206 2.0220355e-07 2.0857225e-07 1.9010286e-07 2.0793554e-07 -453.10206 0 Loop time of 1.06231 on 1 procs for 1131 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 = -453.101151796 -453.102060934 -453.102060934 Force two-norm initial, final = 0.415569 3.99335e-10 Force max component initial, final = 0.376969 2.21503e-10 Final line search alpha, max atom move = 1 2.21503e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80282 | 0.80282 | 0.80282 | 0.0 | 75.57 Neigh | 0.089617 | 0.089617 | 0.089617 | 0.0 | 8.44 Comm | 0.044593 | 0.044593 | 0.044593 | 0.0 | 4.20 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.10 Other | | 0.124 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 240 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676069 -453.14742 -453.14742 113.54283 257.05126 78.103729 5.4735027 -453.14742 0 676100 -453.1476 -453.1476 -3.5328666 0.30345234 0.23860742 -11.140659 -453.1476 0 676200 -453.14762 -453.14762 0.40259741 0.52057379 0.95698165 -0.26976321 -453.14762 0 676300 -453.14762 -453.14762 -4.9293258 -5.4475949 -5.6108941 -3.7294882 -453.14762 0 676400 -453.14762 -453.14762 0.22824237 0.048830777 -0.15176339 0.78765971 -453.14762 0 676500 -453.14762 -453.14762 0.34991845 0.063795762 0.51560829 0.4703513 -453.14762 0 676600 -453.14762 -453.14762 0.053728956 0.061691494 0.21002353 -0.11052816 -453.14762 0 676700 -453.14762 -453.14762 0.0012250334 -0.009066834 0.0007409022 0.012001032 -453.14762 0 676800 -453.14762 -453.14762 -5.6767665e-05 -6.4144982e-05 -4.8223813e-05 -5.79342e-05 -453.14762 0 676828 -453.14762 -453.14762 -8.7794605e-08 -4.5169267e-07 -4.0774872e-07 5.9605757e-07 -453.14762 0 Loop time of 0.883767 on 1 procs for 759 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 = -453.147419336 -453.147621588 -453.147621588 Force two-norm initial, final = 0.291949 1.77659e-09 Force max component initial, final = 0.27303 6.33203e-10 Final line search alpha, max atom move = 1 6.33203e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64641 | 0.64641 | 0.64641 | 0.0 | 73.14 Neigh | 0.090344 | 0.090344 | 0.090344 | 0.0 | 10.22 Comm | 0.037936 | 0.037936 | 0.037936 | 0.0 | 4.29 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.10 Other | | 0.1081 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676828 -453.18219 -453.18219 504.10101 621.84918 161.98566 728.46819 -453.18219 0 676900 -453.18368 -453.18368 51.624904 12.86857 55.491627 86.514515 -453.18368 0 677000 -453.18373 -453.18373 4.3525261 2.2651055 1.1216467 9.670826 -453.18373 0 677100 -453.18374 -453.18374 0.21483068 -3.0306113 -4.319754 7.9948573 -453.18374 0 677200 -453.18375 -453.18375 0.78332039 0.60973669 1.1494464 0.59077807 -453.18375 0 677300 -453.18376 -453.18376 0.81764904 0.62097045 0.45417421 1.3778025 -453.18376 0 677400 -453.18376 -453.18376 -0.077426744 -0.17063695 -0.4147867 0.35314343 -453.18376 0 677500 -453.18376 -453.18376 -0.16518254 0.043486199 -0.068105288 -0.47092852 -453.18376 0 677600 -453.18376 -453.18376 0.10452027 0.042228487 0.15234989 0.11898244 -453.18376 0 677606 -453.18376 -453.18376 0.054190556 0.034443268 0.064282959 0.06384544 -453.18376 0 Loop time of 0.904812 on 1 procs for 778 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 = -453.182191752 -453.18375738 -453.18375738 Force two-norm initial, final = 1.03667 0.000106768 Force max component initial, final = 0.773802 6.83112e-05 Final line search alpha, max atom move = 1 6.83112e-05 Iterations, force evaluations = 778 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60704 | 0.60704 | 0.60704 | 0.0 | 67.09 Neigh | 0.18 | 0.18 | 0.18 | 0.0 | 19.89 Comm | 0.035761 | 0.035761 | 0.035761 | 0.0 | 3.95 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.10 Other | | 0.08093 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 372 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677606 -453.2065 -453.2065 176.32709 230.20448 -41.665453 340.44224 -453.2065 0 677700 -453.20672 -453.20672 -16.119954 -18.995041 -19.34257 -10.022253 -453.20672 0 677800 -453.20673 -453.20673 -7.1690808 -8.594375 -8.9036624 -4.0092051 -453.20673 0 677900 -453.20673 -453.20673 0.63533362 1.9187434 1.2976105 -1.310353 -453.20673 0 678000 -453.20673 -453.20673 0.12662289 0.13428214 0.11930829 0.12627823 -453.20673 0 678100 -453.20673 -453.20673 -0.16497947 -0.086653812 -0.17719477 -0.23108982 -453.20673 0 678200 -453.20673 -453.20673 -0.0056215313 -0.0064688125 -0.0055771836 -0.004818598 -453.20673 0 678300 -453.20673 -453.20673 -0.0098679572 -0.015482644 -0.0078328368 -0.0062883907 -453.20673 0 678400 -453.20673 -453.20673 -0.00010034645 -0.00011554815 -0.00013932725 -4.6163945e-05 -453.20673 0 678500 -453.20673 -453.20673 -2.0742431e-07 -1.9142841e-06 -6.9908185e-07 1.991093e-06 -453.20673 0 678600 -453.20673 -453.20673 1.4073427e-07 2.2368514e-07 3.2619934e-07 -1.2768166e-07 -453.20673 0 678688 -453.20673 -453.20673 2.5045117e-09 8.0108346e-09 -8.8240328e-10 3.851037e-10 -453.20673 0 Loop time of 1.05221 on 1 procs for 1082 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 = -453.206503099 -453.206732783 -453.206732783 Force two-norm initial, final = 0.4414 1.08612e-11 Force max component initial, final = 0.361712 8.51073e-12 Final line search alpha, max atom move = 1 8.51073e-12 Iterations, force evaluations = 1082 2179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82245 | 0.82245 | 0.82245 | 0.0 | 78.16 Neigh | 0.084416 | 0.084416 | 0.084416 | 0.0 | 8.02 Comm | 0.036756 | 0.036756 | 0.036756 | 0.0 | 3.49 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.11 Other | | 0.1071 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 178 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678688 -453.19878 -453.19878 -33.279587 22.76251 -18.573153 -104.02812 -453.19878 0 678700 -453.19893 -453.19893 1.542136 17.67681 5.1471402 -18.197543 -453.19893 0 678800 -453.1991 -453.1991 -55.624842 -60.407692 -58.755613 -47.711222 -453.1991 0 678900 -453.19913 -453.19913 8.9950362 15.643766 15.263063 -3.9217204 -453.19913 0 679000 -453.19914 -453.19914 5.3909166 8.2114713 8.8191475 -0.85786888 -453.19914 0 679100 -453.19914 -453.19914 -1.320235 -1.2901622 -1.1575283 -1.5130145 -453.19914 0 679200 -453.19915 -453.19915 0.52863584 3.9066228 -2.469376 0.14866071 -453.19915 0 679300 -453.19915 -453.19915 0.30660255 1.0391054 -0.56575237 0.44645466 -453.19915 0 679400 -453.19915 -453.19915 0.0015529393 0.0027263939 -0.01746136 0.019393784 -453.19915 0 679500 -453.19915 -453.19915 0.0020542372 -0.0012394116 0.0025737222 0.004828401 -453.19915 0 679600 -453.19915 -453.19915 6.053162e-05 -8.0974867e-05 0.00012630613 0.0001362636 -453.19915 0 679664 -453.19915 -453.19915 3.2740131e-05 -5.6123953e-05 0.00018205083 -2.7706487e-05 -453.19915 0 Loop time of 1.23285 on 1 procs for 976 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 = -453.198782838 -453.199145504 -453.199145504 Force two-norm initial, final = 0.126317 2.08045e-07 Force max component initial, final = 0.110533 1.93418e-07 Final line search alpha, max atom move = 1 1.93418e-07 Iterations, force evaluations = 976 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93363 | 0.93363 | 0.93363 | 0.0 | 75.73 Neigh | 0.14185 | 0.14185 | 0.14185 | 0.0 | 11.51 Comm | 0.049037 | 0.049037 | 0.049037 | 0.0 | 3.98 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.09 Other | | 0.107 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 282 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679664 -453.16659 -453.16659 -21.038829 -21.73739 7.1447108 -48.523808 -453.16659 0 679700 -453.16685 -453.16685 -9.0190442 -5.5830401 -4.5923232 -16.881769 -453.16685 0 679800 -453.16686 -453.16686 1.3655635 2.0517232 2.7058092 -0.66084204 -453.16686 0 679900 -453.16686 -453.16686 0.23595963 -0.070311235 -0.32259985 1.10079 -453.16686 0 680000 -453.16687 -453.16687 -1.1384424 -0.63449678 -1.8198906 -0.96093989 -453.16687 0 680100 -453.16687 -453.16687 -0.024889247 -0.016498609 -0.014466378 -0.043702755 -453.16687 0 680200 -453.16687 -453.16687 -0.0021391079 -0.0010129779 0.0023724146 -0.0077767604 -453.16687 0 680300 -453.16687 -453.16687 -0.00017261637 -0.00044825796 0.0002648244 -0.00033441555 -453.16687 0 680310 -453.16687 -453.16687 -0.0028480589 -0.0030075161 -0.00078820844 -0.0047484522 -453.16687 0 Loop time of 0.702971 on 1 procs for 646 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 = -453.166587759 -453.166867116 -453.166867116 Force two-norm initial, final = 0.0966328 6.03989e-06 Force max component initial, final = 0.0515551 5.04513e-06 Final line search alpha, max atom move = 1 5.04513e-06 Iterations, force evaluations = 646 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55378 | 0.55378 | 0.55378 | 0.0 | 78.78 Neigh | 0.051014 | 0.051014 | 0.051014 | 0.0 | 7.26 Comm | 0.021852 | 0.021852 | 0.021852 | 0.0 | 3.11 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.11 Other | | 0.07543 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 114 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680310 -453.11404 -453.11404 -7.3216325 -54.902247 27.276498 5.6608513 -453.11404 0 680400 -453.11472 -453.11472 13.325019 15.913992 -8.2874664 32.348531 -453.11472 0 680500 -453.11473 -453.11473 -0.79774415 0.13958453 0.4839984 -3.0168154 -453.11473 0 680600 -453.11473 -453.11473 -0.25326751 0.10596976 0.16131724 -1.0270895 -453.11473 0 680700 -453.11473 -453.11473 1.5255479 1.8963975 -0.9059456 3.5861917 -453.11473 0 680800 -453.11473 -453.11473 -0.28179784 -0.0071077318 -0.013169978 -0.8251158 -453.11473 0 680900 -453.11474 -453.11474 -3.2351431 -4.9061983 -5.0785318 0.2793008 -453.11474 0 681000 -453.11474 -453.11474 -0.0054935688 0.001568833 -0.0090902479 -0.0089592915 -453.11474 0 681043 -453.11474 -453.11474 -1.5289521e-05 0.00021154846 -0.00020870265 -4.8714372e-05 -453.11474 0 Loop time of 0.796561 on 1 procs for 733 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 = -453.114035623 -453.114736335 -453.114736335 Force two-norm initial, final = 0.135358 8.40595e-07 Force max component initial, final = 0.0583322 2.24778e-07 Final line search alpha, max atom move = 1 2.24778e-07 Iterations, force evaluations = 733 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61871 | 0.61871 | 0.61871 | 0.0 | 77.67 Neigh | 0.06297 | 0.06297 | 0.06297 | 0.0 | 7.91 Comm | 0.02542 | 0.02542 | 0.02542 | 0.0 | 3.19 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.11 Other | | 0.08845 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681043 -453.0434 -453.0434 81.4641 -89.926919 23.374799 310.94442 -453.0434 0 681100 -453.04468 -453.04468 -27.715181 -29.064848 -31.11814 -22.962557 -453.04468 0 681200 -453.04472 -453.04472 -1.2347669 -2.5700004 -0.14913763 -0.98516271 -453.04472 0 681300 -453.04472 -453.04472 -1.937209 -1.5862647 -2.044866 -2.1804963 -453.04472 0 681400 -453.04472 -453.04472 -0.10234288 -0.3424387 -0.095670064 0.13108013 -453.04472 0 681500 -453.04472 -453.04472 -0.67803781 0.24897097 -1.5478253 -0.73525909 -453.04472 0 681600 -453.04472 -453.04472 0.044480329 0.048154412 0.039966652 0.045319923 -453.04472 0 681700 -453.04472 -453.04472 -0.00017225674 -0.0004229971 -0.00059846458 0.00050469146 -453.04472 0 681739 -453.04472 -453.04472 0.0016250085 0.0024444289 0.001100005 0.0013305916 -453.04472 0 Loop time of 0.692596 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.043398856 -453.044723911 -453.044723911 Force two-norm initial, final = 0.37712 3.37237e-06 Force max component initial, final = 0.330371 2.59773e-06 Final line search alpha, max atom move = 1 2.59773e-06 Iterations, force evaluations = 696 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51868 | 0.51868 | 0.51868 | 0.0 | 74.89 Neigh | 0.076797 | 0.076797 | 0.076797 | 0.0 | 11.09 Comm | 0.025795 | 0.025795 | 0.025795 | 0.0 | 3.72 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.12 Other | | 0.07037 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 160 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681739 -452.96757 -452.96757 10.20392 -221.53309 -147.15928 399.30413 -452.96757 0 681800 -452.96888 -452.96888 -49.577248 -33.940925 -41.362891 -73.427928 -452.96888 0 681900 -452.96894 -452.96894 -0.27329361 -2.4498569 -1.9062247 3.5362008 -452.96894 0 682000 -452.96895 -452.96895 0.41408794 0.44328376 0.44265239 0.35632767 -452.96895 0 682100 -452.96895 -452.96895 0.0085571802 -0.010447398 0.029062325 0.0070566138 -452.96895 0 682200 -452.96895 -452.96895 0.0062546896 0.020803651 -0.0046191624 0.0025795806 -452.96895 0 682300 -452.96895 -452.96895 -3.0866057e-05 -4.5070725e-05 8.5268386e-05 -0.00013279583 -452.96895 0 682400 -452.96895 -452.96895 -1.2477395e-07 8.7720851e-07 8.1019779e-07 -2.0617281e-06 -452.96895 0 682500 -452.96895 -452.96895 -9.3811092e-08 -1.192306e-06 -6.9474477e-07 1.6056175e-06 -452.96895 0 682600 -452.96895 -452.96895 -1.236976e-08 -3.0998774e-08 -3.7027036e-08 3.0916529e-08 -452.96895 0 682670 -452.96895 -452.96895 1.4787396e-08 1.9035552e-08 2.477897e-08 5.4766583e-10 -452.96895 0 Loop time of 0.841832 on 1 procs for 931 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 = -452.967570817 -452.968947627 -452.968947627 Force two-norm initial, final = 0.531479 3.76668e-11 Force max component initial, final = 0.424281 2.63322e-11 Final line search alpha, max atom move = 1 2.63322e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63896 | 0.63896 | 0.63896 | 0.0 | 75.90 Neigh | 0.079539 | 0.079539 | 0.079539 | 0.0 | 9.45 Comm | 0.02874 | 0.02874 | 0.02874 | 0.0 | 3.41 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.12 Other | | 0.09343 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 184 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682670 -452.92697 -452.92697 259.98253 224.91231 133.49097 421.54431 -452.92697 0 682700 -452.92789 -452.92789 17.178501 20.220569 23.351464 7.9634685 -452.92789 0 682800 -452.92802 -452.92802 3.5195279 10.321368 -2.1873066 2.4245226 -452.92802 0 682900 -452.92802 -452.92802 -2.487807 -1.281745 -0.66389531 -5.5177806 -452.92802 0 683000 -452.92803 -452.92803 0.21981224 -0.075887504 0.14269527 0.59262894 -452.92803 0 683100 -452.92803 -452.92803 -0.25613219 -0.23580296 -0.17525571 -0.3573379 -452.92803 0 683200 -452.92803 -452.92803 0.11829118 0.10109701 0.13102044 0.12275608 -452.92803 0 683279 -452.92803 -452.92803 -0.023492274 0.023239548 -0.02114523 -0.072571139 -452.92803 0 Loop time of 0.530572 on 1 procs for 609 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 = -452.926971205 -452.928026732 -452.928026732 Force two-norm initial, final = 0.541317 9.04883e-05 Force max component initial, final = 0.447925 7.71113e-05 Final line search alpha, max atom move = 1 7.71113e-05 Iterations, force evaluations = 609 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39109 | 0.39109 | 0.39109 | 0.0 | 73.71 Neigh | 0.06993 | 0.06993 | 0.06993 | 0.0 | 13.18 Comm | 0.019694 | 0.019694 | 0.019694 | 0.0 | 3.71 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.12 Other | | 0.04913 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 176 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683279 -452.84511 -452.84511 153.05979 -73.324728 -67.743076 600.24719 -452.84511 0 683300 -452.84713 -452.84713 -19.783291 -10.344086 -1.5536829 -47.452103 -452.84713 0 683400 -452.84739 -452.84739 -18.379612 -14.802137 -21.742863 -18.593838 -452.84739 0 683500 -452.84741 -452.84741 0.70369893 1.2253805 1.3240607 -0.43834437 -452.84741 0 683600 -452.84742 -452.84742 -0.44653993 -1.2492705 1.3120366 -1.4023859 -452.84742 0 683700 -452.84742 -452.84742 -0.052734702 0.11099566 0.10190581 -0.37110558 -452.84742 0 683800 -452.84742 -452.84742 -0.24921588 0.60117554 -0.65074292 -0.69808026 -452.84742 0 683900 -452.84742 -452.84742 -0.27412764 -0.41031207 -0.047240268 -0.3648306 -452.84742 0 683975 -452.84742 -452.84742 0.013622556 0.0020890687 0.021034094 0.017744504 -452.84742 0 Loop time of 0.691303 on 1 procs for 696 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 = -452.845106112 -452.847416137 -452.847416137 Force two-norm initial, final = 0.673121 3.56297e-05 Force max component initial, final = 0.63791 2.23593e-05 Final line search alpha, max atom move = 1 2.23593e-05 Iterations, force evaluations = 696 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47262 | 0.47262 | 0.47262 | 0.0 | 68.37 Neigh | 0.10884 | 0.10884 | 0.10884 | 0.0 | 15.74 Comm | 0.03595 | 0.03595 | 0.03595 | 0.0 | 5.20 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.10 Other | | 0.07303 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3847 ave 3847 max 3847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 211 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683975 -452.77444 -452.77444 475.25205 421.14848 182.70491 821.90276 -452.77444 0 684000 -452.77801 -452.77801 56.792285 38.855003 -48.666769 180.18862 -452.77801 0 684100 -452.77837 -452.77837 64.476101 52.830212 48.881976 91.716114 -452.77837 0 684200 -452.77842 -452.77842 -9.0259572 -19.520468 -5.5654721 -1.9919315 -452.77842 0 684300 -452.77845 -452.77845 0.97289774 1.232341 1.6773491 0.0090030878 -452.77845 0 684400 -452.77846 -452.77846 -0.27168128 0.13677121 -1.4058453 0.45403028 -452.77846 0 684500 -452.77846 -452.77846 0.27979305 1.9922322 -0.67845576 -0.47439726 -452.77846 0 684600 -452.77846 -452.77846 0.20535314 0.41458147 -0.018855189 0.22033314 -452.77846 0 684638 -452.77846 -452.77846 0.015116746 0.0076688244 0.022199693 0.015481722 -452.77846 0 Loop time of 0.644301 on 1 procs for 663 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 = -452.774437058 -452.778457862 -452.778457862 Force two-norm initial, final = 1.0283 3.53615e-05 Force max component initial, final = 0.873574 2.36057e-05 Final line search alpha, max atom move = 1 2.36057e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44373 | 0.44373 | 0.44373 | 0.0 | 68.87 Neigh | 0.12163 | 0.12163 | 0.12163 | 0.0 | 18.88 Comm | 0.024419 | 0.024419 | 0.024419 | 0.0 | 3.79 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.10 Other | | 0.05372 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3830 ave 3830 max 3830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 286 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684638 -452.72075 -452.72075 313.4275 56.841748 128.71327 754.72749 -452.72075 0 684700 -452.7236 -452.7236 -101.31279 -93.636764 -89.35917 -120.94244 -452.7236 0 684800 -452.72388 -452.72388 1.6924238 5.5252528 2.1406163 -2.5885976 -452.72388 0 684900 -452.7239 -452.7239 0.61540838 -0.50565736 -1.2685185 3.620401 -452.7239 0 685000 -452.72391 -452.72391 7.2358505 6.0193779 6.7311577 8.957016 -452.72391 0 685100 -452.72391 -452.72391 5.0332674 5.4831602 9.8506804 -0.23403844 -452.72391 0 685200 -452.72391 -452.72391 -0.032480784 0.060145501 0.065218722 -0.22280657 -452.72391 0 685300 -452.72391 -452.72391 -0.0022057222 0.018806799 -0.05226963 0.026845664 -452.72391 0 685400 -452.72391 -452.72391 0.0076521894 0.0070280905 0.0037746959 0.012153782 -452.72391 0 685500 -452.72391 -452.72391 0.00013418303 0.00015956477 7.3332474e-05 0.00016965185 -452.72391 0 685600 -452.72391 -452.72391 3.3336176e-05 -9.2600882e-07 6.0772108e-05 4.0162428e-05 -452.72391 0 685652 -452.72391 -452.72391 2.3463822e-05 4.2975057e-05 -1.5095014e-05 4.2511424e-05 -452.72391 0 Loop time of 0.958959 on 1 procs for 1014 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 = -452.720748343 -452.723909884 -452.723909884 Force two-norm initial, final = 0.836858 6.96535e-08 Force max component initial, final = 0.8024 4.57119e-08 Final line search alpha, max atom move = 1 4.57119e-08 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71684 | 0.71684 | 0.71684 | 0.0 | 74.75 Neigh | 0.12596 | 0.12596 | 0.12596 | 0.0 | 13.14 Comm | 0.03362 | 0.03362 | 0.03362 | 0.0 | 3.51 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.10 Other | | 0.08142 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 303 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685652 -452.67742 -452.67742 377.47615 57.874231 174.70844 899.84578 -452.67742 0 685700 -452.67922 -452.67922 -72.187251 -95.41061 -48.838022 -72.31312 -452.67922 0 685800 -452.67942 -452.67942 -19.008618 2.5388532 -17.24296 -42.321748 -452.67942 0 685900 -452.67943 -452.67943 -1.2579311 -0.47745501 -1.3015152 -1.9948231 -452.67943 0 686000 -452.67943 -452.67943 0.56919077 0.41394837 1.1382445 0.15537944 -452.67943 0 686100 -452.67944 -452.67944 2.6253239 2.5023367 2.6816982 2.6919368 -452.67944 0 686200 -452.67944 -452.67944 -0.83690111 -1.442977 -0.39022023 -0.6775061 -452.67944 0 686300 -452.67944 -452.67944 0.08578085 0.19606591 0.047605782 0.013670862 -452.67944 0 686400 -452.67944 -452.67944 0.026128542 0.0058199649 0.033235045 0.039330616 -452.67944 0 686451 -452.67944 -452.67944 -0.078150812 -0.14718329 -0.05946109 -0.027808055 -452.67944 0 Loop time of 0.667333 on 1 procs for 799 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 = -452.677424651 -452.679442831 -452.679442831 Force two-norm initial, final = 0.992447 0.000173623 Force max component initial, final = 0.956939 0.000156566 Final line search alpha, max atom move = 1 0.000156566 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48358 | 0.48358 | 0.48358 | 0.0 | 72.46 Neigh | 0.099734 | 0.099734 | 0.099734 | 0.0 | 14.95 Comm | 0.025069 | 0.025069 | 0.025069 | 0.0 | 3.76 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.11 Other | | 0.05808 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 260 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686451 -452.64148 -452.64148 283.13119 64.977141 124.80897 659.60746 -452.64148 0 686500 -452.6437 -452.6437 -1.5280959 7.7336569 8.6034794 -20.921424 -452.6437 0 686600 -452.64412 -452.64412 2.3162113 -22.635202 -22.42243 52.006266 -452.64412 0 686700 -452.64419 -452.64419 -4.5698917 -0.42065886 -0.040416823 -13.248599 -452.64419 0 686800 -452.64421 -452.64421 0.55609923 0.22833109 0.20628885 1.2336777 -452.64421 0 686900 -452.64421 -452.64421 -1.5852164 -2.1186713 -1.8026458 -0.83433203 -452.64421 0 687000 -452.64421 -452.64421 0.11664135 0.088866471 0.12536545 0.13569213 -452.64421 0 687100 -452.64421 -452.64421 0.022622391 0.053126775 0.0255932 -0.010852802 -452.64421 0 687200 -452.64421 -452.64421 0.016138216 0.015865205 0.016427874 0.01612157 -452.64421 0 Loop time of 0.737621 on 1 procs for 749 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.641484102 -452.644212381 -452.644212381 Force two-norm initial, final = 0.729869 2.98222e-05 Force max component initial, final = 0.70157 1.74786e-05 Final line search alpha, max atom move = 1 1.74786e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52 | 0.52 | 0.52 | 0.0 | 70.50 Neigh | 0.13022 | 0.13022 | 0.13022 | 0.0 | 17.65 Comm | 0.027409 | 0.027409 | 0.027409 | 0.0 | 3.72 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.10 Other | | 0.05915 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3837 ave 3837 max 3837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 318 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687200 -452.6168 -452.6168 40.415606 119.18094 -14.794382 16.860258 -452.6168 0 687300 -452.6171 -452.6171 0.65697284 -0.94633544 -1.3190788 4.2363328 -452.6171 0 687400 -452.61711 -452.61711 1.8092601 3.3953872 4.1131684 -2.0807754 -452.61711 0 687500 -452.61711 -452.61711 0.26055463 -0.37321568 0.41843332 0.73644626 -452.61711 0 687600 -452.61711 -452.61711 1.3329849 1.1450116 2.3878636 0.46607947 -452.61711 0 687700 -452.61711 -452.61711 0.20745526 0.24717137 0.15877166 0.21642276 -452.61711 0 687800 -452.61711 -452.61711 0.0026726754 0.0023684926 0.0033637846 0.002285749 -452.61711 0 687824 -452.61711 -452.61711 0.00058416091 0.00063018185 0.00034246003 0.00077984085 -452.61711 0 Loop time of 0.565348 on 1 procs for 624 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 = -452.616800457 -452.617114737 -452.617114737 Force two-norm initial, final = 0.146224 1.16783e-06 Force max component initial, final = 0.126793 8.29699e-07 Final line search alpha, max atom move = 1 8.29699e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42 | 0.42 | 0.42 | 0.0 | 74.29 Neigh | 0.061094 | 0.061094 | 0.061094 | 0.0 | 10.81 Comm | 0.018173 | 0.018173 | 0.018173 | 0.0 | 3.21 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.10 Other | | 0.06537 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3838 ave 3838 max 3838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 122 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 : 687824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687824 -452.60345 -452.60345 349.98066 698.83445 29.014962 322.09256 -452.60345 0 687900 -452.60424 -452.60424 0.15363052 -2.6656259 -3.4283911 6.5549086 -452.60424 0 688000 -452.60427 -452.60427 -0.056750744 -0.18500136 -0.24848737 0.2632365 -452.60427 0 688100 -452.60427 -452.60427 0.12693113 0.087581891 0.03311437 0.26009712 -452.60427 0 688200 -452.60427 -452.60427 0.0043537233 -0.016072507 -0.019595333 0.04872901 -452.60427 0 688300 -452.60427 -452.60427 -0.10148349 -0.20942974 -0.0014549748 -0.093565768 -452.60427 0 688400 -452.60427 -452.60427 -0.024182195 0.00096933495 -0.039856313 -0.033659605 -452.60427 0 688500 -452.60427 -452.60427 -0.0017528039 0.0020351116 -0.0043692615 -0.0029242616 -452.60427 0 688600 -452.60427 -452.60427 -7.3340312e-06 -8.2961693e-06 9.9485232e-06 -2.3654448e-05 -452.60427 0 688700 -452.60427 -452.60427 6.5791733e-08 4.4194673e-06 -1.0854515e-06 -3.1366407e-06 -452.60427 0 688800 -452.60427 -452.60427 8.8230971e-08 8.912773e-08 1.0602517e-07 6.9540016e-08 -452.60427 0 688900 -452.60427 -452.60427 4.902026e-08 8.0051685e-08 -2.9418941e-08 9.6428035e-08 -452.60427 0 688942 -452.60427 -452.60427 -8.0417105e-09 1.7300398e-08 -2.1069636e-08 -2.0355894e-08 -452.60427 0 Loop time of 0.858958 on 1 procs for 1118 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 = -452.603446717 -452.604274995 -452.604274995 Force two-norm initial, final = 0.824771 3.63448e-11 Force max component initial, final = 0.743489 2.24277e-11 Final line search alpha, max atom move = 1 2.24277e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69808 | 0.69808 | 0.69808 | 0.0 | 81.27 Neigh | 0.047874 | 0.047874 | 0.047874 | 0.0 | 5.57 Comm | 0.028759 | 0.028759 | 0.028759 | 0.0 | 3.35 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.03 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.12 Other | | 0.08301 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 122 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 : 688942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688942 -452.60465 -452.60465 -0.27790236 -8.3159034 -3.463656 10.945852 -452.60465 0 689000 -452.60466 -452.60466 0.14038166 0.41637681 0.030872387 -0.026104225 -452.60466 0 689100 -452.60466 -452.60466 0.090076677 -0.075741484 0.27235646 0.073615056 -452.60466 0 689200 -452.60466 -452.60466 -0.11602207 -0.067080562 -0.27409844 -0.0068871958 -452.60466 0 689300 -452.60466 -452.60466 -0.0069965936 -0.0050774438 -0.0059990774 -0.0099132596 -452.60466 0 689344 -452.60466 -452.60466 0.00020849044 -0.00024690009 0.00082465967 4.7711731e-05 -452.60466 0 Loop time of 0.30447 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 = -452.604654742 -452.604655687 -452.604655687 Force two-norm initial, final = 0.015494 2.60942e-06 Force max component initial, final = 0.0116477 8.77539e-07 Final line search alpha, max atom move = 1 8.77539e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26196 | 0.26196 | 0.26196 | 0.0 | 86.04 Neigh | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.23 Comm | 0.0096424 | 0.0096424 | 0.0096424 | 0.0 | 3.17 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.13 Other | | 0.03171 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689344 -452.61237 -452.61237 -315.43514 -631.24966 -39.385546 -275.67021 -452.61237 0 689400 -452.61297 -452.61297 -4.8325113 -3.6129454 -1.1721165 -9.7124719 -452.61297 0 689500 -452.61299 -452.61299 -0.36102734 -1.0920197 -1.1451137 1.1540513 -452.61299 0 689600 -452.61299 -452.61299 -0.07033605 -0.30026958 -0.26497992 0.35424135 -452.61299 0 689700 -452.61299 -452.61299 -1.1372457 -1.2156257 0.28563468 -2.481746 -452.61299 0 689800 -452.61299 -452.61299 0.007019549 0.048838118 -0.096537309 0.068757838 -452.61299 0 689900 -452.61299 -452.61299 0.00063829664 0.0024294538 -0.001496647 0.00098208307 -452.61299 0 689925 -452.61299 -452.61299 -1.3510715e-05 -0.00066184525 0.00080120428 -0.00017989118 -452.61299 0 Loop time of 0.468333 on 1 procs for 581 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 = -452.612368404 -452.612992087 -452.612992087 Force two-norm initial, final = 0.739095 1.38702e-06 Force max component initial, final = 0.671725 8.52216e-07 Final line search alpha, max atom move = 1 8.52216e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36075 | 0.36075 | 0.36075 | 0.0 | 77.03 Neigh | 0.04811 | 0.04811 | 0.04811 | 0.0 | 10.27 Comm | 0.016481 | 0.016481 | 0.016481 | 0.0 | 3.52 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.11 Other | | 0.04239 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3838 ave 3838 max 3838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 124 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689925 -452.63801 -452.63801 -166.73625 -190.02014 -50.584723 -259.60389 -452.63801 0 690000 -452.63841 -452.63841 -1.3499883 -1.4509164 0.069720117 -2.6687686 -452.63841 0 690100 -452.63841 -452.63841 -0.36306242 -4.355748 5.4299349 -2.1633741 -452.63841 0 690200 -452.63841 -452.63841 -1.0901291 0.96267894 -1.3144941 -2.9185721 -452.63841 0 690300 -452.63842 -452.63842 0.19035489 0.27994902 0.018697868 0.27241777 -452.63842 0 690400 -452.63842 -452.63842 0.79111664 1.0675634 0.50476123 0.80102534 -452.63842 0 690500 -452.63842 -452.63842 -0.0016267131 -0.0075768566 -0.010128366 0.012825083 -452.63842 0 690589 -452.63842 -452.63842 5.1253903e-05 1.1406343e-05 0.0025207189 -0.0023783636 -452.63842 0 Loop time of 0.551559 on 1 procs for 664 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 = -452.638010637 -452.638415383 -452.638415383 Force two-norm initial, final = 0.3551 4.50582e-06 Force max component initial, final = 0.276202 2.68142e-06 Final line search alpha, max atom move = 1 2.68142e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42651 | 0.42651 | 0.42651 | 0.0 | 77.33 Neigh | 0.039408 | 0.039408 | 0.039408 | 0.0 | 7.14 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 3.45 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.11 Other | | 0.06593 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 96 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 : 690589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690589 -452.67179 -452.67179 -141.41252 -35.166824 -69.57891 -319.49182 -452.67179 0 690600 -452.6722 -452.6722 -45.89234 -51.657959 -52.505511 -33.513549 -452.6722 0 690700 -452.67237 -452.67237 18.117588 16.533031 14.987302 22.83243 -452.67237 0 690800 -452.67238 -452.67238 -0.25145781 -0.20550537 -0.12255855 -0.42630952 -452.67238 0 690900 -452.67238 -452.67238 -1.221953 -1.6033808 -1.4031086 -0.6593698 -452.67238 0 691000 -452.67238 -452.67238 0.082418846 0.14573198 0.043703447 0.057821109 -452.67238 0 691091 -452.67238 -452.67238 1.531952e-05 -0.00021862765 -0.0013149697 0.0015795559 -452.67238 0 Loop time of 0.463166 on 1 procs for 502 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.671788692 -452.672384118 -452.672384118 Force two-norm initial, final = 0.362326 3.90692e-06 Force max component initial, final = 0.339886 1.68049e-06 Final line search alpha, max atom move = 1 1.68049e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33021 | 0.33021 | 0.33021 | 0.0 | 71.29 Neigh | 0.075351 | 0.075351 | 0.075351 | 0.0 | 16.27 Comm | 0.017208 | 0.017208 | 0.017208 | 0.0 | 3.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.11 Other | | 0.03978 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 174 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691091 -452.71197 -452.71197 -171.95196 -20.489064 -86.268431 -409.09837 -452.71197 0 691100 -452.71256 -452.71256 174.24226 283.81837 232.91858 5.9898392 -452.71256 0 691200 -452.71293 -452.71293 -15.494947 -17.628781 -18.043888 -10.812172 -452.71293 0 691300 -452.71295 -452.71295 -4.5696669 0.92681232 -6.8031419 -7.8326712 -452.71295 0 691400 -452.71295 -452.71295 0.6797827 0.97792931 0.65270141 0.40871739 -452.71295 0 691500 -452.71295 -452.71295 -0.61313207 -0.30918296 -0.69180131 -0.83841195 -452.71295 0 691600 -452.71295 -452.71295 -0.0038174819 -0.001485814 -0.0055663051 -0.0044003265 -452.71295 0 691700 -452.71295 -452.71295 -0.00030849599 -0.00041932159 -0.00023562487 -0.00027054153 -452.71295 0 691800 -452.71295 -452.71295 -5.5191998e-05 -4.9939433e-05 -5.6619562e-05 -5.9016997e-05 -452.71295 0 691900 -452.71295 -452.71295 6.2228087e-08 1.1062657e-07 7.1265784e-08 4.7919063e-09 -452.71295 0 691977 -452.71295 -452.71295 -4.4660529e-09 6.5397024e-10 -3.5992438e-09 -1.0452885e-08 -452.71295 0 Loop time of 0.88059 on 1 procs for 886 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 = -452.711967198 -452.712948539 -452.712948539 Force two-norm initial, final = 0.461098 1.74805e-11 Force max component initial, final = 0.435175 1.11202e-11 Final line search alpha, max atom move = 1 1.11202e-11 Iterations, force evaluations = 886 1781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63303 | 0.63303 | 0.63303 | 0.0 | 71.89 Neigh | 0.0992 | 0.0992 | 0.0992 | 0.0 | 11.27 Comm | 0.028926 | 0.028926 | 0.028926 | 0.0 | 3.28 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.10 Other | | 0.1184 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 232 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691977 -452.7577 -452.7577 -188.61155 -8.8436185 -82.066234 -474.92481 -452.7577 0 692000 -452.75874 -452.75874 -262.63788 -305.32718 -298.05516 -184.53129 -452.75874 0 692100 -452.75906 -452.75906 -2.1792073 -1.6383773 -1.2032584 -3.6959862 -452.75906 0 692200 -452.75907 -452.75907 -3.6830158 -1.9842453 -7.4626034 -1.6021985 -452.75907 0 692300 -452.75907 -452.75907 -0.43821229 0.25530845 -1.0096626 -0.56028277 -452.75907 0 692400 -452.75907 -452.75907 -0.033804455 0.051944685 -0.063705625 -0.089652427 -452.75907 0 692411 -452.75907 -452.75907 0.056928148 0.085780181 0.0082564068 0.076747855 -452.75907 0 Loop time of 0.439303 on 1 procs for 434 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 = -452.757699985 -452.759067319 -452.759067319 Force two-norm initial, final = 0.531627 0.000142607 Force max component initial, final = 0.505143 9.12179e-05 Final line search alpha, max atom move = 1 9.12179e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30718 | 0.30718 | 0.30718 | 0.0 | 69.93 Neigh | 0.083724 | 0.083724 | 0.083724 | 0.0 | 19.06 Comm | 0.01574 | 0.01574 | 0.01574 | 0.0 | 3.58 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.09 Other | | 0.03216 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 216 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692411 -452.80848 -452.80848 -263.90047 -250.41725 -126.03527 -415.2489 -452.80848 0 692500 -452.81059 -452.81059 -42.874506 -57.270345 -23.927298 -47.425876 -452.81059 0 692600 -452.81068 -452.81068 -2.410436 -1.5958453 -1.1476262 -4.4878366 -452.81068 0 692700 -452.81069 -452.81069 -7.2513968 -6.657055 -5.5592234 -9.5379122 -452.81069 0 692800 -452.81069 -452.81069 1.0849039 0.88905025 0.30772603 2.0579355 -452.81069 0 692900 -452.81069 -452.81069 -0.017042004 -0.054562936 -0.0028084855 0.0062454097 -452.81069 0 693000 -452.81069 -452.81069 -0.30535023 -0.28206791 -0.14287997 -0.49110281 -452.81069 0 693100 -452.81069 -452.81069 -0.57303042 2.159287 -1.150018 -2.7283603 -452.81069 0 693190 -452.81069 -452.81069 -0.1279097 -0.065606475 -0.14356505 -0.17455756 -452.81069 0 Loop time of 0.719211 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.808476513 -452.810693434 -452.810693434 Force two-norm initial, final = 0.560388 0.000250802 Force max component initial, final = 0.441617 0.000185646 Final line search alpha, max atom move = 1 0.000185646 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51232 | 0.51232 | 0.51232 | 0.0 | 71.23 Neigh | 0.11744 | 0.11744 | 0.11744 | 0.0 | 16.33 Comm | 0.026732 | 0.026732 | 0.026732 | 0.0 | 3.72 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.10 Other | | 0.06184 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3845 ave 3845 max 3845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 294 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693190 -452.87936 -452.87936 -455.58147 -208.69045 57.553069 -1215.607 -452.87936 0 693200 -452.88315 -452.88315 60.613065 -45.200586 -82.674666 309.71445 -452.88315 0 693300 -452.88609 -452.88609 -18.741663 -30.93032 -14.389105 -10.905563 -452.88609 0 693400 -452.88648 -452.88648 -5.5859725 -7.7325178 -8.7935428 -0.23185687 -452.88648 0 693500 -452.88652 -452.88652 -0.082645694 -0.31708171 -1.1309188 1.2000634 -452.88652 0 693600 -452.88652 -452.88652 -0.75934729 -1.2465288 -0.82674827 -0.20476476 -452.88652 0 693700 -452.88653 -452.88653 -0.24658459 0.53900673 1.0116533 -2.2904138 -452.88653 0 693800 -452.88653 -452.88653 0.0048929491 0.01217542 -0.001134027 0.0036374542 -452.88653 0 693900 -452.88653 -452.88653 2.256e-06 -2.2041975e-05 2.7293197e-05 1.5167781e-06 -452.88653 0 694000 -452.88653 -452.88653 -1.7334786e-05 2.3836545e-05 1.6895209e-05 -9.2736111e-05 -452.88653 0 694041 -452.88653 -452.88653 2.3573592e-07 6.6641871e-06 -2.6677097e-06 -3.2892696e-06 -452.88653 0 Loop time of 0.949275 on 1 procs for 851 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.879362792 -452.886526682 -452.886526682 Force two-norm initial, final = 1.33231 8.58677e-09 Force max component initial, final = 1.29251 7.08247e-09 Final line search alpha, max atom move = 1 7.08247e-09 Iterations, force evaluations = 851 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6638 | 0.6638 | 0.6638 | 0.0 | 69.93 Neigh | 0.16045 | 0.16045 | 0.16045 | 0.0 | 16.90 Comm | 0.030171 | 0.030171 | 0.030171 | 0.0 | 3.18 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.09 Other | | 0.09381 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 341 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694041 -452.97497 -452.97497 -198.67303 90.197696 63.857838 -750.07463 -452.97497 0 694100 -452.97782 -452.97782 -33.021462 -31.523595 -30.699672 -36.84112 -452.97782 0 694200 -452.97807 -452.97807 -9.9681622 -3.0797755 -19.779179 -7.0455315 -452.97807 0 694300 -452.97809 -452.97809 0.09258301 2.4037891 4.3144847 -6.4405248 -452.97809 0 694400 -452.97809 -452.97809 0.55480743 0.91636948 1.0075744 -0.25952161 -452.97809 0 694500 -452.97809 -452.97809 0.10173618 0.22989872 0.410374 -0.33506419 -452.97809 0 694590 -452.97809 -452.97809 0.045384421 -0.027409499 0.09239411 0.07116865 -452.97809 0 Loop time of 0.538636 on 1 procs for 549 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 = -452.974967333 -452.978088643 -452.978088643 Force two-norm initial, final = 0.827976 0.000139322 Force max component initial, final = 0.797218 9.81698e-05 Final line search alpha, max atom move = 1 9.81698e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35104 | 0.35104 | 0.35104 | 0.0 | 65.17 Neigh | 0.12263 | 0.12263 | 0.12263 | 0.0 | 22.77 Comm | 0.021494 | 0.021494 | 0.021494 | 0.0 | 3.99 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.10 Other | | 0.04287 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 303 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694590 -453.06389 -453.06389 -241.17766 4.5273138 -152.58906 -575.47123 -453.06389 0 694600 -453.06534 -453.06534 58.201385 6.2777681 3.3225145 165.00387 -453.06534 0 694700 -453.06642 -453.06642 4.9944312 -2.4566671 -3.4609475 20.900908 -453.06642 0 694800 -453.06646 -453.06646 8.0813538 0.73801916 3.3549197 20.151123 -453.06646 0 694900 -453.06646 -453.06646 -1.8829014 0.17948683 -2.2198121 -3.6083789 -453.06646 0 695000 -453.06646 -453.06646 0.16461144 0.12924842 0.17523583 0.18935008 -453.06646 0 695100 -453.06646 -453.06646 -0.058391069 -0.027115422 0.029398852 -0.17745664 -453.06646 0 695200 -453.06646 -453.06646 -0.0022455189 -4.7409282e-05 -0.002118749 -0.0045703984 -453.06646 0 695300 -453.06646 -453.06646 -3.6161362e-05 1.0769792e-05 -6.6642933e-05 -5.2610944e-05 -453.06646 0 695400 -453.06646 -453.06646 7.1382152e-08 -1.9530589e-08 1.8127503e-07 5.2402012e-08 -453.06646 0 695479 -453.06646 -453.06646 -1.4176512e-09 -2.307253e-11 -2.8839813e-09 -1.3458997e-09 -453.06646 0 Loop time of 0.901008 on 1 procs for 889 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 = -453.06389471 -453.066460959 -453.066460959 Force two-norm initial, final = 0.661374 1.59787e-11 Force max component initial, final = 0.611546 4.07522e-12 Final line search alpha, max atom move = 1 4.07522e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67368 | 0.67368 | 0.67368 | 0.0 | 74.77 Neigh | 0.11365 | 0.11365 | 0.11365 | 0.0 | 12.61 Comm | 0.028878 | 0.028878 | 0.028878 | 0.0 | 3.21 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.10 Other | | 0.08374 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 280 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695479 -453.14102 -453.14102 -85.071022 98.834946 -96.285494 -257.76252 -453.14102 0 695500 -453.14211 -453.14211 39.807607 8.7829472 5.2040113 105.43586 -453.14211 0 695600 -453.14231 -453.14231 -1.2453716 -1.861457 4.4813034 -6.3559613 -453.14231 0 695700 -453.14232 -453.14232 0.15139099 0.23745143 0.25265732 -0.035935771 -453.14232 0 695800 -453.14232 -453.14232 -0.22663313 -0.27914503 -0.22778454 -0.17296981 -453.14232 0 695900 -453.14232 -453.14232 -0.62348063 -1.2056053 -0.50896716 -0.15586945 -453.14232 0 696000 -453.14232 -453.14232 -0.048653194 -0.071610086 -0.055925034 -0.018424462 -453.14232 0 696100 -453.14232 -453.14232 -0.0090244142 -0.012204955 0.0051492962 -0.020017584 -453.14232 0 696200 -453.14232 -453.14232 -0.0014704211 0.0018509377 0.0014110661 -0.0076732669 -453.14232 0 696240 -453.14232 -453.14232 -0.0034472391 -0.0045251199 -0.002540469 -0.0032761286 -453.14232 0 Loop time of 0.744664 on 1 procs for 761 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 = -453.141019922 -453.142319676 -453.142319676 Force two-norm initial, final = 0.344979 7.36656e-06 Force max component initial, final = 0.273879 4.80678e-06 Final line search alpha, max atom move = 1 4.80678e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56426 | 0.56426 | 0.56426 | 0.0 | 75.77 Neigh | 0.084994 | 0.084994 | 0.084994 | 0.0 | 11.41 Comm | 0.035986 | 0.035986 | 0.035986 | 0.0 | 4.83 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.10 Other | | 0.05853 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 224 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696240 -453.2024 -453.2024 217.51641 262.21867 32.501306 357.82925 -453.2024 0 696300 -453.203 -453.203 -52.780066 -69.117639 -69.471286 -19.751273 -453.203 0 696400 -453.20312 -453.20312 4.9990799 1.799946 2.3987239 10.79857 -453.20312 0 696500 -453.20312 -453.20312 8.158038 9.1318546 11.380071 3.962188 -453.20312 0 696600 -453.20313 -453.20313 -0.71088554 4.1867694 -4.8013293 -1.5180968 -453.20313 0 696700 -453.20313 -453.20313 0.062192402 0.60767864 0.64126375 -1.0623652 -453.20313 0 696800 -453.20313 -453.20313 0.33718613 0.11756715 0.0016052998 0.89238594 -453.20313 0 696900 -453.20313 -453.20313 -0.5020035 -0.27773523 -0.4270876 -0.80118768 -453.20313 0 697000 -453.20313 -453.20313 -1.0618822 -0.72576585 -0.67813952 -1.7817411 -453.20313 0 697100 -453.20313 -453.20313 -0.46269585 -0.12997959 -0.26317792 -0.99493005 -453.20313 0 697200 -453.20313 -453.20313 -0.074029704 -0.0029762232 0.14647878 -0.36559167 -453.20313 0 697300 -453.20313 -453.20313 -0.022197627 0.038884996 -0.02634556 -0.079132315 -453.20313 0 697400 -453.20313 -453.20313 -0.042769767 -0.039400278 -0.019466431 -0.069442593 -453.20313 0 697500 -453.20313 -453.20313 -0.025410787 -0.02100332 -0.02577953 -0.029449512 -453.20313 0 697600 -453.20313 -453.20313 -0.01580261 -0.020455512 -0.021732093 -0.0052202233 -453.20313 0 697700 -453.20313 -453.20313 -0.0014719828 -0.030065415 -0.069655422 0.095304889 -453.20313 0 697800 -453.20313 -453.20313 -0.0084485662 -0.014247466 -0.0026710101 -0.0084272223 -453.20313 0 697900 -453.20313 -453.20313 -1.6926435e-05 -4.2070721e-05 -1.1880153e-05 3.1715691e-06 -453.20313 0 698000 -453.20313 -453.20313 -3.4366395e-08 -2.9412295e-06 4.4502721e-06 -1.6121418e-06 -453.20313 0 698100 -453.20313 -453.20313 -1.3996071e-08 2.0592239e-08 1.2045577e-08 -7.4626029e-08 -453.20313 0 698200 -453.20313 -453.20313 1.5989684e-08 1.2889265e-08 -1.8293463e-08 5.3373248e-08 -453.20313 0 698207 -453.20313 -453.20313 4.6042697e-09 1.592029e-09 -7.0009852e-09 1.9221765e-08 -453.20313 0 Loop time of 1.63623 on 1 procs for 1967 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 = -453.20239691 -453.203134088 -453.203134088 Force two-norm initial, final = 0.48172 2.52608e-11 Force max component initial, final = 0.380173 2.04195e-11 Final line search alpha, max atom move = 1 2.04195e-11 Iterations, force evaluations = 1967 3947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3055 | 1.3055 | 1.3055 | 0.0 | 79.79 Neigh | 0.11635 | 0.11635 | 0.11635 | 0.0 | 7.11 Comm | 0.057001 | 0.057001 | 0.057001 | 0.0 | 3.48 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.03 Modify | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 0.12 Other | | 0.155 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 296 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698207 -453.24354 -453.24354 -283.21976 -126.14892 -27.638061 -695.87231 -453.24354 0 698300 -453.24545 -453.24545 18.983766 27.11254 8.6435137 21.195243 -453.24545 0 698400 -453.24555 -453.24555 0.83071454 -3.8037503 -5.250931 11.546825 -453.24555 0 698500 -453.24556 -453.24556 0.96164603 -0.66560348 -1.2409528 4.7914943 -453.24556 0 698600 -453.24556 -453.24556 -0.32533724 -0.059620092 0.0584375 -0.97482911 -453.24556 0 698700 -453.24556 -453.24556 -1.0836616 0.85028704 0.40796713 -4.509239 -453.24556 0 698800 -453.24556 -453.24556 -0.0054954891 -0.012151051 -0.0040896633 -0.00024575349 -453.24556 0 698900 -453.24556 -453.24556 0.00017209965 -0.0015478424 0.003375121 -0.0013109795 -453.24556 0 699000 -453.24556 -453.24556 3.1273615e-07 4.3170209e-07 4.212597e-07 8.5246644e-08 -453.24556 0 699100 -453.24556 -453.24556 2.9741509e-08 2.7854015e-08 3.6082998e-08 2.5287515e-08 -453.24556 0 699173 -453.24556 -453.24556 3.09155e-09 4.9443302e-09 -1.5802546e-09 5.9105743e-09 -453.24556 0 Loop time of 0.950061 on 1 procs for 966 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 = -453.243537228 -453.245563457 -453.245563457 Force two-norm initial, final = 0.764243 9.0823e-12 Force max component initial, final = 0.739439 6.28238e-12 Final line search alpha, max atom move = 1 6.28238e-12 Iterations, force evaluations = 966 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72297 | 0.72297 | 0.72297 | 0.0 | 76.10 Neigh | 0.11881 | 0.11881 | 0.11881 | 0.0 | 12.51 Comm | 0.031435 | 0.031435 | 0.031435 | 0.0 | 3.31 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.10 Other | | 0.07573 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 273 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699173 -453.2597 -453.2597 -383.35694 -360.44492 -397.93751 -391.68841 -453.2597 0 699200 -453.26049 -453.26049 13.585908 1.5065118 20.288716 18.962498 -453.26049 0 699300 -453.26057 -453.26057 -8.0375033 -24.66572 -3.0334081 3.5866179 -453.26057 0 699400 -453.26057 -453.26057 -2.9262781 -2.6885534 -2.5177617 -3.5725193 -453.26057 0 699500 -453.26058 -453.26058 0.20851628 0.832393 0.25610886 -0.462953 -453.26058 0 699600 -453.26058 -453.26058 2.2254812 2.988949 3.1169539 0.57054085 -453.26058 0 699700 -453.26058 -453.26058 -0.0041055601 -0.015334657 -0.0078811638 0.01089914 -453.26058 0 699800 -453.26058 -453.26058 -0.00049483202 -0.0005782217 -0.00055567905 -0.00035059532 -453.26058 0 699900 -453.26058 -453.26058 5.9117299e-06 3.102268e-05 -8.1066043e-06 -5.1808865e-06 -453.26058 0 700000 -453.26058 -453.26058 -8.5294726e-08 -8.0451046e-08 -9.8248767e-08 -7.7184365e-08 -453.26058 0 700100 -453.26058 -453.26058 2.0753024e-08 1.8091987e-08 1.6756354e-08 2.7410731e-08 -453.26058 0 700116 -453.26058 -453.26058 -4.7211321e-09 -1.0235534e-08 -8.4695767e-09 4.5417142e-09 -453.26058 0 Loop time of 0.729721 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 = -453.25969802 -453.260576959 -453.260576959 Force two-norm initial, final = 0.713904 1.62661e-11 Force max component initial, final = 0.422794 1.08727e-11 Final line search alpha, max atom move = 1 1.08727e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57306 | 0.57306 | 0.57306 | 0.0 | 78.53 Neigh | 0.064435 | 0.064435 | 0.064435 | 0.0 | 8.83 Comm | 0.025093 | 0.025093 | 0.025093 | 0.0 | 3.44 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.12 Other | | 0.06606 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 164 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700116 -453.25658 -453.25658 -235.28488 -307.65868 -236.61047 -161.58549 -453.25658 0 700200 -453.25674 -453.25674 7.6162075 -0.5973494 7.4820347 15.963937 -453.25674 0 700300 -453.25675 -453.25675 -1.4422342 -0.8678293 -2.1903727 -1.2685008 -453.25675 0 700400 -453.25675 -453.25675 -1.6618603 -0.98747772 -1.4897502 -2.5083529 -453.25675 0 700500 -453.25675 -453.25675 -1.8016175 -1.5453433 -2.1567915 -1.7027176 -453.25675 0 700600 -453.25675 -453.25675 0.02783642 0.050200727 0.051320383 -0.018011849 -453.25675 0 700700 -453.25675 -453.25675 -0.019581184 -0.062485881 -0.0046937577 0.0084360874 -453.25675 0 700800 -453.25675 -453.25675 -0.00031760662 -0.00083079587 -0.00012193211 -9.1876405e-08 -453.25675 0 700900 -453.25675 -453.25675 2.4605978e-06 5.7713569e-07 7.2178265e-06 -4.1316882e-07 -453.25675 0 701000 -453.25675 -453.25675 1.5097456e-07 -3.1427494e-07 6.0752764e-07 1.5967099e-07 -453.25675 0 701100 -453.25675 -453.25675 -3.2613032e-08 2.7732965e-08 -9.2688873e-08 -3.2883188e-08 -453.25675 0 701199 -453.25675 -453.25675 -1.3682299e-08 -1.4456036e-08 -2.3103399e-08 -3.4874622e-09 -453.25675 0 Loop time of 0.859689 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.256581013 -453.256746189 -453.256746189 Force two-norm initial, final = 0.448241 2.93384e-11 Force max component initial, final = 0.326809 2.45398e-11 Final line search alpha, max atom move = 1 2.45398e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69453 | 0.69453 | 0.69453 | 0.0 | 80.79 Neigh | 0.052279 | 0.052279 | 0.052279 | 0.0 | 6.08 Comm | 0.028978 | 0.028978 | 0.028978 | 0.0 | 3.37 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.12 Other | | 0.0827 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 122 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701199 -453.22901 -453.22901 2.3294135 -168.36713 -8.8275023 184.18287 -453.22901 0 701200 -453.22904 -453.22904 -25.929307 -26.538602 4.8102467 -56.059567 -453.22904 0 701300 -453.22942 -453.22942 7.0079751 13.261018 16.781862 -9.0189545 -453.22942 0 701400 -453.22946 -453.22946 0.39693226 -1.1467516 -0.96151021 3.2990585 -453.22946 0 701500 -453.22946 -453.22946 -4.3756776 -4.5381453 -4.772965 -3.8159225 -453.22946 0 701600 -453.22947 -453.22947 5.9116691 7.0075397 7.3024732 3.4249942 -453.22947 0 701700 -453.22947 -453.22947 0.91095171 0.96641005 0.73236139 1.0340837 -453.22947 0 701800 -453.22948 -453.22948 0.26946781 1.1093909 -0.74866194 0.44767449 -453.22948 0 701900 -453.22948 -453.22948 -0.026109735 -0.046287427 -0.013929912 -0.018111865 -453.22948 0 701907 -453.22948 -453.22948 -0.12124588 -0.14002033 -0.16830292 -0.055414385 -453.22948 0 Loop time of 0.690177 on 1 procs for 708 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.229005812 -453.229476373 -453.229476373 Force two-norm initial, final = 0.269934 0.000240453 Force max component initial, final = 0.195625 0.000178769 Final line search alpha, max atom move = 1 0.000178769 Iterations, force evaluations = 708 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4846 | 0.4846 | 0.4846 | 0.0 | 70.21 Neigh | 0.11897 | 0.11897 | 0.11897 | 0.0 | 17.24 Comm | 0.026745 | 0.026745 | 0.026745 | 0.0 | 3.88 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.10 Other | | 0.05904 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 286 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701907 -453.18639 -453.18639 -249.26879 -207.75886 -115.52707 -424.52045 -453.18639 0 702000 -453.18692 -453.18692 2.5986838 6.9247037 7.8587483 -6.9874005 -453.18692 0 702100 -453.18699 -453.18699 -4.7223771 -5.5691488 -6.4999447 -2.0980379 -453.18699 0 702200 -453.18699 -453.18699 -9.2786366 -10.997204 -9.3552288 -7.4834772 -453.18699 0 702300 -453.18699 -453.18699 0.1391803 0.13908767 0.035135383 0.24331785 -453.18699 0 702400 -453.18699 -453.18699 0.017342079 0.0059440072 0.015213527 0.030868703 -453.18699 0 702500 -453.18699 -453.18699 0.011751035 0.0041449482 0.0026288269 0.028479329 -453.18699 0 702600 -453.18699 -453.18699 0.0083186962 0.011896871 0.0029056846 0.010153533 -453.18699 0 702700 -453.18699 -453.18699 7.7515687e-05 0.00012318987 0.00010489019 4.4669973e-06 -453.18699 0 702763 -453.18699 -453.18699 -1.0679703e-05 -4.3388295e-05 1.5973142e-05 -4.6239575e-06 -453.18699 0 Loop time of 0.732056 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.186393633 -453.18699123 -453.18699123 Force two-norm initial, final = 0.521303 4.97345e-08 Force max component initial, final = 0.450921 4.60784e-08 Final line search alpha, max atom move = 1 4.60784e-08 Iterations, force evaluations = 856 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5614 | 0.5614 | 0.5614 | 0.0 | 76.69 Neigh | 0.077217 | 0.077217 | 0.077217 | 0.0 | 10.55 Comm | 0.02575 | 0.02575 | 0.02575 | 0.0 | 3.52 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.11 Other | | 0.06671 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 196 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 : 702763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702763 -453.13379 -453.13379 1.3963126 -104.87589 23.304179 85.760644 -453.13379 0 702800 -453.13431 -453.13431 -4.7834682 -3.554048 -3.0530677 -7.7432889 -453.13431 0 702900 -453.13431 -453.13431 0.038319196 -0.50935416 -0.6196483 1.24396 -453.13431 0 703000 -453.13431 -453.13431 -0.1648071 0.8119472 -0.26869214 -1.0376764 -453.13431 0 703100 -453.13431 -453.13431 -0.037417052 0.078556566 0.45322561 -0.64403333 -453.13431 0 703200 -453.13431 -453.13431 0.01532532 -0.073935796 0.011829638 0.10808212 -453.13431 0 703300 -453.13431 -453.13431 0.035193959 0.036239963 0.0058323547 0.063509558 -453.13431 0 703400 -453.13431 -453.13431 0.0034406074 0.0027878325 0.0023224674 0.0052115223 -453.13431 0 703500 -453.13431 -453.13431 0.019657469 0.018793479 0.015971656 0.024207271 -453.13431 0 703582 -453.13431 -453.13431 -1.6286279e-05 8.3764329e-05 -0.00020248107 6.9857901e-05 -453.13431 0 Loop time of 0.920064 on 1 procs for 819 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 = -453.133788367 -453.13431412 -453.13431412 Force two-norm initial, final = 0.180778 2.45179e-07 Force max component initial, final = 0.111381 2.15035e-07 Final line search alpha, max atom move = 1 2.15035e-07 Iterations, force evaluations = 819 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77882 | 0.77882 | 0.77882 | 0.0 | 84.65 Neigh | 0.035524 | 0.035524 | 0.035524 | 0.0 | 3.86 Comm | 0.022327 | 0.022327 | 0.022327 | 0.0 | 2.43 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.09 Other | | 0.08242 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 84 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 : 703582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703582 -453.07429 -453.07429 118.86674 -35.914608 75.14392 317.37092 -453.07429 0 703600 -453.07523 -453.07523 13.11838 -17.146336 -28.77512 85.276596 -453.07523 0 703700 -453.07535 -453.07535 -2.8283115 -4.6959958 -1.7169581 -2.0719806 -453.07535 0 703800 -453.07536 -453.07536 0.24898439 0.27952334 0.72027142 -0.25284159 -453.07536 0 703900 -453.07536 -453.07536 0.9473393 1.5411356 0.66711325 0.63376903 -453.07536 0 704000 -453.07536 -453.07536 0.028126806 0.036184134 0.023923644 0.02427264 -453.07536 0 704100 -453.07536 -453.07536 0.014777761 0.014567348 0.012149175 0.017616761 -453.07536 0 704151 -453.07536 -453.07536 0.0014014208 -0.0025589771 0.00025897793 0.0065042616 -453.07536 0 Loop time of 0.584648 on 1 procs for 569 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 = -453.074285483 -453.075362506 -453.075362506 Force two-norm initial, final = 0.374946 9.77192e-06 Force max component initial, final = 0.337062 6.90696e-06 Final line search alpha, max atom move = 1 6.90696e-06 Iterations, force evaluations = 569 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44901 | 0.44901 | 0.44901 | 0.0 | 76.80 Neigh | 0.067823 | 0.067823 | 0.067823 | 0.0 | 11.60 Comm | 0.019067 | 0.019067 | 0.019067 | 0.0 | 3.26 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.10 Other | | 0.04804 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 153 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 : 704151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704151 -453.01381 -453.01381 193.02128 45.114244 99.062684 434.8869 -453.01381 0 704200 -453.01515 -453.01515 -54.753688 -62.229639 -1.9563103 -100.07512 -453.01515 0 704300 -453.01522 -453.01522 23.230345 18.22084 33.343923 18.126273 -453.01522 0 704400 -453.01524 -453.01524 -5.0126823 -2.8650329 -7.1529298 -5.0200843 -453.01524 0 704500 -453.01524 -453.01524 -1.7315706 -2.0639245 -0.51655509 -2.6142322 -453.01524 0 704600 -453.01524 -453.01524 0.29714634 0.15981374 0.76042457 -0.0287993 -453.01524 0 704662 -453.01524 -453.01524 -0.023687333 -0.016416504 -0.023871187 -0.030774308 -453.01524 0 Loop time of 0.462393 on 1 procs for 511 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.013814756 -453.015238295 -453.015238295 Force two-norm initial, final = 0.500123 5.8181e-05 Force max component initial, final = 0.461905 3.26821e-05 Final line search alpha, max atom move = 1 3.26821e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31979 | 0.31979 | 0.31979 | 0.0 | 69.16 Neigh | 0.086702 | 0.086702 | 0.086702 | 0.0 | 18.75 Comm | 0.017686 | 0.017686 | 0.017686 | 0.0 | 3.82 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.10 Other | | 0.03767 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 230 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704662 -452.959 -452.959 337.66011 325.32571 148.74311 538.91152 -452.959 0 704700 -452.96075 -452.96075 -91.251416 -28.358732 -86.879403 -158.51611 -452.96075 0 704800 -452.9609 -452.9609 -10.69755 -10.696826 -11.728999 -9.6668247 -452.9609 0 704900 -452.96091 -452.96091 3.734368 5.5367332 5.7700499 -0.10367917 -452.96091 0 705000 -452.96091 -452.96091 -0.49360924 0.44536515 -1.0007457 -0.92544715 -452.96091 0 705100 -452.96091 -452.96091 -0.035528563 0.032068093 -0.073445144 -0.065208637 -452.96091 0 705200 -452.96091 -452.96091 0.018488152 0.001103306 0.030942131 0.023419017 -452.96091 0 705300 -452.96091 -452.96091 -0.016786869 -0.027236038 -0.014911424 -0.008213144 -452.96091 0 705400 -452.96091 -452.96091 6.7449847e-07 -4.5225394e-05 3.9677758e-05 7.5711314e-06 -452.96091 0 705500 -452.96091 -452.96091 6.7543715e-08 -9.3765812e-08 -7.3165372e-08 3.6956233e-07 -452.96091 0 705600 -452.96091 -452.96091 -1.358713e-07 -1.5489413e-07 -7.8806889e-08 -1.7391288e-07 -452.96091 0 705685 -452.96091 -452.96091 7.218169e-09 -5.3719552e-09 8.7995733e-09 1.8226889e-08 -452.96091 0 Loop time of 0.92173 on 1 procs for 1023 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 = -452.959000586 -452.960913705 -452.960913705 Force two-norm initial, final = 0.707908 2.29376e-11 Force max component initial, final = 0.572459 1.93612e-11 Final line search alpha, max atom move = 1 1.93612e-11 Iterations, force evaluations = 1023 2053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70996 | 0.70996 | 0.70996 | 0.0 | 77.02 Neigh | 0.091719 | 0.091719 | 0.091719 | 0.0 | 9.95 Comm | 0.029334 | 0.029334 | 0.029334 | 0.0 | 3.18 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.10 Other | | 0.0896 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 204 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705685 -452.92014 -452.92014 272.63741 229.5956 113.32482 474.99179 -452.92014 0 705700 -452.92122 -452.92122 -10.975386 -8.281195 -30.448575 5.8036122 -452.92122 0 705800 -452.9214 -452.9214 -19.764503 -22.655462 -23.564641 -13.073406 -452.9214 0 705900 -452.92143 -452.92143 0.022129096 -1.2076523 -1.3546317 2.6286713 -452.92143 0 706000 -452.92143 -452.92143 0.83906421 -0.22752272 0.2260917 2.5186236 -452.92143 0 706100 -452.92144 -452.92144 1.0839337 1.5672274 1.7110413 -0.026467507 -452.92144 0 706200 -452.92144 -452.92144 -0.80328586 -0.59036101 -0.64996139 -1.1695352 -452.92144 0 706300 -452.92144 -452.92144 0.045962359 0.053883605 0.020469811 0.06353366 -452.92144 0 706400 -452.92144 -452.92144 -0.00049339261 0.020251548 -0.014963302 -0.0067684237 -452.92144 0 706432 -452.92144 -452.92144 -0.01792088 -0.020660385 -0.014533028 -0.018569225 -452.92144 0 Loop time of 0.753062 on 1 procs for 747 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 = -452.920139821 -452.921437795 -452.921437795 Force two-norm initial, final = 0.590017 3.34107e-05 Force max component initial, final = 0.504661 2.1953e-05 Final line search alpha, max atom move = 1 2.1953e-05 Iterations, force evaluations = 747 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51949 | 0.51949 | 0.51949 | 0.0 | 68.98 Neigh | 0.14541 | 0.14541 | 0.14541 | 0.0 | 19.31 Comm | 0.027514 | 0.027514 | 0.027514 | 0.0 | 3.65 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.10 Other | | 0.05975 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 306 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706432 -452.88506 -452.88506 161.88659 65.900746 54.678152 365.08087 -452.88506 0 706500 -452.88573 -452.88573 38.50535 37.746144 45.783039 31.986866 -452.88573 0 706600 -452.88575 -452.88575 7.6536967 2.2644179 8.0024838 12.694188 -452.88575 0 706700 -452.88575 -452.88575 1.3943275 -1.6870835 4.2768785 1.5931874 -452.88575 0 706800 -452.88575 -452.88575 -0.0078677932 -0.03676912 -0.014774824 0.027940564 -452.88575 0 706900 -452.88575 -452.88575 0.019499191 0.069107234 -0.049431645 0.038821983 -452.88575 0 707000 -452.88575 -452.88575 0.0048697986 -0.0019644582 0.0077815075 0.0087923465 -452.88575 0 707100 -452.88575 -452.88575 0.0020189403 0.0027661346 0.00066435625 0.0026263302 -452.88575 0 707136 -452.88575 -452.88575 1.4173736e-05 0.00020083958 0.0001635513 -0.00032186967 -452.88575 0 Loop time of 0.621699 on 1 procs for 704 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 = -452.885055069 -452.885749441 -452.885749441 Force two-norm initial, final = 0.410481 4.44873e-07 Force max component initial, final = 0.387943 3.41992e-07 Final line search alpha, max atom move = 1 3.41992e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46727 | 0.46727 | 0.46727 | 0.0 | 75.16 Neigh | 0.073876 | 0.073876 | 0.073876 | 0.0 | 11.88 Comm | 0.022037 | 0.022037 | 0.022037 | 0.0 | 3.54 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.11 Other | | 0.05768 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3844 ave 3844 max 3844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 180 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707136 -452.8572 -452.8572 241.9499 312.73314 46.413851 366.70269 -452.8572 0 707200 -452.85784 -452.85784 26.298638 26.282707 16.138252 36.474954 -452.85784 0 707300 -452.85788 -452.85788 0.11105963 -0.21765224 1.9015525 -1.3507213 -452.85788 0 707400 -452.85788 -452.85788 -4.6729776 -3.479841 -2.2600193 -8.2790724 -452.85788 0 707500 -452.85788 -452.85788 0.015846923 -0.037652975 0.070149518 0.015044227 -452.85788 0 707600 -452.85788 -452.85788 -0.034426924 -0.075518311 -0.0073754189 -0.020387041 -452.85788 0 707700 -452.85788 -452.85788 -0.018126966 -0.02555304 -0.017021449 -0.011806409 -452.85788 0 707800 -452.85788 -452.85788 -0.028084168 -0.031854189 -0.030940966 -0.02145735 -452.85788 0 707900 -452.85788 -452.85788 0.027734739 0.028414268 0.025473832 0.029316115 -452.85788 0 707998 -452.85788 -452.85788 0.00081445686 0.0010244477 -0.0038753483 0.0052942712 -452.85788 0 Loop time of 0.750974 on 1 procs for 862 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 = -452.857199216 -452.857877197 -452.857877197 Force two-norm initial, final = 0.52246 8.48598e-06 Force max component initial, final = 0.389704 5.62635e-06 Final line search alpha, max atom move = 1 5.62635e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60423 | 0.60423 | 0.60423 | 0.0 | 80.46 Neigh | 0.056189 | 0.056189 | 0.056189 | 0.0 | 7.48 Comm | 0.023886 | 0.023886 | 0.023886 | 0.0 | 3.18 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.11 Other | | 0.06569 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3830 ave 3830 max 3830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 140 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707998 -452.84586 -452.84586 238.72028 346.02115 39.049053 331.09063 -452.84586 0 708000 -452.84591 -452.84591 -89.299597 -75.411797 -71.572606 -120.91439 -452.84591 0 708100 -452.84632 -452.84632 -12.686988 -12.102726 -12.81028 -13.147957 -452.84632 0 708200 -452.84633 -452.84633 -0.88059966 0.96783766 -3.3626399 -0.24699677 -452.84633 0 708300 -452.84633 -452.84633 -0.19269172 -0.43196044 -0.52922715 0.38311243 -452.84633 0 708400 -452.84633 -452.84633 0.05752989 0.1935901 0.080337981 -0.10133841 -452.84633 0 708500 -452.84633 -452.84633 0.029137705 0.078585106 0.060921829 -0.052093821 -452.84633 0 708600 -452.84633 -452.84633 -0.042766466 -0.024774393 -0.048287679 -0.055237326 -452.84633 0 708700 -452.84633 -452.84633 -0.0017677305 -0.0011972869 0.0024771289 -0.0065830336 -452.84633 0 708765 -452.84633 -452.84633 0.00057341984 0.00012184983 0.0011347987 0.00046361101 -452.84633 0 Loop time of 0.721134 on 1 procs for 767 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 = -452.845864947 -452.846330433 -452.846330433 Force two-norm initial, final = 0.514894 1.47939e-06 Force max component initial, final = 0.367777 1.20652e-06 Final line search alpha, max atom move = 1 1.20652e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5648 | 0.5648 | 0.5648 | 0.0 | 78.32 Neigh | 0.065363 | 0.065363 | 0.065363 | 0.0 | 9.06 Comm | 0.023734 | 0.023734 | 0.023734 | 0.0 | 3.29 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.11 Other | | 0.06626 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 158 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708765 -452.83829 -452.83829 51.824287 -102.37431 19.768617 238.07855 -452.83829 0 708800 -452.83844 -452.83844 -43.753148 -41.436063 -42.248841 -47.574539 -452.83844 0 708900 -452.83848 -452.83848 1.4483552 -1.1066986 -2.3320603 7.7838243 -452.83848 0 709000 -452.83849 -452.83849 -2.1030585 -3.8706292 -2.6211433 0.18259703 -452.83849 0 709100 -452.83849 -452.83849 0.45846245 2.979594 2.51596 -4.1201666 -452.83849 0 709200 -452.8385 -452.8385 -13.631244 -15.566579 -12.681579 -12.645573 -452.8385 0 709300 -452.8385 -452.8385 0.68049973 0.46516657 0.76843663 0.807896 -452.8385 0 709400 -452.8385 -452.8385 0.467449 0.11533747 -0.35360798 1.6406175 -452.8385 0 709489 -452.8385 -452.8385 0.020232002 0.0053218951 -0.00064956577 0.056023678 -452.8385 0 Loop time of 0.666516 on 1 procs for 724 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 = -452.838288129 -452.838497657 -452.838497657 Force two-norm initial, final = 0.278006 7.9362e-05 Force max component initial, final = 0.253082 5.95448e-05 Final line search alpha, max atom move = 1 5.95448e-05 Iterations, force evaluations = 724 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48511 | 0.48511 | 0.48511 | 0.0 | 72.78 Neigh | 0.099139 | 0.099139 | 0.099139 | 0.0 | 14.87 Comm | 0.024761 | 0.024761 | 0.024761 | 0.0 | 3.72 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.11 Other | | 0.05667 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 252 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709489 -452.84729 -452.84729 -31.015244 -448.35159 38.633147 316.67271 -452.84729 0 709500 -452.84763 -452.84763 27.621008 27.115969 26.515246 29.23181 -452.84763 0 709600 -452.84785 -452.84785 38.46271 24.21199 42.01044 49.1657 -452.84785 0 709700 -452.84789 -452.84789 15.277467 22.495808 19.394204 3.9423901 -452.84789 0 709800 -452.8479 -452.8479 -7.2552285 -6.4474378 -8.369589 -6.9486586 -452.8479 0 709900 -452.84791 -452.84791 29.059494 38.089476 29.341577 19.74743 -452.84791 0 710000 -452.84792 -452.84792 -0.7434702 1.5213024 -0.25727221 -3.4944408 -452.84792 0 710100 -452.84792 -452.84792 -0.18789549 -0.34867183 -0.11572732 -0.099287314 -452.84792 0 710200 -452.84793 -452.84793 -0.27322982 -0.28612915 -0.24740849 -0.28615183 -452.84793 0 710300 -452.84793 -452.84793 0.051242942 0.20011933 0.016229552 -0.062620052 -452.84793 0 710400 -452.84793 -452.84793 0.0081099451 0.0025876253 0.0092831607 0.012459049 -452.84793 0 710500 -452.84793 -452.84793 0.0027597855 0.0034637928 0.0014543232 0.0033612407 -452.84793 0 710600 -452.84793 -452.84793 0.00016344566 0.00029571024 -8.0602043e-06 0.00020268694 -452.84793 0 710700 -452.84793 -452.84793 -1.3674322e-07 -1.0663496e-07 -6.5249592e-08 -2.383451e-07 -452.84793 0 710736 -452.84793 -452.84793 2.7268268e-06 4.5867668e-07 4.1421031e-06 3.5797005e-06 -452.84793 0 Loop time of 1.7253 on 1 procs for 1247 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 = -452.847286636 -452.847926788 -452.847926788 Force two-norm initial, final = 0.588419 5.84829e-09 Force max component initial, final = 0.476629 4.40328e-09 Final line search alpha, max atom move = 1 4.40328e-09 Iterations, force evaluations = 1247 2501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1868 | 1.1868 | 1.1868 | 0.0 | 68.79 Neigh | 0.30677 | 0.30677 | 0.30677 | 0.0 | 17.78 Comm | 0.093751 | 0.093751 | 0.093751 | 0.0 | 5.43 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.07 Other | | 0.1364 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3837 ave 3837 max 3837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 420 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710736 -452.86915 -452.86915 -66.835104 -80.608284 -36.527158 -83.36987 -452.86915 0 710800 -452.87053 -452.87053 -26.674243 -23.420076 -19.657017 -36.945635 -452.87053 0 710900 -452.87069 -452.87069 -17.725087 -4.0753454 -2.1216658 -46.97825 -452.87069 0 711000 -452.87077 -452.87077 19.81692 15.580485 12.309563 31.560712 -452.87077 0 711100 -452.87078 -452.87078 -21.883555 -14.184106 -13.271485 -38.195075 -452.87078 0 711200 -452.87078 -452.87078 -0.92084812 0.50889368 0.71639173 -3.9878298 -452.87078 0 711300 -452.87079 -452.87079 -8.0701834 -8.4006441 -11.730317 -4.0795894 -452.87079 0 711400 -452.87079 -452.87079 1.9545548 7.2227176 -1.1106118 -0.24844136 -452.87079 0 711500 -452.87079 -452.87079 -0.53633514 1.51269 1.6893842 -4.8110796 -452.87079 0 711600 -452.87079 -452.87079 -1.4780061 -5.0093377 2.5254658 -1.9501463 -452.87079 0 711700 -452.8708 -452.8708 -0.085008586 -0.1402249 -0.031661014 -0.08313984 -452.8708 0 711800 -452.8708 -452.8708 0.038965366 0.027459527 0.057739525 0.031697046 -452.8708 0 711900 -452.8708 -452.8708 -0.0014450346 -0.0015984179 -0.0083957098 0.005659024 -452.8708 0 712000 -452.8708 -452.8708 -0.0083830617 -0.0088378257 -0.01203331 -0.0042780496 -452.8708 0 712100 -452.8708 -452.8708 -0.00062320699 -0.00090376391 -0.00096910697 3.2499178e-06 -452.8708 0 712147 -452.8708 -452.8708 0.00042672832 0.0002285948 0.00057922713 0.00047236303 -452.8708 0 Loop time of 1.26654 on 1 procs for 1411 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 = -452.869145544 -452.870795541 -452.870795541 Force two-norm initial, final = 0.168166 8.9558e-07 Force max component initial, final = 0.0886328 6.15767e-07 Final line search alpha, max atom move = 1 6.15767e-07 Iterations, force evaluations = 1411 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89762 | 0.89762 | 0.89762 | 0.0 | 70.87 Neigh | 0.2117 | 0.2117 | 0.2117 | 0.0 | 16.71 Comm | 0.047799 | 0.047799 | 0.047799 | 0.0 | 3.77 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.11 Other | | 0.1078 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 531 Dangerous builds = 408 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712147 -452.8943 -452.8943 -265.28585 -107.25735 -121.90709 -566.69313 -452.8943 0 712200 -452.8957 -452.8957 -1.9175441 -12.425562 -12.073374 18.746304 -452.8957 0 712300 -452.89577 -452.89577 1.032914 -5.0128174 -7.1172048 15.228764 -452.89577 0 712400 -452.89578 -452.89578 -1.9040151 1.6344781 -6.1679297 -1.1785938 -452.89578 0 712500 -452.89578 -452.89578 1.6523056 0.94827926 2.1004898 1.9081478 -452.89578 0 712600 -452.89579 -452.89579 -1.0880912 0.5737668 -1.7224736 -2.1155669 -452.89579 0 712700 -452.89579 -452.89579 -0.20407332 -0.50774388 -0.15579417 0.05131808 -452.89579 0 712800 -452.89579 -452.89579 -0.038742022 -0.012760018 -0.036223227 -0.067242821 -452.89579 0 712900 -452.89579 -452.89579 -0.00015085252 0.052988898 0.031175127 -0.084616582 -452.89579 0 713000 -452.89579 -452.89579 0.0024611904 0.011110433 -0.0065980615 0.0028711999 -452.89579 0 713100 -452.89579 -452.89579 0.002878385 -0.0052162903 0.0062716187 0.0075798266 -452.89579 0 713200 -452.89579 -452.89579 -0.0043712681 -0.0067580653 -0.002592643 -0.0037630961 -452.89579 0 713241 -452.89579 -452.89579 -0.0091015208 -0.013073253 -0.0092896481 -0.0049416607 -452.89579 0 Loop time of 0.914846 on 1 procs for 1094 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 = -452.894299204 -452.895786096 -452.895786096 Force two-norm initial, final = 0.638603 1.79105e-05 Force max component initial, final = 0.602446 1.38953e-05 Final line search alpha, max atom move = 1 1.38953e-05 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71621 | 0.71621 | 0.71621 | 0.0 | 78.29 Neigh | 0.078701 | 0.078701 | 0.078701 | 0.0 | 8.60 Comm | 0.031554 | 0.031554 | 0.031554 | 0.0 | 3.45 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.03 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.12 Other | | 0.08708 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 185 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713241 -452.92809 -452.92809 -381.41641 -469.12567 -177.30485 -497.81871 -452.92809 0 713300 -452.92974 -452.92974 9.6842733 11.419979 13.786626 3.8462142 -452.92974 0 713400 -452.9298 -452.9298 -0.94187617 -3.0488562 -3.7227515 3.9459792 -452.9298 0 713500 -452.9298 -452.9298 1.0795425 9.2231865 0.68696058 -6.6715195 -452.9298 0 713600 -452.92981 -452.92981 -0.15643164 -0.46174541 1.1826977 -1.1902472 -452.92981 0 713700 -452.92981 -452.92981 1.9787705 5.899035 0.25960887 -0.22233239 -452.92981 0 713800 -452.92981 -452.92981 -1.0743418 -1.5523299 -0.71901029 -0.9516852 -452.92981 0 713900 -452.92981 -452.92981 0.015602734 0.11878001 -0.081412332 0.0094405273 -452.92981 0 714000 -452.92981 -452.92981 0.0012918344 -0.0030430668 0.0021600297 0.0047585404 -452.92981 0 714100 -452.92981 -452.92981 7.4377659e-06 -0.00016156075 1.3935744e-05 0.0001699383 -452.92981 0 714111 -452.92981 -452.92981 -8.5833425e-06 -8.3540769e-05 0.00019649454 -0.0001387038 -452.92981 0 Loop time of 0.700981 on 1 procs for 870 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 = -452.928094293 -452.92980731 -452.92980731 Force two-norm initial, final = 0.767269 2.78038e-07 Force max component initial, final = 0.529141 2.08783e-07 Final line search alpha, max atom move = 1 2.08783e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53973 | 0.53973 | 0.53973 | 0.0 | 77.00 Neigh | 0.070256 | 0.070256 | 0.070256 | 0.0 | 10.02 Comm | 0.024951 | 0.024951 | 0.024951 | 0.0 | 3.56 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.12 Other | | 0.06506 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 184 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714111 -452.97178 -452.97178 -249.66767 -160.12566 -125.52783 -463.34951 -452.97178 0 714200 -452.97287 -452.97287 30.888481 12.352253 49.411078 30.902113 -452.97287 0 714300 -452.97288 -452.97288 5.7781225 8.6349635 7.5106977 1.1887064 -452.97288 0 714400 -452.97288 -452.97288 -2.7926227 -6.5121618 -4.5356336 2.6699272 -452.97288 0 714500 -452.97288 -452.97288 2.4616676 2.7417161 2.8418079 1.8014788 -452.97288 0 714600 -452.97289 -452.97289 -0.38819477 -0.53155082 1.1244103 -1.7574438 -452.97289 0 714700 -452.97289 -452.97289 -0.024178159 -0.022286486 -0.010614205 -0.039633786 -452.97289 0 714800 -452.97289 -452.97289 -0.056599581 -0.048132498 -0.058932188 -0.062734058 -452.97289 0 714900 -452.97289 -452.97289 -0.0027360233 -0.0091106003 -0.0007525191 0.0016550496 -452.97289 0 715000 -452.97289 -452.97289 -0.00074418819 -0.0015499349 -0.0016171442 0.0009345145 -452.97289 0 715100 -452.97289 -452.97289 -0.00019842856 -0.00040339714 -0.00030778929 0.00011590076 -452.97289 0 715183 -452.97289 -452.97289 1.6276142e-07 -2.1416475e-05 2.0451156e-05 1.4536029e-06 -452.97289 0 Loop time of 0.894101 on 1 procs for 1072 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 = -452.971778077 -452.972885374 -452.972885374 Force two-norm initial, final = 0.556424 4.3199e-08 Force max component initial, final = 0.492398 2.27569e-08 Final line search alpha, max atom move = 1 2.27569e-08 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68489 | 0.68489 | 0.68489 | 0.0 | 76.60 Neigh | 0.091733 | 0.091733 | 0.091733 | 0.0 | 10.26 Comm | 0.033013 | 0.033013 | 0.033013 | 0.0 | 3.69 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.11 Other | | 0.08325 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3843 ave 3843 max 3843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 226 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715183 -453.01334 -453.01334 -417.27515 -199.52354 -120.39312 -931.9088 -453.01334 0 715200 -453.01644 -453.01644 -130.13529 -151.00382 -112.72876 -126.6733 -453.01644 0 715300 -453.01768 -453.01768 -5.8015224 -4.4805166 43.544176 -56.468227 -453.01768 0 715400 -453.01792 -453.01792 -28.703589 -8.2196616 -35.357747 -42.533357 -453.01792 0 715500 -453.01795 -453.01795 -14.158111 -72.425988 56.290394 -26.33874 -453.01795 0 715600 -453.01796 -453.01796 2.1376028 2.7275949 0.59047838 3.0947351 -453.01796 0 715700 -453.01797 -453.01797 -1.3812104 -3.8650144 -2.3649477 2.0863309 -453.01797 0 715800 -453.01797 -453.01797 0.43886412 0.3623886 0.43073542 0.52346833 -453.01797 0 715900 -453.01797 -453.01797 -8.4390236 -13.567974 -3.0625192 -8.6865776 -453.01797 0 716000 -453.01797 -453.01797 -0.008747788 0.006597305 -0.028310674 -0.0045299947 -453.01797 0 Loop time of 0.76297 on 1 procs for 817 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 = -453.013344701 -453.017968898 -453.017968898 Force two-norm initial, final = 1.03658 3.23991e-05 Force max component initial, final = 0.990242 3.00634e-05 Final line search alpha, max atom move = 1 3.00634e-05 Iterations, force evaluations = 817 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50771 | 0.50771 | 0.50771 | 0.0 | 66.54 Neigh | 0.16105 | 0.16105 | 0.16105 | 0.0 | 21.11 Comm | 0.030675 | 0.030675 | 0.030675 | 0.0 | 4.02 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.10 Other | | 0.06265 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 414 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716000 -453.07035 -453.07035 -292.80894 -54.361756 -98.001021 -726.06404 -453.07035 0 716100 -453.07262 -453.07262 -6.5957995 33.374879 10.27796 -63.440238 -453.07262 0 716200 -453.07267 -453.07267 -1.9419052 19.226222 -0.93488447 -24.117053 -453.07267 0 716300 -453.07271 -453.07271 0.25601909 0.64506847 -1.6695541 1.7925429 -453.07271 0 716400 -453.07271 -453.07271 -0.64117828 -0.87331014 -2.1758977 1.125673 -453.07271 0 716500 -453.07271 -453.07271 0.54863089 0.11167684 0.92418391 0.61003191 -453.07271 0 716600 -453.07271 -453.07271 0.084484777 0.062966542 0.1067746 0.083713191 -453.07271 0 716700 -453.07271 -453.07271 -0.00052169777 0.0021839213 -0.002582496 -0.0011665186 -453.07271 0 716800 -453.07271 -453.07271 -3.6671845e-06 -1.5544395e-05 8.5222117e-06 -3.9793706e-06 -453.07271 0 716900 -453.07271 -453.07271 2.0624824e-08 -2.993154e-08 9.1055365e-08 7.5064635e-10 -453.07271 0 717000 -453.07271 -453.07271 -2.17827e-08 -1.4568499e-08 -3.4278428e-08 -1.6501172e-08 -453.07271 0 717086 -453.07271 -453.07271 2.3108157e-09 3.4415481e-09 1.3668072e-10 3.3542181e-09 -453.07271 0 Loop time of 0.960936 on 1 procs for 1086 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 = -453.070354916 -453.072712785 -453.072712785 Force two-norm initial, final = 0.795543 5.76102e-12 Force max component initial, final = 0.771255 3.6545e-12 Final line search alpha, max atom move = 1 3.6545e-12 Iterations, force evaluations = 1086 2171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68938 | 0.68938 | 0.68938 | 0.0 | 71.74 Neigh | 0.14797 | 0.14797 | 0.14797 | 0.0 | 15.40 Comm | 0.036769 | 0.036769 | 0.036769 | 0.0 | 3.83 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.11 Other | | 0.08554 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 351 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717086 -453.1201 -453.1201 -82.010498 112.45835 -51.610545 -306.8793 -453.1201 0 717100 -453.12055 -453.12055 49.48712 -6.6050371 -20.984565 176.05096 -453.12055 0 717200 -453.12079 -453.12079 -9.6132774 -3.9042331 -2.0670006 -22.868599 -453.12079 0 717300 -453.12081 -453.12081 -1.8936301 -3.9112262 -4.1385757 2.3689116 -453.12081 0 717400 -453.12081 -453.12081 0.87471367 1.0235344 1.0797678 0.52083873 -453.12081 0 717500 -453.12081 -453.12081 -0.55338534 -0.59994056 -0.61475193 -0.44546354 -453.12081 0 717600 -453.12081 -453.12081 0.36210584 0.27566269 0.3642698 0.44638504 -453.12081 0 717700 -453.12081 -453.12081 0.87045456 1.088169 0.65749543 0.86569926 -453.12081 0 717800 -453.12081 -453.12081 0.19674943 0.24462716 0.1746454 0.17097573 -453.12081 0 717900 -453.12081 -453.12081 -0.034923444 -0.065334811 -0.013800883 -0.025634639 -453.12081 0 718000 -453.12081 -453.12081 -0.00075548346 -0.00047716313 -0.00098655532 -0.00080273192 -453.12081 0 718100 -453.12081 -453.12081 -5.9409784e-06 -1.7514893e-05 1.4772719e-05 -1.5080761e-05 -453.12081 0 718200 -453.12081 -453.12081 -1.2280922e-07 7.9500561e-08 1.7013848e-07 -6.1806671e-07 -453.12081 0 718300 -453.12081 -453.12081 -3.9170678e-08 -4.3576459e-08 -4.6276634e-08 -2.7658941e-08 -453.12081 0 718332 -453.12081 -453.12081 -1.7042282e-09 -5.0592376e-09 -4.0849781e-09 4.031531e-09 -453.12081 0 Loop time of 0.977541 on 1 procs for 1246 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 = -453.120102038 -453.120810745 -453.120810745 Force two-norm initial, final = 0.365027 1.00095e-11 Force max component initial, final = 0.325921 5.37186e-12 Final line search alpha, max atom move = 1 5.37186e-12 Iterations, force evaluations = 1246 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76843 | 0.76843 | 0.76843 | 0.0 | 78.61 Neigh | 0.079417 | 0.079417 | 0.079417 | 0.0 | 8.12 Comm | 0.034513 | 0.034513 | 0.034513 | 0.0 | 3.53 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.12 Other | | 0.09379 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 206 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718332 -453.15534 -453.15534 127.73499 257.42022 31.283817 94.500928 -453.15534 0 718400 -453.15548 -453.15548 -5.8855007 -2.8575941 -6.2618521 -8.537056 -453.15548 0 718500 -453.15549 -453.15549 -3.8851211 4.5658089 2.3812766 -18.602449 -453.15549 0 718600 -453.1555 -453.1555 0.55859258 0.34837847 1.2472895 0.080109729 -453.1555 0 718700 -453.1555 -453.1555 0.73118465 0.30679306 0.62605345 1.2607075 -453.1555 0 718800 -453.1555 -453.1555 -0.028251255 0.0052012621 -0.020199581 -0.069755447 -453.1555 0 718900 -453.1555 -453.1555 -0.078092621 -0.059661987 -0.091913423 -0.082702452 -453.1555 0 719000 -453.1555 -453.1555 -0.029520086 -0.011079943 -0.050356373 -0.027123941 -453.1555 0 719097 -453.1555 -453.1555 -0.011832657 -0.025407134 -0.006523836 -0.003567002 -453.1555 0 Loop time of 0.607367 on 1 procs for 765 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 = -453.155336584 -453.155497349 -453.155497349 Force two-norm initial, final = 0.296399 2.88389e-05 Force max component initial, final = 0.273377 2.69794e-05 Final line search alpha, max atom move = 1 2.69794e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47163 | 0.47163 | 0.47163 | 0.0 | 77.65 Neigh | 0.055967 | 0.055967 | 0.055967 | 0.0 | 9.21 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 3.57 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.12 Other | | 0.05723 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719097 -453.17734 -453.17734 687.41357 624.68816 269.31087 1168.2417 -453.17734 0 719100 -453.17764 -453.17764 53.292994 97.579322 88.067681 -25.768022 -453.17764 0 719200 -453.17881 -453.17881 -21.239943 -3.9189701 0.22374118 -60.024599 -453.17881 0 719300 -453.17889 -453.17889 2.3282317 4.0413072 3.9183833 -0.97499532 -453.17889 0 719400 -453.1789 -453.1789 -0.13579733 2.6276144 4.0628042 -7.0978105 -453.1789 0 719500 -453.17891 -453.17891 -1.0002432 -0.79420087 0.22814303 -2.4346719 -453.17891 0 719600 -453.17891 -453.17891 -0.30534513 0.86105556 -1.6937231 -0.083367827 -453.17891 0 719700 -453.17891 -453.17891 -0.23224319 -0.16860237 -0.23035976 -0.29776745 -453.17891 0 719800 -453.17891 -453.17891 -0.0083831852 -0.13545816 0.082402767 0.027905834 -453.17891 0 719879 -453.17891 -453.17891 0.017404313 -0.0014097109 0.025325325 0.028297324 -453.17891 0 Loop time of 0.749728 on 1 procs for 782 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 = -453.177341922 -453.178914077 -453.178914077 Force two-norm initial, final = 1.44452 5.37356e-05 Force max component initial, final = 1.24074 3.0053e-05 Final line search alpha, max atom move = 1 3.0053e-05 Iterations, force evaluations = 782 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49755 | 0.49755 | 0.49755 | 0.0 | 66.36 Neigh | 0.15758 | 0.15758 | 0.15758 | 0.0 | 21.02 Comm | 0.030279 | 0.030279 | 0.030279 | 0.0 | 4.04 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.10 Other | | 0.06344 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 394 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719879 -453.18818 -453.18818 361.34349 454.23479 475.22505 154.57063 -453.18818 0 719900 -453.18863 -453.18863 -93.77606 -105.35496 -101.30851 -74.664711 -453.18863 0 720000 -453.1887 -453.1887 -0.64155541 -0.22875092 -2.2436806 0.54776527 -453.1887 0 720100 -453.1887 -453.1887 -5.7643383 -5.6326651 -5.6846698 -5.97568 -453.1887 0 720200 -453.1887 -453.1887 1.3274109 0.27799551 0.9150517 2.7891855 -453.1887 0 720300 -453.1887 -453.1887 -1.1889595 -0.90482443 -0.97695998 -1.6850941 -453.1887 0 720400 -453.1887 -453.1887 0.16101105 0.11936318 0.26091275 0.10275723 -453.1887 0 720500 -453.1887 -453.1887 0.10513859 0.016695893 0.18715681 0.11156307 -453.1887 0 720600 -453.1887 -453.1887 0.096505717 0.29501467 -0.19906391 0.19356639 -453.1887 0 720700 -453.1887 -453.1887 -0.0033526107 -0.0016158647 -0.0041001723 -0.0043417951 -453.1887 0 720800 -453.1887 -453.1887 2.8675563e-05 0.00031501869 -0.00018629269 -4.2699311e-05 -453.1887 0 720900 -453.1887 -453.1887 4.2262244e-07 -3.7213586e-06 5.2360307e-06 -2.4680476e-07 -453.1887 0 721000 -453.1887 -453.1887 2.4517627e-08 -4.1410111e-09 3.2138193e-08 4.5555699e-08 -453.1887 0 721070 -453.1887 -453.1887 -5.7017385e-09 -1.0537826e-08 -6.1907798e-09 -3.7660991e-10 -453.1887 0 Loop time of 0.921381 on 1 procs for 1191 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 = -453.188180706 -453.188703597 -453.188703597 Force two-norm initial, final = 0.722478 1.66043e-11 Force max component initial, final = 0.504832 1.11958e-11 Final line search alpha, max atom move = 1 1.11958e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74543 | 0.74543 | 0.74543 | 0.0 | 80.90 Neigh | 0.049355 | 0.049355 | 0.049355 | 0.0 | 5.36 Comm | 0.031332 | 0.031332 | 0.031332 | 0.0 | 3.40 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.12 Other | | 0.0939 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721070 -453.17457 -453.17457 -62.420323 -31.610421 -54.273118 -101.37743 -453.17457 0 721100 -453.17493 -453.17493 5.3416918 -6.4555678 13.673149 8.8074939 -453.17493 0 721200 -453.17503 -453.17503 21.139061 58.436748 16.515785 -11.535348 -453.17503 0 721300 -453.17506 -453.17506 -15.142926 -18.565563 -19.062888 -7.8003279 -453.17506 0 721400 -453.17508 -453.17508 1.9017736 -0.39197509 -0.9207818 7.0180776 -453.17508 0 721500 -453.17512 -453.17512 1.277387 1.1331198 3.7508326 -1.0517913 -453.17512 0 721600 -453.17512 -453.17512 0.25948037 0.23799069 0.4119178 0.12853264 -453.17512 0 721700 -453.17512 -453.17512 -0.036929092 0.007609715 -0.10295457 -0.015442419 -453.17512 0 721800 -453.17512 -453.17512 -0.040945212 -0.027942317 -0.040800109 -0.054093209 -453.17512 0 721900 -453.17512 -453.17512 -0.018150954 -0.027597209 -0.020674612 -0.006181041 -453.17512 0 722000 -453.17512 -453.17512 -0.01604511 -0.0091407191 -0.035288829 -0.0037057814 -453.17512 0 722100 -453.17512 -453.17512 -0.005262999 -0.0042014202 -0.0055630862 -0.0060244905 -453.17512 0 722187 -453.17512 -453.17512 -2.5072793e-07 -0.00010830666 -6.9190313e-05 0.00017674479 -453.17512 0 Loop time of 0.925729 on 1 procs for 1117 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 = -453.174565939 -453.175118221 -453.175118221 Force two-norm initial, final = 0.142033 2.33635e-07 Force max component initial, final = 0.107716 1.87789e-07 Final line search alpha, max atom move = 1 1.87789e-07 Iterations, force evaluations = 1117 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68485 | 0.68485 | 0.68485 | 0.0 | 73.98 Neigh | 0.12106 | 0.12106 | 0.12106 | 0.0 | 13.08 Comm | 0.034386 | 0.034386 | 0.034386 | 0.0 | 3.71 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.11 Other | | 0.08416 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 306 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722187 -453.13788 -453.13788 -139.12906 -43.645325 -108.17662 -265.56524 -453.13788 0 722200 -453.13837 -453.13837 -179.16329 -236.68452 -19.723817 -281.08152 -453.13837 0 722300 -453.13859 -453.13859 -11.838842 -13.634754 -13.93375 -7.9480218 -453.13859 0 722400 -453.13864 -453.13864 5.9484173 6.0714537 5.896923 5.8768752 -453.13864 0 722500 -453.13866 -453.13866 -1.503089 -2.8117132 -3.1787054 1.4811517 -453.13866 0 722600 -453.13867 -453.13867 4.2793156 2.1494121 0.23654994 10.451985 -453.13867 0 722700 -453.13867 -453.13867 6.6399884 7.3897734 7.2811065 5.2490853 -453.13867 0 722800 -453.13868 -453.13868 -6.5878879 -6.3493069 -6.2784035 -7.1359533 -453.13868 0 722900 -453.13868 -453.13868 0.65692889 -2.1550896 -3.0166631 7.1425393 -453.13868 0 723000 -453.13869 -453.13869 1.6760332 2.1279722 1.1841318 1.7159954 -453.13869 0 723100 -453.13869 -453.13869 0.014386948 0.47095708 0.2090056 -0.63680183 -453.13869 0 723200 -453.13869 -453.13869 2.5020078 1.8715903 3.3595503 2.2748829 -453.13869 0 723300 -453.13869 -453.13869 -0.032047822 -0.029656075 -0.03372518 -0.03276221 -453.13869 0 723400 -453.13869 -453.13869 -0.0015964082 -0.0011935701 -0.0021375787 -0.0014580756 -453.13869 0 723500 -453.13869 -453.13869 -6.3024958e-06 -6.4407863e-06 -9.562784e-06 -2.9039171e-06 -453.13869 0 723600 -453.13869 -453.13869 1.8026491e-08 5.1091256e-08 -3.8491991e-09 6.8374155e-09 -453.13869 0 723700 -453.13869 -453.13869 -1.3097307e-08 -4.6619391e-08 -1.2439093e-08 1.9766564e-08 -453.13869 0 723755 -453.13869 -453.13869 1.0458043e-10 4.4719597e-09 4.4320089e-10 -4.6014193e-09 -453.13869 0 Loop time of 1.3905 on 1 procs for 1568 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 = -453.137876362 -453.138688716 -453.138688716 Force two-norm initial, final = 0.323143 7.34869e-12 Force max component initial, final = 0.28217 4.88965e-12 Final line search alpha, max atom move = 1 4.88965e-12 Iterations, force evaluations = 1568 3170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99376 | 0.99376 | 0.99376 | 0.0 | 71.47 Neigh | 0.2166 | 0.2166 | 0.2166 | 0.0 | 15.58 Comm | 0.054565 | 0.054565 | 0.054565 | 0.0 | 3.92 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.02 Modify | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.11 Other | | 0.1238 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 546 Dangerous builds = 399 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723755 -453.08048 -453.08048 105.25237 1.1681659 62.877328 251.71162 -453.08048 0 723800 -453.08158 -453.08158 -27.459666 -11.545054 -28.676092 -42.157851 -453.08158 0 723900 -453.08163 -453.08163 -0.61192655 -0.45059709 -1.4889953 0.1038127 -453.08163 0 724000 -453.08163 -453.08163 0.59874318 1.109526 0.49265693 0.19404666 -453.08163 0 724100 -453.08163 -453.08163 -0.01279884 0.85371542 0.033417878 -0.92552982 -453.08163 0 724200 -453.08163 -453.08163 -0.83158926 -2.1211866 -0.74825885 0.37467765 -453.08163 0 724300 -453.08163 -453.08163 -0.30514348 -0.45588665 -0.23942632 -0.22011748 -453.08163 0 724400 -453.08163 -453.08163 0.00023020757 -0.0301315 0.027961824 0.0028602993 -453.08163 0 724500 -453.08163 -453.08163 -0.058498633 -0.071632359 -0.084569333 -0.019294207 -453.08163 0 724600 -453.08163 -453.08163 -0.0014710151 0.00062060985 0.0048139902 -0.0098476453 -453.08163 0 724638 -453.08163 -453.08163 -0.00026550896 0.0012227544 -0.0026809856 0.00066170432 -453.08163 0 Loop time of 0.710582 on 1 procs for 883 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 = -453.080479912 -453.081632839 -453.081632839 Force two-norm initial, final = 0.313439 3.4173e-06 Force max component initial, final = 0.267428 2.84852e-06 Final line search alpha, max atom move = 1 2.84852e-06 Iterations, force evaluations = 883 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55013 | 0.55013 | 0.55013 | 0.0 | 77.42 Neigh | 0.066384 | 0.066384 | 0.066384 | 0.0 | 9.34 Comm | 0.025849 | 0.025849 | 0.025849 | 0.0 | 3.64 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.11 Other | | 0.06727 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 166 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724638 -453.00623 -453.00623 274.63476 85.312272 212.27209 526.31992 -453.00623 0 724700 -453.00839 -453.00839 -1.7941633 11.593658 5.7481117 -22.724259 -453.00839 0 724800 -453.00846 -453.00846 11.161921 9.6368002 34.494514 -10.645551 -453.00846 0 724900 -453.00847 -453.00847 -0.50067323 -0.84441889 -0.17829442 -0.47930637 -453.00847 0 725000 -453.00847 -453.00847 1.3194561 -0.077462775 0.13076662 3.9050644 -453.00847 0 725100 -453.00847 -453.00847 -0.17824755 -0.054583456 -0.28617473 -0.19398447 -453.00847 0 725200 -453.00847 -453.00847 -0.01166572 -0.0045918433 -0.012131888 -0.018273429 -453.00847 0 725300 -453.00847 -453.00847 0.0073411878 0.010184882 0.0033817809 0.008456901 -453.00847 0 725376 -453.00847 -453.00847 -0.009262216 -0.0096823351 -0.0057299626 -0.01237435 -453.00847 0 Loop time of 0.635935 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.006226454 -453.008467986 -453.008467986 Force two-norm initial, final = 0.641683 1.77938e-05 Force max component initial, final = 0.559219 1.31459e-05 Final line search alpha, max atom move = 1 1.31459e-05 Iterations, force evaluations = 738 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46678 | 0.46678 | 0.46678 | 0.0 | 73.40 Neigh | 0.086994 | 0.086994 | 0.086994 | 0.0 | 13.68 Comm | 0.023683 | 0.023683 | 0.023683 | 0.0 | 3.72 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.10 Other | | 0.0577 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 212 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725376 -452.92268 -452.92268 126.32456 -118.28023 -38.53972 535.79362 -452.92268 0 725400 -452.92454 -452.92454 -3.4542711 73.851164 48.534235 -132.74821 -452.92454 0 725500 -452.92483 -452.92483 3.3760052 3.443157 3.4073539 3.2775046 -452.92483 0 725600 -452.92483 -452.92483 -0.047487945 3.4732518 -0.4798196 -3.1358961 -452.92483 0 725700 -452.92483 -452.92483 0.23952156 0.27208515 0.17198969 0.27448984 -452.92483 0 725800 -452.92483 -452.92483 0.014042622 -0.46805028 0.32304948 0.18712867 -452.92483 0 725900 -452.92483 -452.92483 0.044449957 0.05731848 0.011949786 0.064081605 -452.92483 0 725996 -452.92483 -452.92483 0.02036343 -0.0088455216 0.04289764 0.027038171 -452.92483 0 Loop time of 0.535595 on 1 procs for 620 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 = -452.922683619 -452.924833883 -452.924833883 Force two-norm initial, final = 0.61275 6.7865e-05 Force max component initial, final = 0.569356 4.55921e-05 Final line search alpha, max atom move = 1 4.55921e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40541 | 0.40541 | 0.40541 | 0.0 | 75.69 Neigh | 0.056876 | 0.056876 | 0.056876 | 0.0 | 10.62 Comm | 0.019746 | 0.019746 | 0.019746 | 0.0 | 3.69 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.11 Other | | 0.05284 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 150 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725996 -452.88743 -452.88743 270.45934 226.19485 147.95022 437.23295 -452.88743 0 726000 -452.88754 -452.88754 -19.561067 -130.09789 -143.9897 215.40439 -452.88754 0 726100 -452.8885 -452.8885 -2.5908265 -5.418548 -3.0322858 0.67835413 -452.8885 0 726200 -452.88851 -452.88851 1.6367316 1.599121 -1.0118401 4.322914 -452.88851 0 726300 -452.88851 -452.88851 -0.22597885 -1.3887684 0.38532985 0.32550199 -452.88851 0 726400 -452.88851 -452.88851 -0.34462607 -0.39680605 -0.14798159 -0.48909057 -452.88851 0 726500 -452.88851 -452.88851 -0.0051503216 -0.0036362439 -0.012649162 0.00083444096 -452.88851 0 726600 -452.88851 -452.88851 -0.00068392949 -0.0008122487 -0.00072319797 -0.00051634179 -452.88851 0 726683 -452.88851 -452.88851 0.00017993565 0.00024657737 -0.00019458462 0.00048781419 -452.88851 0 Loop time of 0.559729 on 1 procs for 687 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 = -452.887426791 -452.888509673 -452.888509673 Force two-norm initial, final = 0.559235 6.47773e-07 Force max component initial, final = 0.464668 5.18415e-07 Final line search alpha, max atom move = 1 5.18415e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43354 | 0.43354 | 0.43354 | 0.0 | 77.46 Neigh | 0.05194 | 0.05194 | 0.05194 | 0.0 | 9.28 Comm | 0.019763 | 0.019763 | 0.019763 | 0.0 | 3.53 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.12 Other | | 0.05368 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 126 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726683 -452.801 -452.801 193.13894 -20.156171 -79.126139 678.69912 -452.801 0 726700 -452.80345 -452.80345 -103.80215 -130.55384 49.30028 -230.15289 -452.80345 0 726800 -452.80398 -452.80398 45.462068 49.155807 43.350404 43.879993 -452.80398 0 726900 -452.80402 -452.80402 8.0092675 10.665039 12.486721 0.87604268 -452.80402 0 727000 -452.80403 -452.80403 8.2482212 8.8601117 12.220127 3.6644252 -452.80403 0 727100 -452.80404 -452.80404 -1.1839297 -3.1340464 -0.80110628 0.3833635 -452.80404 0 727200 -452.80404 -452.80404 2.7576911 1.0397337 1.5984358 5.6349038 -452.80404 0 727300 -452.80404 -452.80404 0.38660218 0.41176568 0.14138828 0.60665257 -452.80404 0 727400 -452.80404 -452.80404 -0.0014166919 0.027695068 -0.019707313 -0.012237831 -452.80404 0 727500 -452.80404 -452.80404 0.023092789 0.027755839 0.018247647 0.02327488 -452.80404 0 727561 -452.80404 -452.80404 -0.0032116138 -0.0044145873 0.0017313461 -0.0069516002 -452.80404 0 Loop time of 0.79952 on 1 procs for 878 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 = -452.8010033 -452.804041687 -452.804041687 Force two-norm initial, final = 0.753989 1.67454e-05 Force max component initial, final = 0.721407 7.38691e-06 Final line search alpha, max atom move = 1 7.38691e-06 Iterations, force evaluations = 878 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55231 | 0.55231 | 0.55231 | 0.0 | 69.08 Neigh | 0.1471 | 0.1471 | 0.1471 | 0.0 | 18.40 Comm | 0.031445 | 0.031445 | 0.031445 | 0.0 | 3.93 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.11 Other | | 0.0676 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3838 ave 3838 max 3838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 368 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727561 -452.73435 -452.73435 401.17307 281.17011 70.744351 851.60476 -452.73435 0 727600 -452.73835 -452.73835 -184.41168 -106.91103 -215.62175 -230.70227 -452.73835 0 727700 -452.73874 -452.73874 -23.51695 -24.095382 0.77126517 -47.226735 -452.73874 0 727800 -452.73877 -452.73877 0.58933788 -0.51944335 -0.99213928 3.2795963 -452.73877 0 727900 -452.73878 -452.73878 3.3890997 4.1132885 4.5459866 1.5080241 -452.73878 0 728000 -452.73879 -452.73879 -3.0373909 -2.0906025 -5.5910641 -1.4305059 -452.73879 0 728100 -452.73879 -452.73879 -1.0820819 -0.86748813 -1.0114585 -1.3672991 -452.73879 0 728200 -452.73879 -452.73879 -0.099545854 -0.20146182 -0.043330894 -0.053844846 -452.73879 0 728300 -452.73879 -452.73879 -0.032386612 -0.21917608 -0.030992846 0.1530091 -452.73879 0 728400 -452.73879 -452.73879 -0.054566926 -0.041857555 -0.14898091 0.027137686 -452.73879 0 728500 -452.73879 -452.73879 -0.1925939 -0.19035706 -0.043085903 -0.34433875 -452.73879 0 728600 -452.73879 -452.73879 -0.009057039 -0.021729375 -0.010440171 0.0049984294 -452.73879 0 728700 -452.73879 -452.73879 0.0078277999 0.0069838323 0.0092336204 0.0072659469 -452.73879 0 728800 -452.73879 -452.73879 0.00344808 0.0066182307 0.00093038474 0.0027956245 -452.73879 0 728900 -452.73879 -452.73879 0.00015534303 0.0001496787 0.00016669066 0.00014965973 -452.73879 0 729000 -452.73879 -452.73879 -8.5838347e-07 -2.9619813e-06 -8.3404879e-07 1.2208797e-06 -452.73879 0 729030 -452.73879 -452.73879 5.8929576e-08 3.6420561e-07 5.3588822e-07 -7.233051e-07 -452.73879 0 Loop time of 1.22019 on 1 procs for 1469 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 = -452.734348392 -452.73879378 -452.73879378 Force two-norm initial, final = 0.981915 1.54521e-09 Force max component initial, final = 0.905353 7.68757e-10 Final line search alpha, max atom move = 1 7.68757e-10 Iterations, force evaluations = 1469 2938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92941 | 0.92941 | 0.92941 | 0.0 | 76.17 Neigh | 0.13168 | 0.13168 | 0.13168 | 0.0 | 10.79 Comm | 0.044137 | 0.044137 | 0.044137 | 0.0 | 3.62 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.02 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.12 Other | | 0.1133 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 330 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729030 -452.68497 -452.68497 250.24046 -131.88838 61.710536 820.89924 -452.68497 0 729100 -452.6867 -452.6867 -161.78831 -153.97302 -174.12175 -157.27017 -452.6867 0 729200 -452.68676 -452.68676 -7.72706 -9.8331785 -4.8838501 -8.4641514 -452.68676 0 729300 -452.68678 -452.68678 2.1692387 3.3947126 3.5781466 -0.46514307 -452.68678 0 729400 -452.68678 -452.68678 0.74202604 -9.2747862 -1.601966 13.10283 -452.68678 0 729500 -452.68678 -452.68678 -3.5763313 -5.0975155 -2.616589 -3.0148895 -452.68678 0 729600 -452.68679 -452.68679 -1.8849105 -1.9858446 -1.707007 -1.9618799 -452.68679 0 729700 -452.68679 -452.68679 -8.5036034 -13.246116 -2.0915056 -10.173189 -452.68679 0 729800 -452.68679 -452.68679 0.067379041 0.2751389 0.017916553 -0.090918329 -452.68679 0 729900 -452.68679 -452.68679 0.35906338 0.72928104 0.11015743 0.23775168 -452.68679 0 730000 -452.68679 -452.68679 -0.0057030089 -0.018514104 0.0021870742 -0.00078199721 -452.68679 0 730015 -452.68679 -452.68679 0.0023823561 0.00086839328 0.0075269114 -0.0012482364 -452.68679 0 Loop time of 0.827015 on 1 procs for 985 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 = -452.684966338 -452.686789881 -452.686789881 Force two-norm initial, final = 0.90282 1.02271e-05 Force max component initial, final = 0.873021 8.00618e-06 Final line search alpha, max atom move = 1 8.00618e-06 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61381 | 0.61381 | 0.61381 | 0.0 | 74.22 Neigh | 0.10595 | 0.10595 | 0.10595 | 0.0 | 12.81 Comm | 0.030165 | 0.030165 | 0.030165 | 0.0 | 3.65 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.11 Other | | 0.076 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 263 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730015 -452.64061 -452.64061 277.15078 35.227258 108.38514 687.83993 -452.64061 0 730100 -452.64365 -452.64365 -148.65225 -101.99373 -153.51019 -190.45282 -452.64365 0 730200 -452.64372 -452.64372 4.2371676 6.2577782 6.127246 0.32647873 -452.64372 0 730300 -452.64378 -452.64378 -2.4877342 -2.5349421 -3.0178489 -1.9104117 -452.64378 0 730400 -452.64378 -452.64378 -5.1764382 0.054735467 -0.49574403 -15.088306 -452.64378 0 730500 -452.64378 -452.64378 -5.0405437 -4.3027528 -4.2677553 -6.551123 -452.64378 0 730600 -452.64379 -452.64379 -7.179794 -9.7352801 -10.154681 -1.649421 -452.64379 0 730700 -452.64379 -452.64379 -1.5625913 -1.9254895 -1.2872309 -1.4750535 -452.64379 0 730800 -452.64379 -452.64379 0.11410218 0.17705099 0.084917271 0.08033827 -452.64379 0 730900 -452.64379 -452.64379 0.014214161 0.024552888 -0.0079166705 0.026006265 -452.64379 0 731000 -452.64379 -452.64379 0.052281896 0.064909967 0.0040401056 0.087895614 -452.64379 0 731100 -452.64379 -452.64379 7.776778e-05 0.00084224072 -0.0016830268 0.0010740894 -452.64379 0 731200 -452.64379 -452.64379 1.7998384e-07 -2.1905736e-05 -1.6896579e-05 3.9342266e-05 -452.64379 0 731300 -452.64379 -452.64379 2.1070876e-08 5.1770579e-08 9.8918688e-08 -8.747664e-08 -452.64379 0 731400 -452.64379 -452.64379 -6.4350978e-08 -2.5279489e-07 -5.3359131e-08 1.1310109e-07 -452.64379 0 731500 -452.64379 -452.64379 -6.5234463e-09 -3.2395793e-09 -1.5255291e-08 -1.0754691e-09 -452.64379 0 731563 -452.64379 -452.64379 -5.649161e-09 -2.2151295e-08 1.717959e-09 3.4858532e-09 -452.64379 0 Loop time of 1.32805 on 1 procs for 1548 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 = -452.640612873 -452.643790895 -452.643790895 Force two-norm initial, final = 0.757477 2.6539e-11 Force max component initial, final = 0.731598 2.35706e-11 Final line search alpha, max atom move = 1 2.35706e-11 Iterations, force evaluations = 1548 3096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0025 | 1.0025 | 1.0025 | 0.0 | 75.49 Neigh | 0.15155 | 0.15155 | 0.15155 | 0.0 | 11.41 Comm | 0.04843 | 0.04843 | 0.04843 | 0.0 | 3.65 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.02 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.11 Other | | 0.1238 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 369 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731563 -452.60744 -452.60744 45.861129 26.442456 -1.6729043 112.81384 -452.60744 0 731600 -452.60784 -452.60784 -14.274161 -16.447664 -17.040712 -9.3341069 -452.60784 0 731700 -452.60786 -452.60786 1.914849 3.7625744 5.1908221 -3.2088494 -452.60786 0 731800 -452.60786 -452.60786 -1.426279 1.8254007 -3.2682246 -2.8360132 -452.60786 0 731900 -452.60787 -452.60787 -3.7330827 0.4208643 -5.1236441 -6.4964682 -452.60787 0 732000 -452.60788 -452.60788 -0.1200581 -0.28208732 0.10999097 -0.18807796 -452.60788 0 732100 -452.60788 -452.60788 -0.06906608 -0.048260305 -0.01703676 -0.14190118 -452.60788 0 732200 -452.60788 -452.60788 -0.03949914 -0.041177577 0.00066625957 -0.077986104 -452.60788 0 732300 -452.60788 -452.60788 0.0035641494 0.0029122399 0.0065853634 0.001194845 -452.60788 0 732400 -452.60788 -452.60788 0.0027231715 -0.0052482498 0.010298708 0.0031190567 -452.60788 0 732462 -452.60788 -452.60788 8.6394777e-05 7.554709e-05 -4.7633511e-05 0.00023127075 -452.60788 0 Loop time of 0.787581 on 1 procs for 899 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 = -452.6074403 -452.607875855 -452.607875855 Force two-norm initial, final = 0.15127 3.9779e-07 Force max component initial, final = 0.120019 2.4604e-07 Final line search alpha, max atom move = 1 2.4604e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59536 | 0.59536 | 0.59536 | 0.0 | 75.59 Neigh | 0.088363 | 0.088363 | 0.088363 | 0.0 | 11.22 Comm | 0.02837 | 0.02837 | 0.02837 | 0.0 | 3.60 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.11 Other | | 0.07442 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 224 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732462 -452.57967 -452.57967 147.26774 137.49641 34.678466 269.62835 -452.57967 0 732500 -452.58005 -452.58005 4.2979288 -4.373855 -6.649918 23.91756 -452.58005 0 732600 -452.58008 -452.58008 -0.53417017 -1.5062977 -1.7818625 1.6856497 -452.58008 0 732700 -452.58008 -452.58008 -0.092986247 0.20080308 -0.028702271 -0.45105955 -452.58008 0 732800 -452.58008 -452.58008 0.0071430311 -0.012843859 0.1525316 -0.11825865 -452.58008 0 732828 -452.58008 -452.58008 0.040063981 0.028055341 0.044290725 0.047845878 -452.58008 0 Loop time of 0.323923 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.579669717 -452.580082648 -452.580082648 Force two-norm initial, final = 0.333624 0.00010611 Force max component initial, final = 0.286858 5.09027e-05 Final line search alpha, max atom move = 1 5.09027e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22886 | 0.22886 | 0.22886 | 0.0 | 70.65 Neigh | 0.053799 | 0.053799 | 0.053799 | 0.0 | 16.61 Comm | 0.012321 | 0.012321 | 0.012321 | 0.0 | 3.80 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.31 Other | | 0.02788 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 126 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732828 -452.56671 -452.56671 359.71486 724.64081 25.946354 328.55741 -452.56671 0 732900 -452.56754 -452.56754 15.550039 24.395581 -8.8853276 31.139865 -452.56754 0 733000 -452.56755 -452.56755 -2.6359244 -5.9152756 0.69167443 -2.6841719 -452.56755 0 733100 -452.56755 -452.56755 -2.8872862 -2.952362 -1.1659991 -4.5434974 -452.56755 0 733200 -452.56755 -452.56755 0.2103305 0.018080234 0.33670376 0.27620751 -452.56755 0 733300 -452.56755 -452.56755 0.12343984 0.097895784 0.11279044 0.1596333 -452.56755 0 733362 -452.56755 -452.56755 0.011261064 0.016460771 0.0061960659 0.011126356 -452.56755 0 Loop time of 0.451947 on 1 procs for 534 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 = -452.56670856 -452.567553629 -452.567553629 Force two-norm initial, final = 0.852486 2.45359e-05 Force max component initial, final = 0.771015 1.75086e-05 Final line search alpha, max atom move = 1 1.75086e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33452 | 0.33452 | 0.33452 | 0.0 | 74.02 Neigh | 0.061129 | 0.061129 | 0.061129 | 0.0 | 13.53 Comm | 0.016383 | 0.016383 | 0.016383 | 0.0 | 3.62 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.11 Other | | 0.0393 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 150 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733362 -452.56778 -452.56778 -4.8202313 -14.727264 -5.0203311 5.2869009 -452.56778 0 733400 -452.56778 -452.56778 0.069238061 0.0022917386 0.1891524 0.01627005 -452.56778 0 733446 -452.56778 -452.56778 0.029562663 0.066804204 -0.024991532 0.046875316 -452.56778 0 Loop time of 0.0588522 on 1 procs for 84 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 = -452.567777034 -452.567777214 -452.567777214 Force two-norm initial, final = 0.0175134 0.000110818 Force max component initial, final = 0.0156729 7.10945e-05 Final line search alpha, max atom move = 1 7.10945e-05 Iterations, force evaluations = 84 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050416 | 0.050416 | 0.050416 | 0.0 | 85.67 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 1.24 Comm | 0.0019002 | 0.0019002 | 0.0019002 | 0.0 | 3.23 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.03 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.14 Other | | 0.005711 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 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 : 733446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733446 -452.5767 -452.5767 -321.88079 -641.71366 -38.30022 -285.62848 -452.5767 0 733500 -452.57733 -452.57733 -1.818895 8.3963844 27.312241 -41.165311 -452.57733 0 733600 -452.57734 -452.57734 3.3299105 10.793807 0.65775726 -1.4618325 -452.57734 0 733700 -452.57735 -452.57735 -0.20145022 -1.3233401 0.048936224 0.67005322 -452.57735 0 733800 -452.57735 -452.57735 -0.52832746 0.41107464 -0.33875929 -1.6572977 -452.57735 0 733900 -452.57735 -452.57735 -0.78814818 -0.81648626 -1.2796536 -0.26830471 -452.57735 0 734000 -452.57735 -452.57735 -0.027928366 -0.095478787 -0.053082098 0.064775789 -452.57735 0 734100 -452.57735 -452.57735 0.00026908747 0.00059901886 0.00077853529 -0.00057029175 -452.57735 0 734200 -452.57735 -452.57735 9.4876827e-05 0.00010962622 6.2041471e-05 0.0001129628 -452.57735 0 734300 -452.57735 -452.57735 1.4433532e-07 1.522063e-07 1.6406341e-07 1.1673625e-07 -452.57735 0 734383 -452.57735 -452.57735 1.1830487e-08 1.4765826e-08 6.5542564e-09 1.4171379e-08 -452.57735 0 Loop time of 0.78218 on 1 procs for 937 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 = -452.576701635 -452.577348038 -452.577348038 Force two-norm initial, final = 0.753646 2.71788e-11 Force max component initial, final = 0.682918 1.57181e-11 Final line search alpha, max atom move = 1 1.57181e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61852 | 0.61852 | 0.61852 | 0.0 | 79.08 Neigh | 0.060676 | 0.060676 | 0.060676 | 0.0 | 7.76 Comm | 0.027734 | 0.027734 | 0.027734 | 0.0 | 3.55 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.11 Other | | 0.07421 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 152 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734383 -452.60341 -452.60341 -160.07126 -170.29914 -48.590371 -261.32428 -452.60341 0 734400 -452.60375 -452.60375 5.0430269 8.7027768 -1.5523384 7.9786423 -452.60375 0 734500 -452.6038 -452.6038 33.158754 12.509717 39.993393 46.973152 -452.6038 0 734600 -452.60381 -452.60381 -2.4453125 -1.0656832 -3.3878554 -2.8823989 -452.60381 0 734700 -452.60381 -452.60381 -0.57925545 -0.94564451 -0.36136575 -0.43075608 -452.60381 0 734800 -452.60381 -452.60381 0.011115988 -0.0018408638 0.019142065 0.016046763 -452.60381 0 734900 -452.60381 -452.60381 -9.0237959e-05 -0.00029236457 6.6405212e-05 -4.4754514e-05 -452.60381 0 735000 -452.60381 -452.60381 -0.00030909402 -0.00021024881 -0.00038878897 -0.00032824429 -452.60381 0 735100 -452.60381 -452.60381 2.0348486e-06 1.5313537e-06 2.7033135e-06 1.8698786e-06 -452.60381 0 735127 -452.60381 -452.60381 7.8557014e-08 -6.3866146e-08 7.6827617e-09 2.9185443e-07 -452.60381 0 Loop time of 0.605196 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.603409329 -452.603807022 -452.603807022 Force two-norm initial, final = 0.34463 5.54157e-10 Force max component initial, final = 0.278055 3.10538e-10 Final line search alpha, max atom move = 1 3.10538e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4664 | 0.4664 | 0.4664 | 0.0 | 77.07 Neigh | 0.060617 | 0.060617 | 0.060617 | 0.0 | 10.02 Comm | 0.021566 | 0.021566 | 0.021566 | 0.0 | 3.56 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.11 Other | | 0.05581 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 142 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735127 -452.63839 -452.63839 -138.45697 -27.292003 -63.330588 -324.7483 -452.63839 0 735200 -452.63896 -452.63896 6.3167512 14.956923 16.96875 -12.97542 -452.63896 0 735300 -452.63899 -452.63899 1.9375811 1.8222855 2.113247 1.8772108 -452.63899 0 735400 -452.63899 -452.63899 -1.9672712 -0.82466487 -2.456256 -2.6208927 -452.63899 0 735500 -452.63899 -452.63899 -1.6013218 -2.5243532 -1.8896629 -0.38994914 -452.63899 0 735600 -452.63899 -452.63899 -0.0034568828 -0.006367291 -0.0049468199 0.00094346251 -452.63899 0 735700 -452.63899 -452.63899 -6.9838442e-05 -0.0002399854 -0.00023373316 0.00026420323 -452.63899 0 735774 -452.63899 -452.63899 -1.9291332e-06 2.081851e-05 3.3874357e-05 -6.0480267e-05 -452.63899 0 Loop time of 0.560346 on 1 procs for 647 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 = -452.63839182 -452.638993139 -452.638993139 Force two-norm initial, final = 0.365619 8.81275e-08 Force max component initial, final = 0.345508 6.43508e-08 Final line search alpha, max atom move = 1 6.43508e-08 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41478 | 0.41478 | 0.41478 | 0.0 | 74.02 Neigh | 0.073753 | 0.073753 | 0.073753 | 0.0 | 13.16 Comm | 0.021018 | 0.021018 | 0.021018 | 0.0 | 3.75 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.23 Other | | 0.04941 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 188 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735774 -452.68028 -452.68028 -160.7976 -6.5304455 -65.389794 -410.47257 -452.68028 0 735800 -452.6811 -452.6811 14.022496 -16.047384 -23.377879 81.492751 -452.6811 0 735900 -452.68125 -452.68125 -23.021199 -4.5836019 -1.7309699 -62.749025 -452.68125 0 736000 -452.68126 -452.68126 -0.11460381 0.027039239 0.090256683 -0.46110736 -452.68126 0 736100 -452.68126 -452.68126 -0.033681723 -0.11419909 0.050096357 -0.036942437 -452.68126 0 736153 -452.68126 -452.68126 -0.027768483 -0.021677478 0.055257934 -0.11688591 -452.68126 0 Loop time of 0.358509 on 1 procs for 379 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 = -452.680280195 -452.68125562 -452.68125562 Force two-norm initial, final = 0.457943 0.000153215 Force max component initial, final = 0.436674 0.00012436 Final line search alpha, max atom move = 1 0.00012436 Iterations, force evaluations = 379 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24266 | 0.24266 | 0.24266 | 0.0 | 67.69 Neigh | 0.071678 | 0.071678 | 0.071678 | 0.0 | 19.99 Comm | 0.014296 | 0.014296 | 0.014296 | 0.0 | 3.99 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.10 Other | | 0.02944 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 176 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736153 -452.72868 -452.72868 -153.0611 27.577502 -24.3446 -462.41622 -452.72868 0 736200 -452.72992 -452.72992 67.069897 85.060551 49.039211 67.109929 -452.72992 0 736300 -452.72997 -452.72997 -44.038198 -53.945738 -50.822925 -27.345932 -452.72997 0 736400 -452.72998 -452.72998 2.3672053 5.4969747 1.5434408 0.061200271 -452.72998 0 736500 -452.72999 -452.72999 0.38653879 0.27321074 0.18873096 0.69767466 -452.72999 0 736600 -452.72999 -452.72999 -0.0054079177 -3.329902e-05 0.020952323 -0.037142777 -452.72999 0 736700 -452.72999 -452.72999 0.12236715 0.082034675 0.12281556 0.16225121 -452.72999 0 736800 -452.72999 -452.72999 -0.0012945963 -0.0017060045 0.0017235131 -0.0039012974 -452.72999 0 736900 -452.72999 -452.72999 -0.00055638716 0.001101666 -0.00062364776 -0.0021471797 -452.72999 0 736980 -452.72999 -452.72999 3.5745682e-06 3.4215254e-06 2.9317851e-06 4.3703941e-06 -452.72999 0 Loop time of 0.750398 on 1 procs for 827 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 = -452.728680988 -452.729988604 -452.729988604 Force two-norm initial, final = 0.511846 6.82252e-09 Force max component initial, final = 0.491882 4.6496e-09 Final line search alpha, max atom move = 1 4.6496e-09 Iterations, force evaluations = 827 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56578 | 0.56578 | 0.56578 | 0.0 | 75.40 Neigh | 0.085676 | 0.085676 | 0.085676 | 0.0 | 11.42 Comm | 0.027585 | 0.027585 | 0.027585 | 0.0 | 3.68 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.11 Other | | 0.07038 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 207 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736980 -452.78197 -452.78197 -73.707389 14.872151 59.033546 -295.02786 -452.78197 0 737000 -452.78296 -452.78296 -1.618575 54.459352 67.584394 -126.89947 -452.78296 0 737100 -452.78342 -452.78342 -12.970265 -21.238734 -22.155149 4.4830881 -452.78342 0 737200 -452.78345 -452.78345 -0.91013506 -0.31410943 0.018657827 -2.4349536 -452.78345 0 737300 -452.78345 -452.78345 -0.059565459 0.4500262 -0.032377073 -0.5963455 -452.78345 0 737400 -452.78345 -452.78345 -0.42677139 -0.60325013 -0.65354061 -0.023523417 -452.78345 0 737500 -452.78345 -452.78345 0.85126157 0.93795706 0.74139055 0.8744371 -452.78345 0 737600 -452.78345 -452.78345 -0.069950654 0.024144629 0.053836648 -0.28783324 -452.78345 0 737700 -452.78345 -452.78345 -0.0066752647 -0.00093683541 -0.0058494115 -0.013239547 -452.78345 0 737800 -452.78345 -452.78345 0.0067481934 0.010044494 0.017384622 -0.0071845352 -452.78345 0 737900 -452.78345 -452.78345 -0.0025025296 -0.0013277826 -0.0024676474 -0.0037121587 -452.78345 0 738000 -452.78345 -452.78345 1.9621186e-06 -2.3114379e-05 -2.8741474e-05 5.7742208e-05 -452.78345 0 738100 -452.78345 -452.78345 4.2256051e-06 3.9277042e-06 3.126118e-06 5.6229932e-06 -452.78345 0 738200 -452.78345 -452.78345 -4.9570232e-08 -4.1252998e-08 -5.0977149e-08 -5.6480548e-08 -452.78345 0 738300 -452.78345 -452.78345 2.8472621e-09 1.0043701e-08 1.1468417e-08 -1.2970332e-08 -452.78345 0 738313 -452.78345 -452.78345 -1.6540831e-08 -5.7013614e-09 -8.5001238e-09 -3.5421007e-08 -452.78345 0 Loop time of 1.11244 on 1 procs for 1333 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 = -452.781974716 -452.783454026 -452.783454026 Force two-norm initial, final = 0.350577 3.99444e-11 Force max component initial, final = 0.313794 3.76788e-11 Final line search alpha, max atom move = 1 3.76788e-11 Iterations, force evaluations = 1333 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8743 | 0.8743 | 0.8743 | 0.0 | 78.59 Neigh | 0.095 | 0.095 | 0.095 | 0.0 | 8.54 Comm | 0.038022 | 0.038022 | 0.038022 | 0.0 | 3.42 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.12 Other | | 0.1035 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 244 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738313 -452.85483 -452.85483 -573.31835 -371.86465 -39.599139 -1308.4912 -452.85483 0 738400 -452.8628 -452.8628 75.377915 58.420246 42.324935 125.38856 -452.8628 0 738500 -452.86348 -452.86348 -15.433569 9.7568713 -30.415142 -25.642435 -452.86348 0 738600 -452.86358 -452.86358 -20.732068 -17.752872 -25.059499 -19.383832 -452.86358 0 738700 -452.86358 -452.86358 -0.15465327 2.7700949 0.85439932 -4.0884541 -452.86358 0 738800 -452.86359 -452.86359 1.6402407 9.7653062 0.61040617 -5.4549904 -452.86359 0 738900 -452.86359 -452.86359 0.1153247 0.57814436 1.1709008 -1.4030711 -452.86359 0 739000 -452.86359 -452.86359 2.3803465 -3.5139179 5.4352107 5.2197466 -452.86359 0 739100 -452.86359 -452.86359 -0.0002386148 -0.0060607602 0.0080629224 -0.0027180066 -452.86359 0 739200 -452.86359 -452.86359 0.0003926105 -0.00099576283 0.00023006726 0.001943527 -452.86359 0 739300 -452.86359 -452.86359 2.6707348e-07 -8.9496463e-07 5.0742202e-07 1.188763e-06 -452.86359 0 739400 -452.86359 -452.86359 2.4476613e-07 -1.5228468e-08 3.9203067e-07 3.574962e-07 -452.86359 0 739500 -452.86359 -452.86359 -2.2277926e-08 -2.1361841e-08 -2.423278e-08 -2.1239157e-08 -452.86359 0 739573 -452.86359 -452.86359 -1.3232222e-08 -3.7501144e-08 -3.1839607e-08 2.9644084e-08 -452.86359 0 Loop time of 1.13763 on 1 procs for 1260 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 = -452.854825088 -452.863587048 -452.863587048 Force two-norm initial, final = 1.46971 6.14126e-11 Force max component initial, final = 1.39154 3.98622e-11 Final line search alpha, max atom move = 1 3.98622e-11 Iterations, force evaluations = 1260 2535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84141 | 0.84141 | 0.84141 | 0.0 | 73.96 Neigh | 0.15071 | 0.15071 | 0.15071 | 0.0 | 13.25 Comm | 0.042171 | 0.042171 | 0.042171 | 0.0 | 3.71 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.11 Other | | 0.1019 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 368 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739573 -452.95467 -452.95467 -385.35064 -105.08197 -163.70545 -887.26449 -452.95467 0 739600 -452.95846 -452.95846 28.908961 37.532901 46.309591 2.8843891 -452.95846 0 739700 -452.95895 -452.95895 -41.79878 -61.631236 -17.829466 -45.935638 -452.95895 0 739800 -452.95902 -452.95902 -3.6224358 -3.8347425 -7.6923209 0.659756 -452.95902 0 739900 -452.95902 -452.95902 2.2185794 3.3475558 1.9672802 1.3409023 -452.95902 0 740000 -452.95902 -452.95902 -0.28278387 -0.43576187 -0.08977189 -0.32281785 -452.95902 0 740100 -452.95902 -452.95902 2.0127708 2.4447737 2.8964979 0.69704088 -452.95902 0 740200 -452.95902 -452.95902 0.14813491 0.19851562 0.10838228 0.13750684 -452.95902 0 740300 -452.95902 -452.95902 0.021946888 0.040415142 0.011535861 0.01388966 -452.95902 0 740400 -452.95902 -452.95902 0.00073395861 0.00063791462 0.00075599543 0.00080796578 -452.95902 0 740500 -452.95902 -452.95902 4.3379991e-05 3.6675243e-05 4.8369956e-05 4.5094774e-05 -452.95902 0 740600 -452.95902 -452.95902 2.4738543e-06 3.6626579e-06 -3.7569186e-06 7.5158238e-06 -452.95902 0 740700 -452.95902 -452.95902 1.5797403e-07 2.1370634e-07 1.6393949e-07 9.6276248e-08 -452.95902 0 740709 -452.95902 -452.95902 1.2706604e-07 1.1728146e-07 1.2652063e-07 1.3739604e-07 -452.95902 0 Loop time of 0.956804 on 1 procs for 1136 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 = -452.954669689 -452.959018683 -452.959018683 Force two-norm initial, final = 0.99281 2.60099e-10 Force max component initial, final = 0.943143 1.46092e-10 Final line search alpha, max atom move = 1 1.46092e-10 Iterations, force evaluations = 1136 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73264 | 0.73264 | 0.73264 | 0.0 | 76.57 Neigh | 0.10267 | 0.10267 | 0.10267 | 0.0 | 10.73 Comm | 0.033041 | 0.033041 | 0.033041 | 0.0 | 3.45 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.11 Other | | 0.08717 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 256 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740709 -453.04747 -453.04747 -238.87601 7.8906931 -112.66506 -611.85368 -453.04747 0 740800 -453.05003 -453.05003 -25.198656 -29.57243 -29.44986 -16.573678 -453.05003 0 740900 -453.05008 -453.05008 10.389684 13.806891 15.205923 2.1562374 -453.05008 0 741000 -453.05011 -453.05011 0.29518832 -0.74663177 0.098484269 1.5337124 -453.05011 0 741100 -453.05012 -453.05012 -0.49462492 -0.35385374 -0.47338221 -0.65663882 -453.05012 0 741200 -453.05012 -453.05012 0.062994862 -0.0884697 0.19945498 0.077999309 -453.05012 0 741300 -453.05012 -453.05012 0.010525384 -0.015339643 0.032767587 0.014148208 -453.05012 0 741400 -453.05012 -453.05012 0.011613243 0.025095635 0.0067491523 0.0029949416 -453.05012 0 741500 -453.05012 -453.05012 8.4559929e-05 -0.0022124536 0.00049704446 0.001969089 -453.05012 0 741600 -453.05012 -453.05012 9.478421e-06 3.908021e-06 6.5202213e-06 1.8007021e-05 -453.05012 0 741700 -453.05012 -453.05012 -2.3154934e-08 2.0300734e-07 2.7811563e-07 -5.5058778e-07 -453.05012 0 741743 -453.05012 -453.05012 -1.6143444e-08 -3.0606015e-08 -9.5819612e-09 -8.2423574e-09 -453.05012 0 Loop time of 0.921353 on 1 procs for 1034 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 = -453.047473846 -453.050115302 -453.050115302 Force two-norm initial, final = 0.69154 7.40138e-11 Force max component initial, final = 0.650232 3.25164e-11 Final line search alpha, max atom move = 1 3.25164e-11 Iterations, force evaluations = 1034 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69962 | 0.69962 | 0.69962 | 0.0 | 75.93 Neigh | 0.10303 | 0.10303 | 0.10303 | 0.0 | 11.18 Comm | 0.033565 | 0.033565 | 0.033565 | 0.0 | 3.64 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.11 Other | | 0.08395 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 258 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741743 -453.12808 -453.12808 -206.44564 54.590356 -301.15295 -372.77432 -453.12808 0 741800 -453.13009 -453.13009 46.659225 72.132724 88.358588 -20.513636 -453.13009 0 741900 -453.13021 -453.13021 55.034493 70.375091 55.005911 39.722475 -453.13021 0 742000 -453.13022 -453.13022 -2.1628356 0.2903556 1.6197632 -8.3986255 -453.13022 0 742100 -453.13022 -453.13022 -0.034516479 -0.14163048 -0.31534368 0.35342473 -453.13022 0 742200 -453.13023 -453.13023 3.7552142 4.2612109 3.8526822 3.1517496 -453.13023 0 742300 -453.13023 -453.13023 0.022820848 0.037882127 0.010624824 0.019955593 -453.13023 0 742338 -453.13023 -453.13023 0.033545593 0.055891028 0.042244515 0.0025012358 -453.13023 0 Loop time of 0.602356 on 1 procs for 595 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 = -453.128084446 -453.130226304 -453.130226304 Force two-norm initial, final = 0.544817 7.55335e-05 Force max component initial, final = 0.396107 5.93665e-05 Final line search alpha, max atom move = 1 5.93665e-05 Iterations, force evaluations = 595 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39493 | 0.39493 | 0.39493 | 0.0 | 65.56 Neigh | 0.13416 | 0.13416 | 0.13416 | 0.0 | 22.27 Comm | 0.024363 | 0.024363 | 0.024363 | 0.0 | 4.04 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.04818 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 340 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742338 -453.19565 -453.19565 43.961679 197.58239 -237.74065 172.0433 -453.19565 0 742400 -453.19645 -453.19645 -0.51883039 -6.1776804 -6.463264 11.084453 -453.19645 0 742500 -453.19646 -453.19646 -9.1306286 -10.691276 -10.67248 -6.0281297 -453.19646 0 742600 -453.19646 -453.19646 -0.79535068 -0.93964903 -0.94955665 -0.49684636 -453.19646 0 742700 -453.19646 -453.19646 0.18554822 1.3662591 -1.0122664 0.20265201 -453.19646 0 742800 -453.19646 -453.19646 -0.32337588 -0.70085909 1.5758466 -1.8451152 -453.19646 0 742900 -453.19646 -453.19646 -0.0094902566 -0.029341002 -0.0036219748 0.0044922065 -453.19646 0 743000 -453.19646 -453.19646 -0.0037227299 -0.000764052 0.013964514 -0.024368652 -453.19646 0 743100 -453.19646 -453.19646 -0.0040980321 -0.0049856145 -0.0034119054 -0.0038965764 -453.19646 0 743111 -453.19646 -453.19646 2.3578072e-05 0.00041297234 -0.00011991838 -0.00022231974 -453.19646 0 Loop time of 0.65148 on 1 procs for 773 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 = -453.195649747 -453.196463966 -453.196463966 Force two-norm initial, final = 0.397359 1.69477e-06 Force max component initial, final = 0.252587 4.38668e-07 Final line search alpha, max atom move = 1 4.38668e-07 Iterations, force evaluations = 773 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49154 | 0.49154 | 0.49154 | 0.0 | 75.45 Neigh | 0.078146 | 0.078146 | 0.078146 | 0.0 | 12.00 Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 3.52 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.11 Other | | 0.05801 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 200 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743111 -453.24592 -453.24592 -258.38921 -85.092377 -161.32893 -528.74631 -453.24592 0 743200 -453.24757 -453.24757 0.61989557 -1.5088891 -3.4154775 6.7840533 -453.24757 0 743300 -453.24763 -453.24763 -21.261245 -36.875173 9.320392 -36.228954 -453.24763 0 743400 -453.24764 -453.24764 -1.7917305 -1.8947968 -2.3918428 -1.088552 -453.24764 0 743500 -453.24764 -453.24764 0.70604239 5.2654835 4.0090624 -7.1564188 -453.24764 0 743600 -453.24764 -453.24764 7.5029158 6.1498556 7.9795689 8.3793228 -453.24764 0 743700 -453.24764 -453.24764 -0.33625608 0.66590878 -0.87294498 -0.80173204 -453.24764 0 743800 -453.24764 -453.24764 5.4166288 2.9586825 7.4437267 5.8474771 -453.24764 0 743900 -453.24764 -453.24764 -1.1026908 -0.50508428 -0.39956386 -2.4034243 -453.24764 0 744000 -453.24764 -453.24764 0.0074371073 0.023613928 0.0043564317 -0.0056590378 -453.24764 0 744041 -453.24764 -453.24764 -0.024998976 -0.045455493 0.016702093 -0.046243529 -453.24764 0 Loop time of 0.836395 on 1 procs for 930 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 = -453.245918813 -453.247641945 -453.247641945 Force two-norm initial, final = 0.611044 7.22759e-05 Force max component initial, final = 0.561767 4.91374e-05 Final line search alpha, max atom move = 1 4.91374e-05 Iterations, force evaluations = 930 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61694 | 0.61694 | 0.61694 | 0.0 | 73.76 Neigh | 0.11366 | 0.11366 | 0.11366 | 0.0 | 13.59 Comm | 0.030501 | 0.030501 | 0.030501 | 0.0 | 3.65 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.12 Other | | 0.07418 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 278 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744041 -453.27564 -453.27564 -421.13822 -455.91683 -326.91937 -480.57846 -453.27564 0 744100 -453.27684 -453.27684 12.082182 17.674134 30.709451 -12.137037 -453.27684 0 744200 -453.2769 -453.2769 -5.1187642 -5.7114315 -5.7719066 -3.8729544 -453.2769 0 744300 -453.27691 -453.27691 0.095313251 1.2897482 -0.3686629 -0.63514558 -453.27691 0 744400 -453.27691 -453.27691 -0.22097474 0.65888809 -0.30360583 -1.0182065 -453.27691 0 744500 -453.27691 -453.27691 0.79018424 1.913911 0.10457318 0.35206849 -453.27691 0 744600 -453.27691 -453.27691 0.017106466 -0.032803047 0.036036693 0.04808575 -453.27691 0 744700 -453.27691 -453.27691 0.021367267 -0.00097688024 -0.025696351 0.090775031 -453.27691 0 744786 -453.27691 -453.27691 -0.0018867266 0.0053299411 0.0049993418 -0.015989463 -453.27691 0 Loop time of 0.645901 on 1 procs for 745 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 = -453.275641638 -453.276907197 -453.276907197 Force two-norm initial, final = 0.795388 1.87132e-05 Force max component initial, final = 0.510515 1.69838e-05 Final line search alpha, max atom move = 1 1.69838e-05 Iterations, force evaluations = 745 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49631 | 0.49631 | 0.49631 | 0.0 | 76.84 Neigh | 0.064405 | 0.064405 | 0.064405 | 0.0 | 9.97 Comm | 0.023436 | 0.023436 | 0.023436 | 0.0 | 3.63 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.11 Other | | 0.06087 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 149 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744786 -453.284 -453.284 -150.06025 -240.03476 -45.109675 -165.03632 -453.284 0 744800 -453.2841 -453.2841 12.364303 19.099428 18.568653 -0.5751726 -453.2841 0 744900 -453.28413 -453.28413 2.500946 -0.095618008 7.2519995 0.34645667 -453.28413 0 745000 -453.28413 -453.28413 -0.53910306 -0.48557227 -0.81097969 -0.32075722 -453.28413 0 745100 -453.28413 -453.28413 -0.026753194 -0.011538941 -0.041906684 -0.026813958 -453.28413 0 745198 -453.28413 -453.28413 -0.050460737 -0.019550599 -0.060907675 -0.070923937 -453.28413 0 Loop time of 0.3533 on 1 procs for 412 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 = -453.283996501 -453.284129778 -453.284129778 Force two-norm initial, final = 0.315525 0.000102993 Force max component initial, final = 0.254933 7.53231e-05 Final line search alpha, max atom move = 1 7.53231e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27304 | 0.27304 | 0.27304 | 0.0 | 77.28 Neigh | 0.034738 | 0.034738 | 0.034738 | 0.0 | 9.83 Comm | 0.012433 | 0.012433 | 0.012433 | 0.0 | 3.52 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.11 Other | | 0.03262 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3837 ave 3837 max 3837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 92 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745198 -453.26638 -453.26638 183.69395 -121.96675 174.30865 498.73995 -453.26638 0 745200 -453.26647 -453.26647 -163.68378 -150.85302 -107.13949 -233.05883 -453.26647 0 745300 -453.26697 -453.26697 -4.577851 -0.13220293 0.6561948 -14.257545 -453.26697 0 745400 -453.26698 -453.26698 15.999371 10.3309 14.124304 23.54291 -453.26698 0 745500 -453.26699 -453.26699 3.631444 2.432341 2.4807803 5.9812107 -453.26699 0 745600 -453.267 -453.267 -1.6514411 10.0374 -0.088361717 -14.903362 -453.267 0 745700 -453.267 -453.267 -2.0536378 -1.3666548 -1.5140926 -3.2801661 -453.267 0 745800 -453.267 -453.267 1.1970022 2.5789018 -0.87674191 1.8888469 -453.267 0 745900 -453.267 -453.267 0.17717167 -0.0053944409 0.2261554 0.31075407 -453.267 0 745948 -453.267 -453.267 -0.036389407 -0.041207594 0.0027648927 -0.07072552 -453.267 0 Loop time of 0.755018 on 1 procs for 750 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 = -453.266384288 -453.267000794 -453.267000794 Force two-norm initial, final = 0.580382 9.87242e-05 Force max component initial, final = 0.529657 7.50955e-05 Final line search alpha, max atom move = 1 7.50955e-05 Iterations, force evaluations = 750 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51347 | 0.51347 | 0.51347 | 0.0 | 68.01 Neigh | 0.14752 | 0.14752 | 0.14752 | 0.0 | 19.54 Comm | 0.029925 | 0.029925 | 0.029925 | 0.0 | 3.96 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.10 Other | | 0.06322 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 350 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745948 -453.22863 -453.22863 -142.5276 -196.80208 -3.1718586 -227.60886 -453.22863 0 746000 -453.22909 -453.22909 -2.600646 6.264863 0.27573696 -14.342538 -453.22909 0 746100 -453.22918 -453.22918 -3.4595884 -2.3104491 -1.852093 -6.2162232 -453.22918 0 746200 -453.2292 -453.2292 4.0348447 3.698196 4.158519 4.2478191 -453.2292 0 746300 -453.22921 -453.22921 3.2558207 4.6066158 6.4951141 -1.3342679 -453.22921 0 746400 -453.22922 -453.22922 -4.2951498 -1.7534723 -5.9115401 -5.220437 -453.22922 0 746500 -453.22922 -453.22922 3.1089788 2.0372292 4.3329077 2.9567995 -453.22922 0 746600 -453.22922 -453.22922 4.6223382 1.8314506 5.3558079 6.679756 -453.22922 0 746700 -453.22923 -453.22923 -0.007516677 -0.012274296 -0.0020831572 -0.0081925776 -453.22923 0 746800 -453.22923 -453.22923 -0.0059648267 -0.010991664 0.008330141 -0.015232957 -453.22923 0 746900 -453.22923 -453.22923 -0.0068801515 0.0032688984 -0.0093497258 -0.014559627 -453.22923 0 747000 -453.22923 -453.22923 -0.0021384229 -0.0017762327 -0.0027450472 -0.0018939888 -453.22923 0 747100 -453.22923 -453.22923 -3.4970354e-05 -9.99322e-05 -5.5244917e-05 5.0266054e-05 -453.22923 0 747186 -453.22923 -453.22923 -8.5104765e-06 -8.8871343e-06 -7.8865209e-06 -8.7577743e-06 -453.22923 0 Loop time of 1.06373 on 1 procs for 1238 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 = -453.228631148 -453.229225065 -453.229225065 Force two-norm initial, final = 0.326464 1.72788e-08 Force max component initial, final = 0.241736 9.43872e-09 Final line search alpha, max atom move = 1 9.43872e-09 Iterations, force evaluations = 1238 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79272 | 0.79272 | 0.79272 | 0.0 | 74.52 Neigh | 0.13676 | 0.13676 | 0.13676 | 0.0 | 12.86 Comm | 0.03831 | 0.03831 | 0.03831 | 0.0 | 3.60 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.11 Other | | 0.09459 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 350 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747186 -453.18121 -453.18121 -76.459829 -136.66971 18.692989 -111.40276 -453.18121 0 747200 -453.18152 -453.18152 19.079379 -10.649122 -20.1396 88.026858 -453.18152 0 747300 -453.18155 -453.18155 -4.6956224 -4.968448 -5.0379491 -4.0804702 -453.18155 0 747400 -453.18155 -453.18155 0.32898475 -1.4883136 1.7256951 0.74957278 -453.18155 0 747500 -453.18155 -453.18155 -14.366075 -8.7250372 -17.300964 -17.072222 -453.18155 0 747600 -453.18155 -453.18155 2.7202932 1.3789262 4.8378897 1.9440636 -453.18155 0 747700 -453.18155 -453.18155 6.3678601 1.3272225 7.6809534 10.095404 -453.18155 0 747800 -453.18155 -453.18155 -0.007512528 -0.018449777 -0.013116697 0.0090288901 -453.18155 0 747900 -453.18155 -453.18155 0.0032596569 0.0035538093 0.0026261992 0.003598962 -453.18155 0 748000 -453.18155 -453.18155 7.3711243e-06 2.4633377e-05 -8.0180183e-05 7.7660178e-05 -453.18155 0 748100 -453.18155 -453.18155 1.7228806e-07 8.9772833e-07 -7.0565496e-07 3.2479082e-07 -453.18155 0 748200 -453.18155 -453.18155 2.2745352e-07 1.5310142e-07 2.8775824e-07 2.4150091e-07 -453.18155 0 748300 -453.18155 -453.18155 3.0761247e-09 5.5123332e-09 1.0110634e-08 -6.3945932e-09 -453.18155 0 748327 -453.18155 -453.18155 -9.6672399e-09 -7.8417901e-11 -5.7928286e-09 -2.3130473e-08 -453.18155 0 Loop time of 0.99269 on 1 procs for 1141 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 = -453.181213168 -453.181553627 -453.181553627 Force two-norm initial, final = 0.207497 2.68669e-11 Force max component initial, final = 0.145141 2.45646e-11 Final line search alpha, max atom move = 1 2.45646e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79323 | 0.79323 | 0.79323 | 0.0 | 79.91 Neigh | 0.066876 | 0.066876 | 0.066876 | 0.0 | 6.74 Comm | 0.03382 | 0.03382 | 0.03382 | 0.0 | 3.41 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.12 Other | | 0.0973 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 158 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748327 -453.12646 -453.12646 83.821447 -51.92409 88.923279 214.46515 -453.12646 0 748400 -453.12725 -453.12725 -1.0401399 -0.55705369 0.69466768 -3.2580336 -453.12725 0 748500 -453.12725 -453.12725 -9.203608 -9.1100572 -9.3448652 -9.1559017 -453.12725 0 748600 -453.12726 -453.12726 -2.5219932 -2.7241633 -2.9287928 -1.9130234 -453.12726 0 748700 -453.12726 -453.12726 -0.54240291 1.8999414 1.557462 -5.0846122 -453.12726 0 748800 -453.12726 -453.12726 0.11392607 -0.045878176 0.30009301 0.087563362 -453.12726 0 748900 -453.12726 -453.12726 0.13861356 0.28651699 0.024736909 0.10458677 -453.12726 0 749000 -453.12726 -453.12726 0.049473135 0.10386293 -0.0093981385 0.053954608 -453.12726 0 749100 -453.12726 -453.12726 0.00017952215 0.0015767622 8.2532617e-05 -0.0011207284 -453.12726 0 749200 -453.12726 -453.12726 0.00014865546 9.4978668e-05 0.00014390539 0.00020708232 -453.12726 0 749300 -453.12726 -453.12726 8.159831e-08 -7.1847093e-08 1.7805495e-07 1.3858708e-07 -453.12726 0 Loop time of 0.824081 on 1 procs for 973 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 = -453.126462399 -453.127260194 -453.127260194 Force two-norm initial, final = 0.28134 1.91635e-09 Force max component initial, final = 0.227751 4.56427e-10 Final line search alpha, max atom move = 1 4.56427e-10 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63561 | 0.63561 | 0.63561 | 0.0 | 77.13 Neigh | 0.083699 | 0.083699 | 0.083699 | 0.0 | 10.16 Comm | 0.028642 | 0.028642 | 0.028642 | 0.0 | 3.48 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.11 Other | | 0.07507 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 210 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749300 -453.06963 -453.06963 168.51661 23.744186 113.48177 368.32387 -453.06963 0 749400 -453.0708 -453.0708 -7.6737131 -7.8687884 -7.9384306 -7.2139203 -453.0708 0 749500 -453.07082 -453.07082 0.35066087 0.36114616 0.41354293 0.2772935 -453.07082 0 749600 -453.07082 -453.07082 0.26486357 0.38549763 0.71324158 -0.3041485 -453.07082 0 749700 -453.07082 -453.07082 -0.059164293 -0.27036107 0.011977426 0.080890764 -453.07082 0 749800 -453.07082 -453.07082 -0.0017118146 -0.0016281465 -0.0018087784 -0.001698519 -453.07082 0 749900 -453.07082 -453.07082 3.0699186e-06 2.5290102e-05 5.6350094e-05 -7.2430441e-05 -453.07082 0 750000 -453.07082 -453.07082 -5.6568166e-09 -5.0060743e-08 -6.7040927e-08 1.0013122e-07 -453.07082 0 750076 -453.07082 -453.07082 6.4164911e-08 2.2260188e-08 1.1548835e-07 5.4746199e-08 -453.07082 0 Loop time of 0.637933 on 1 procs for 776 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 = -453.069631187 -453.070819057 -453.070819057 Force two-norm initial, final = 0.434019 1.39244e-10 Force max component initial, final = 0.391164 1.22665e-10 Final line search alpha, max atom move = 1 1.22665e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49589 | 0.49589 | 0.49589 | 0.0 | 77.73 Neigh | 0.059427 | 0.059427 | 0.059427 | 0.0 | 9.32 Comm | 0.022313 | 0.022313 | 0.022313 | 0.0 | 3.50 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.11 Other | | 0.05945 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 140 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750076 -453.01627 -453.01627 275.65107 217.40245 141.63581 467.91495 -453.01627 0 750100 -453.01765 -453.01765 -42.732759 0.12072505 -115.94512 -12.373882 -453.01765 0 750200 -453.01777 -453.01777 34.32027 7.6833355 9.1388413 86.138634 -453.01777 0 750300 -453.01779 -453.01779 0.48670264 0.61354647 0.33137251 0.51518892 -453.01779 0 750400 -453.01779 -453.01779 0.0064410465 -0.027176364 0.037157034 0.0093424697 -453.01779 0 750500 -453.01779 -453.01779 -0.092495967 0.084075602 -0.30433575 -0.057227756 -453.01779 0 750600 -453.01779 -453.01779 -0.0066975029 -0.0053731767 -0.0075977112 -0.0071216208 -453.01779 0 750677 -453.01779 -453.01779 0.00038464648 0.00031441297 0.00059017379 0.00024935266 -453.01779 0 Loop time of 0.521093 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.016266496 -453.017792723 -453.017792723 Force two-norm initial, final = 0.588991 7.62717e-07 Force max component initial, final = 0.496981 6.27003e-07 Final line search alpha, max atom move = 1 6.27003e-07 Iterations, force evaluations = 601 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38434 | 0.38434 | 0.38434 | 0.0 | 73.76 Neigh | 0.071993 | 0.071993 | 0.071993 | 0.0 | 13.82 Comm | 0.018773 | 0.018773 | 0.018773 | 0.0 | 3.60 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.11 Other | | 0.04528 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 180 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 : 750677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750677 -452.97749 -452.97749 356.47406 409.75666 157.07663 502.5889 -452.97749 0 750700 -452.97874 -452.97874 -185.88896 -208.15063 -215.51064 -134.00562 -452.97874 0 750800 -452.979 -452.979 1.5829897 -0.06500185 -0.2893671 5.103338 -452.979 0 750900 -452.97904 -452.97904 -5.4563316 -3.8588031 -2.0578243 -10.452367 -452.97904 0 751000 -452.97904 -452.97904 3.1331538 3.7610815 4.1009052 1.5374746 -452.97904 0 751100 -452.97904 -452.97904 -0.79444899 -1.7402383 -0.84315294 0.20004424 -452.97904 0 751200 -452.97904 -452.97904 -0.01694105 -0.0060244709 -0.014367248 -0.030431429 -452.97904 0 751300 -452.97904 -452.97904 -0.099323578 -0.15014445 0.0030460069 -0.15087229 -452.97904 0 751400 -452.97904 -452.97904 -0.00072632608 -0.002250389 -0.001384628 0.0014560387 -452.97904 0 751464 -452.97904 -452.97904 -4.0563324e-05 -6.5369244e-05 -0.00016564832 0.00010932759 -452.97904 0 Loop time of 0.699669 on 1 procs for 787 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 = -452.977494841 -452.979038778 -452.979038778 Force two-norm initial, final = 0.725061 2.54338e-07 Force max component initial, final = 0.533894 1.76028e-07 Final line search alpha, max atom move = 1 1.76028e-07 Iterations, force evaluations = 787 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51255 | 0.51255 | 0.51255 | 0.0 | 73.26 Neigh | 0.099111 | 0.099111 | 0.099111 | 0.0 | 14.17 Comm | 0.025338 | 0.025338 | 0.025338 | 0.0 | 3.62 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.11 Other | | 0.06177 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 250 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751464 -452.94453 -452.94453 160.61468 73.430314 63.649289 344.76443 -452.94453 0 751500 -452.94511 -452.94511 -90.857637 -135.01619 -145.24994 7.6932278 -452.94511 0 751600 -452.94518 -452.94518 -14.638734 -6.787379 -2.4029094 -34.725912 -452.94518 0 751700 -452.94518 -452.94518 0.23935949 0.68424929 -0.57014716 0.60397634 -452.94518 0 751800 -452.94518 -452.94518 -0.024521142 -0.098804504 0.23511041 -0.20986934 -452.94518 0 751900 -452.94518 -452.94518 -0.0084902939 0.0060917028 -0.015799513 -0.015763071 -452.94518 0 752000 -452.94518 -452.94518 -0.0015679914 -8.6355095e-05 -0.0024565631 -0.002161056 -452.94518 0 752001 -452.94518 -452.94518 0.00025099061 0.00058688493 -0.00014295216 0.00030903906 -452.94518 0 Loop time of 0.483561 on 1 procs for 537 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 = -452.944530264 -452.945177312 -452.945177312 Force two-norm initial, final = 0.392569 9.87108e-07 Force max component initial, final = 0.366308 6.23626e-07 Final line search alpha, max atom move = 1 6.23626e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35472 | 0.35472 | 0.35472 | 0.0 | 73.36 Neigh | 0.067199 | 0.067199 | 0.067199 | 0.0 | 13.90 Comm | 0.017644 | 0.017644 | 0.017644 | 0.0 | 3.65 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.11 Other | | 0.04329 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 152 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 : 752001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752001 -452.91785 -452.91785 249.11403 350.02113 50.452937 346.86803 -452.91785 0 752100 -452.91847 -452.91847 -26.306397 -33.661377 -21.66912 -23.588694 -452.91847 0 752200 -452.9185 -452.9185 -0.34042165 0.62295025 -1.5577025 -0.086512732 -452.9185 0 752300 -452.9185 -452.9185 3.1780194 5.1071669 3.3647389 1.0621525 -452.9185 0 752400 -452.9185 -452.9185 -0.32631186 -0.92063193 -0.048039251 -0.01026439 -452.9185 0 752500 -452.9185 -452.9185 0.36799273 0.50322935 0.29180646 0.30894238 -452.9185 0 752600 -452.9185 -452.9185 0.036838579 0.010669196 0.047818087 0.052028453 -452.9185 0 752700 -452.9185 -452.9185 0.0018805705 0.0036151401 0.0010603881 0.00096618339 -452.9185 0 752800 -452.9185 -452.9185 -1.7916488e-05 -0.00013385039 6.0857089e-05 1.9243838e-05 -452.9185 0 752853 -452.9185 -452.9185 4.1808689e-07 -4.1919194e-06 2.8760813e-06 2.5700987e-06 -452.9185 0 Loop time of 0.700622 on 1 procs for 852 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 = -452.917847953 -452.918501772 -452.918501772 Force two-norm initial, final = 0.534059 6.87054e-09 Force max component initial, final = 0.371928 4.45393e-09 Final line search alpha, max atom move = 1 4.45393e-09 Iterations, force evaluations = 852 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53539 | 0.53539 | 0.53539 | 0.0 | 76.42 Neigh | 0.074865 | 0.074865 | 0.074865 | 0.0 | 10.69 Comm | 0.024955 | 0.024955 | 0.024955 | 0.0 | 3.56 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.11 Other | | 0.06445 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 192 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752853 -452.90631 -452.90631 188.7183 281.10873 27.255493 257.79069 -452.90631 0 752900 -452.90657 -452.90657 -2.62521 -2.826568 -12.73841 7.6893484 -452.90657 0 753000 -452.9066 -452.9066 -0.27529214 -0.03534567 1.0802085 -1.8707392 -452.9066 0 753100 -452.9066 -452.9066 -1.4310299 -1.0119511 -1.3228722 -1.9582664 -452.9066 0 753200 -452.9066 -452.9066 0.56755558 0.17930014 0.39550053 1.1278661 -452.9066 0 753300 -452.9066 -452.9066 0.37434888 -0.19784846 -0.16180704 1.4827022 -452.9066 0 753400 -452.9066 -452.9066 0.3165885 0.34814738 0.20118072 0.4004374 -452.9066 0 753500 -452.9066 -452.9066 -0.032660618 -0.03594256 -0.025494415 -0.036544878 -452.9066 0 753600 -452.9066 -452.9066 -0.001362029 0.0025660042 0.00040752627 -0.0070596174 -452.9066 0 753700 -452.9066 -452.9066 -0.00017843075 -0.0010066838 0.0017931587 -0.0013217671 -452.9066 0 753800 -452.9066 -452.9066 -0.00010006206 -6.9481767e-05 -0.000114948 -0.0001157564 -452.9066 0 753900 -452.9066 -452.9066 8.7590037e-07 1.0022624e-06 7.8515632e-07 8.4028238e-07 -452.9066 0 754000 -452.9066 -452.9066 7.0710459e-08 1.1939056e-07 4.4913688e-08 4.7827133e-08 -452.9066 0 754043 -452.9066 -452.9066 1.1453867e-08 6.8306578e-10 3.1461823e-08 2.2167117e-09 -452.9066 0 Loop time of 0.960393 on 1 procs for 1190 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 = -452.906307487 -452.906603637 -452.906603637 Force two-norm initial, final = 0.410104 3.73152e-11 Force max component initial, final = 0.298744 3.34439e-11 Final line search alpha, max atom move = 1 3.34439e-11 Iterations, force evaluations = 1190 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7703 | 0.7703 | 0.7703 | 0.0 | 80.21 Neigh | 0.064625 | 0.064625 | 0.064625 | 0.0 | 6.73 Comm | 0.032491 | 0.032491 | 0.032491 | 0.0 | 3.38 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.12 Other | | 0.09164 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 164 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754043 -452.89608 -452.89608 -13.624513 -138.27748 -11.822962 109.2269 -452.89608 0 754100 -452.89614 -452.89614 8.1054616 12.309399 13.105122 -1.0981364 -452.89614 0 754200 -452.89615 -452.89615 0.137288 -0.26189776 -0.23185391 0.90561568 -452.89615 0 754300 -452.89615 -452.89615 -0.23910952 -1.898561 -2.2662068 3.4474392 -452.89615 0 754400 -452.89615 -452.89615 0.58641165 0.16870579 1.2472444 0.34328472 -452.89615 0 754500 -452.89615 -452.89615 -0.20634397 0.0025612364 -0.15554051 -0.46605265 -452.89615 0 754600 -452.89615 -452.89615 -4.7466033 -1.7176142 -4.525509 -7.9966868 -452.89615 0 754700 -452.89615 -452.89615 0.01202372 0.034684642 -0.013039445 0.014425962 -452.89615 0 754720 -452.89615 -452.89615 0.013046407 -0.018414684 0.037835271 0.019718635 -452.89615 0 Loop time of 0.566212 on 1 procs for 677 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 = -452.896084243 -452.89614707 -452.89614707 Force two-norm initial, final = 0.189077 5.03376e-05 Force max component initial, final = 0.146967 4.02124e-05 Final line search alpha, max atom move = 1 4.02124e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46048 | 0.46048 | 0.46048 | 0.0 | 81.33 Neigh | 0.028933 | 0.028933 | 0.028933 | 0.0 | 5.11 Comm | 0.019041 | 0.019041 | 0.019041 | 0.0 | 3.36 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.13 Other | | 0.05691 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 79 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 : 754720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754720 -452.89989 -452.89989 -151.43817 -477.10911 -26.987191 49.781795 -452.89989 0 754800 -452.90017 -452.90017 1.5956319 5.1260341 0.5262365 -0.86537486 -452.90017 0 754900 -452.90017 -452.90017 -0.16723161 -0.5001462 -0.53618086 0.53463222 -452.90017 0 755000 -452.90017 -452.90017 0.58851118 -0.4480598 0.58353324 1.6300601 -452.90017 0 755100 -452.90017 -452.90017 0.4422952 0.38212958 0.5689277 0.37582832 -452.90017 0 755200 -452.90017 -452.90017 0.0067301841 -0.026911639 0.0015340043 0.045568187 -452.90017 0 755300 -452.90017 -452.90017 0.026037946 0.011665955 0.050940684 0.015507199 -452.90017 0 755347 -452.90017 -452.90017 -0.0271559 -0.049628206 -0.026649172 -0.0051903213 -452.90017 0 Loop time of 0.509694 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 = -452.899889037 -452.900173083 -452.900173083 Force two-norm initial, final = 0.514899 6.18658e-05 Force max component initial, final = 0.507091 5.27625e-05 Final line search alpha, max atom move = 1 5.27625e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4221 | 0.4221 | 0.4221 | 0.0 | 82.81 Neigh | 0.018493 | 0.018493 | 0.018493 | 0.0 | 3.63 Comm | 0.016792 | 0.016792 | 0.016792 | 0.0 | 3.29 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.13 Other | | 0.05156 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 52 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755347 -452.91461 -452.91461 98.778574 -30.855242 8.4079227 318.78304 -452.91461 0 755400 -452.91498 -452.91498 -12.599631 5.3248335 23.92241 -67.046137 -452.91498 0 755500 -452.91504 -452.91504 -2.9172257 -26.41618 -4.4356786 22.100182 -452.91504 0 755600 -452.91505 -452.91505 8.5623154 10.989047 11.459413 3.2384857 -452.91505 0 755700 -452.91506 -452.91506 0.68342752 0.33342661 0.22940119 1.4874548 -452.91506 0 755800 -452.91506 -452.91506 -3.9816509 0.71330298 -5.578531 -7.0797248 -452.91506 0 755900 -452.91506 -452.91506 1.4320545 -3.159316 1.9298949 5.5255846 -452.91506 0 756000 -452.91506 -452.91506 0.010920928 -4.4593492 -1.5599383 6.0520503 -452.91506 0 756100 -452.91507 -452.91507 0.2538971 -0.023853381 0.54980483 0.23573984 -452.91507 0 756200 -452.91507 -452.91507 -0.076972389 -0.11362365 -0.0335993 -0.083694217 -452.91507 0 756277 -452.91507 -452.91507 0.065533184 0.069402834 0.071155622 0.056041097 -452.91507 0 Loop time of 0.817891 on 1 procs for 930 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 = -452.914610819 -452.915066584 -452.915066584 Force two-norm initial, final = 0.345925 0.000126154 Force max component initial, final = 0.338789 7.56356e-05 Final line search alpha, max atom move = 1 7.56356e-05 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58081 | 0.58081 | 0.58081 | 0.0 | 71.01 Neigh | 0.13571 | 0.13571 | 0.13571 | 0.0 | 16.59 Comm | 0.030698 | 0.030698 | 0.030698 | 0.0 | 3.75 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.11 Other | | 0.0696 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 358 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756277 -452.93695 -452.93695 -71.837456 -129.08199 -75.456571 -10.973806 -452.93695 0 756300 -452.93779 -452.93779 45.759232 61.396252 75.58805 0.29339337 -452.93779 0 756400 -452.93799 -452.93799 -0.53622009 -7.3062855 -9.0204925 14.718118 -452.93799 0 756500 -452.93802 -452.93802 -1.1655786 2.9301786 4.92967 -11.356585 -452.93802 0 756600 -452.93808 -452.93808 3.1906317 4.8288237 4.6510617 0.092009872 -452.93808 0 756700 -452.93809 -452.93809 -4.8953914 -5.3260087 -4.0765819 -5.2835836 -452.93809 0 756800 -452.93809 -452.93809 8.0691843 6.2072774 7.1002856 10.89999 -452.93809 0 756900 -452.93809 -452.93809 0.52952247 0.35965358 1.1525997 0.076314072 -452.93809 0 757000 -452.93809 -452.93809 -0.1767124 -0.26359015 0.0490178 -0.31556484 -452.93809 0 757100 -452.93809 -452.93809 -0.66840508 -0.98533405 -0.011215955 -1.0086652 -452.93809 0 757200 -452.93809 -452.93809 -0.062508601 0.024320159 -0.049772781 -0.16207318 -452.93809 0 757300 -452.93809 -452.93809 -0.0084295462 0.017000568 -0.0032528361 -0.03903637 -452.93809 0 757400 -452.93809 -452.93809 0.00087063495 0.0010850606 0.0020078303 -0.000480986 -452.93809 0 757500 -452.93809 -452.93809 2.4120667e-06 -3.1337064e-06 1.8464085e-05 -8.0941782e-06 -452.93809 0 757600 -452.93809 -452.93809 6.6993141e-07 5.9872786e-07 6.3114948e-07 7.7991688e-07 -452.93809 0 757700 -452.93809 -452.93809 -7.4944375e-08 -6.7776886e-08 -1.3777551e-07 -1.9280724e-08 -452.93809 0 757768 -452.93809 -452.93809 -2.8395618e-09 -4.3311835e-09 1.2744272e-11 -4.2002462e-09 -452.93809 0 Loop time of 1.26649 on 1 procs for 1491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.936947097 -452.93808964 -452.93808964 Force two-norm initial, final = 0.190746 8.72929e-12 Force max component initial, final = 0.137196 4.60374e-12 Final line search alpha, max atom move = 1 4.60374e-12 Iterations, force evaluations = 1491 2989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94301 | 0.94301 | 0.94301 | 0.0 | 74.46 Neigh | 0.16155 | 0.16155 | 0.16155 | 0.0 | 12.76 Comm | 0.045901 | 0.045901 | 0.045901 | 0.0 | 3.62 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.10 Other | | 0.1144 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 384 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757768 -452.97024 -452.97024 -474.99554 -479.71999 -227.05 -718.21665 -452.97024 0 757800 -452.97254 -452.97254 68.328321 47.483941 106.12485 51.37617 -452.97254 0 757900 -452.97279 -452.97279 1.0585099 27.214583 -36.424738 12.385684 -452.97279 0 758000 -452.97282 -452.97282 -6.5032928 -4.5991489 -4.0426527 -10.868077 -452.97282 0 758100 -452.97284 -452.97284 0.83989542 1.0537287 1.1141999 0.35175758 -452.97284 0 758200 -452.97284 -452.97284 -4.3471927 -5.0720304 -4.9035831 -3.0659647 -452.97284 0 758300 -452.97284 -452.97284 1.5762488 1.2694238 1.1494529 2.3098696 -452.97284 0 758400 -452.97285 -452.97285 -0.041039209 -0.056997437 -0.060543269 -0.0055769216 -452.97285 0 758500 -452.97285 -452.97285 -0.051088079 -0.061367554 -0.047400907 -0.044495776 -452.97285 0 758600 -452.97285 -452.97285 0.045104002 0.021898587 0.067370916 0.046042502 -452.97285 0 758700 -452.97285 -452.97285 0.012804497 0.0096511874 0.017081402 0.0116809 -452.97285 0 758800 -452.97285 -452.97285 0.019793869 0.021766312 0.012013635 0.025601661 -452.97285 0 758900 -452.97285 -452.97285 -0.00049971597 0.00084403949 -0.0020303054 -0.00031288205 -452.97285 0 759000 -452.97285 -452.97285 -0.00021417659 -0.00016745322 -0.00015902762 -0.00031604892 -452.97285 0 759100 -452.97285 -452.97285 -9.3643874e-06 -8.4176815e-06 -7.8458227e-06 -1.1829658e-05 -452.97285 0 759200 -452.97285 -452.97285 -3.3933534e-07 -2.469297e-07 -2.9604042e-07 -4.7503589e-07 -452.97285 0 759281 -452.97285 -452.97285 2.3868975e-09 7.1690538e-08 -1.0717865e-07 4.2648803e-08 -452.97285 0 Loop time of 1.28567 on 1 procs for 1513 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 = -452.970236775 -452.972845255 -452.972845255 Force two-norm initial, final = 0.964884 1.52657e-10 Force max component initial, final = 0.763327 1.13861e-10 Final line search alpha, max atom move = 1 1.13861e-10 Iterations, force evaluations = 1513 3033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98084 | 0.98084 | 0.98084 | 0.0 | 76.29 Neigh | 0.13632 | 0.13632 | 0.13632 | 0.0 | 10.60 Comm | 0.045693 | 0.045693 | 0.045693 | 0.0 | 3.55 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.02 Modify | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 0.12 Other | | 0.121 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 344 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759281 -453.01096 -453.01096 -182.0318 -79.275448 -142.72632 -324.09363 -453.01096 0 759300 -453.01172 -453.01172 13.626656 8.9861901 -5.9363847 37.830163 -453.01172 0 759400 -453.01179 -453.01179 5.9730641 6.469989 5.2092329 6.2399705 -453.01179 0 759500 -453.0118 -453.0118 5.6826787 15.223392 10.801105 -8.9764609 -453.0118 0 759600 -453.01181 -453.01181 -5.7233515 -5.3457014 -3.2833714 -8.5409818 -453.01181 0 759700 -453.01181 -453.01181 5.1061867 5.9735543 7.6297027 1.7153031 -453.01181 0 759800 -453.01181 -453.01181 -1.8503602 1.8159656 -6.9706571 -0.39638893 -453.01181 0 759900 -453.01181 -453.01181 -0.28830201 -0.38267109 -0.36950824 -0.11272669 -453.01181 0 760000 -453.01181 -453.01181 -8.0175188 -13.062196 -0.17853822 -10.811823 -453.01181 0 760029 -453.01181 -453.01181 0.007932596 0.003691946 0.010073036 0.010032806 -453.01181 0 Loop time of 0.663215 on 1 procs for 748 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 = -453.010964828 -453.01181076 -453.01181076 Force two-norm initial, final = 0.405635 1.82764e-05 Force max component initial, final = 0.344361 1.07026e-05 Final line search alpha, max atom move = 1 1.07026e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47701 | 0.47701 | 0.47701 | 0.0 | 71.92 Neigh | 0.10092 | 0.10092 | 0.10092 | 0.0 | 15.22 Comm | 0.025323 | 0.025323 | 0.025323 | 0.0 | 3.82 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.11 Other | | 0.0591 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 258 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760029 -453.04703 -453.04703 -437.35466 -203.08855 -161.51179 -947.46362 -453.04703 0 760100 -453.05109 -453.05109 -24.692435 -14.790892 -13.057474 -46.228941 -453.05109 0 760200 -453.05144 -453.05144 -1.4634724 -14.574473 2.8574799 7.3265758 -453.05144 0 760300 -453.05157 -453.05157 -2.2956692 -4.2038468 0.98526743 -3.6684283 -453.05157 0 760400 -453.05158 -453.05158 7.0647693 11.058482 11.775247 -1.6394215 -453.05158 0 760500 -453.05158 -453.05158 1.5571148 0.92682822 2.4700471 1.2744691 -453.05158 0 760600 -453.05158 -453.05158 -0.0020282641 0.050877517 -0.13593659 0.078974278 -453.05158 0 760700 -453.05158 -453.05158 -0.37439619 -0.45272463 -0.5860665 -0.084397421 -453.05158 0 760719 -453.05158 -453.05158 0.0054129392 0.0054125347 0.014638358 -0.003812075 -453.05158 0 Loop time of 0.650129 on 1 procs for 690 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 = -453.047030875 -453.051581571 -453.051581571 Force two-norm initial, final = 1.05864 3.16617e-05 Force max component initial, final = 1.00664 1.55429e-05 Final line search alpha, max atom move = 1 1.55429e-05 Iterations, force evaluations = 690 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4379 | 0.4379 | 0.4379 | 0.0 | 67.36 Neigh | 0.1307 | 0.1307 | 0.1307 | 0.0 | 20.10 Comm | 0.026746 | 0.026746 | 0.026746 | 0.0 | 4.11 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.10 Other | | 0.05401 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 346 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760719 -453.09729 -453.09729 -278.30525 -34.177944 -141.52663 -659.21118 -453.09729 0 760800 -453.09911 -453.09911 -48.209988 -25.089992 -38.925558 -80.614413 -453.09911 0 760900 -453.09918 -453.09918 23.127473 32.574775 31.428953 5.3786915 -453.09918 0 761000 -453.09921 -453.09921 -9.7883698 -13.071866 -14.552799 -1.7404434 -453.09921 0 761100 -453.09921 -453.09921 4.8789476 2.1916036 15.414529 -2.9692903 -453.09921 0 761200 -453.09921 -453.09921 -1.1000046 -0.83402141 -0.87898634 -1.587006 -453.09921 0 761300 -453.09921 -453.09921 0.039385017 -0.030823985 0.054966467 0.094012568 -453.09921 0 761400 -453.09921 -453.09921 -0.81429132 -0.013562535 -1.3412663 -1.0880451 -453.09921 0 761500 -453.09921 -453.09921 -0.00053606729 -0.0033545582 -0.00081445326 0.0025608096 -453.09921 0 761600 -453.09921 -453.09921 -0.00023228661 -0.00024180574 -0.00024653798 -0.00020851612 -453.09921 0 761700 -453.09921 -453.09921 -9.1623459e-07 1.4844162e-05 -7.6554706e-06 -9.9373954e-06 -453.09921 0 761796 -453.09921 -453.09921 7.7315639e-07 -6.897153e-08 1.6872233e-06 7.0121741e-07 -453.09921 0 Loop time of 0.925025 on 1 procs for 1077 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 = -453.097287519 -453.09921271 -453.09921271 Force two-norm initial, final = 0.730635 1.99807e-09 Force max component initial, final = 0.700152 1.79158e-09 Final line search alpha, max atom move = 1 1.79158e-09 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68053 | 0.68053 | 0.68053 | 0.0 | 73.57 Neigh | 0.12488 | 0.12488 | 0.12488 | 0.0 | 13.50 Comm | 0.034305 | 0.034305 | 0.034305 | 0.0 | 3.71 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.11 Other | | 0.08406 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 306 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761796 -453.13829 -453.13829 -65.848089 135.74955 -101.71623 -231.5776 -453.13829 0 761800 -453.13835 -453.13835 -43.733604 1.3010986 38.683263 -171.18518 -453.13835 0 761900 -453.13875 -453.13875 -7.4029819 -11.368104 -9.5689993 -1.2718427 -453.13875 0 762000 -453.13876 -453.13876 9.9297001 3.6784575 16.522849 9.5877941 -453.13876 0 762100 -453.13876 -453.13876 0.26121749 1.1283895 -0.21971355 -0.1250235 -453.13876 0 762200 -453.13876 -453.13876 1.2313872 1.926304 1.6684045 0.099452966 -453.13876 0 762300 -453.13876 -453.13876 0.040788554 0.034718361 0.050785534 0.036861768 -453.13876 0 762400 -453.13876 -453.13876 0.011925471 0.013886645 0.045614442 -0.023724674 -453.13876 0 762500 -453.13876 -453.13876 0.0025983655 -0.011869974 0.088615562 -0.068950491 -453.13876 0 762600 -453.13876 -453.13876 -6.7431997e-05 -0.00024349804 0.00029874687 -0.00025754482 -453.13876 0 762700 -453.13876 -453.13876 -7.8216312e-07 -7.7703598e-06 -2.1023874e-06 7.5262579e-06 -453.13876 0 762800 -453.13876 -453.13876 -1.4335203e-07 -1.5131697e-07 -1.1022525e-07 -1.6851388e-07 -453.13876 0 762803 -453.13876 -453.13876 1.6771265e-08 7.9269417e-09 5.1150855e-08 -8.764003e-09 -453.13876 0 Loop time of 0.773311 on 1 procs for 1007 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.138291576 -453.13876239 -453.13876239 Force two-norm initial, final = 0.31549 1.15574e-10 Force max component initial, final = 0.245919 5.43203e-11 Final line search alpha, max atom move = 1 5.43203e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60535 | 0.60535 | 0.60535 | 0.0 | 78.28 Neigh | 0.066866 | 0.066866 | 0.066866 | 0.0 | 8.65 Comm | 0.02709 | 0.02709 | 0.02709 | 0.0 | 3.50 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.12 Other | | 0.0729 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 168 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762803 -453.1639 -453.1639 127.15037 272.78037 -46.13947 154.8102 -453.1639 0 762900 -453.1641 -453.1641 16.185631 31.025671 20.499806 -2.9685845 -453.1641 0 763000 -453.16411 -453.16411 -1.9068881 -1.5641343 -1.4771752 -2.6793546 -453.16411 0 763100 -453.16412 -453.16412 0.89477427 -2.2826291 -0.84279829 5.8097502 -453.16412 0 763200 -453.16412 -453.16412 -2.2302823 0.87377299 -4.1193444 -3.4452757 -453.16412 0 763300 -453.16412 -453.16412 -0.60970217 -0.73223238 -0.65944438 -0.43742975 -453.16412 0 763400 -453.16412 -453.16412 0.0020399023 -0.1197542 -0.070660261 0.19653416 -453.16412 0 763473 -453.16412 -453.16412 -0.011195554 -0.0017002487 -0.022518192 -0.0093682212 -453.16412 0 Loop time of 0.584288 on 1 procs for 670 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 = -453.163895071 -453.164124623 -453.164124623 Force two-norm initial, final = 0.338236 3.63327e-05 Force max component initial, final = 0.289661 2.39184e-05 Final line search alpha, max atom move = 1 2.39184e-05 Iterations, force evaluations = 670 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4286 | 0.4286 | 0.4286 | 0.0 | 73.35 Neigh | 0.081609 | 0.081609 | 0.081609 | 0.0 | 13.97 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 3.72 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.11 Other | | 0.05155 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 208 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763473 -453.17477 -453.17477 321.54908 394.62102 66.536676 503.48954 -453.17477 0 763500 -453.17557 -453.17557 -53.104847 -35.655637 -17.448523 -106.21038 -453.17557 0 763600 -453.17595 -453.17595 -33.541896 -69.218071 -19.529644 -11.877973 -453.17595 0 763700 -453.17603 -453.17603 -2.2044693 -0.87880319 -0.52450275 -5.2101018 -453.17603 0 763800 -453.17603 -453.17603 1.4928203 -2.4473623 3.6145615 3.3112617 -453.17603 0 763900 -453.17603 -453.17603 -0.38674499 -0.039201289 -0.46864688 -0.65238681 -453.17603 0 764000 -453.17603 -453.17603 0.24653085 0.21300238 0.20911666 0.31747351 -453.17603 0 764100 -453.17603 -453.17603 -0.42134903 -0.60741876 0.33694385 -0.99357217 -453.17603 0 764200 -453.17603 -453.17603 0.06094044 0.1783629 -0.063719242 0.068177663 -453.17603 0 764300 -453.17603 -453.17603 -0.039209566 -0.03479323 -0.088538809 0.0057033416 -453.17603 0 764341 -453.17603 -453.17603 0.013811388 0.0075114836 0.0079781674 0.025944513 -453.17603 0 Loop time of 0.697163 on 1 procs for 868 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 = -453.174772486 -453.176032856 -453.176032856 Force two-norm initial, final = 0.686646 3.55566e-05 Force max component initial, final = 0.534694 2.75472e-05 Final line search alpha, max atom move = 1 2.75472e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53785 | 0.53785 | 0.53785 | 0.0 | 77.15 Neigh | 0.066923 | 0.066923 | 0.066923 | 0.0 | 9.60 Comm | 0.025571 | 0.025571 | 0.025571 | 0.0 | 3.67 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.12 Other | | 0.06582 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764341 -453.17095 -453.17095 154.72353 307.44145 266.22583 -109.4967 -453.17095 0 764400 -453.17179 -453.17179 42.630543 30.702591 46.520178 50.668859 -453.17179 0 764500 -453.17192 -453.17192 -6.0969078 -8.0152329 -2.5298985 -7.745592 -453.17192 0 764600 -453.17193 -453.17193 2.3964958 0.41878803 -0.044011632 6.814711 -453.17193 0 764700 -453.17194 -453.17194 26.111822 30.313526 30.90957 17.11237 -453.17194 0 764800 -453.17196 -453.17196 -1.1169511 -1.667972 -0.79575202 -0.8871294 -453.17196 0 764900 -453.17196 -453.17196 1.2783784 2.6695012 0.95033647 0.21529753 -453.17196 0 765000 -453.17196 -453.17196 4.6384463 5.9874999 7.8481323 0.0797068 -453.17196 0 765100 -453.17197 -453.17197 0.046194975 0.19382811 1.7023593 -1.7576024 -453.17197 0 765200 -453.17197 -453.17197 1.2975839 0.41280507 0.37845533 3.1014914 -453.17197 0 765300 -453.17197 -453.17197 -0.19452076 -0.34852063 -0.07214 -0.16290165 -453.17197 0 765400 -453.17197 -453.17197 0.040731224 -0.021624703 -0.086533851 0.23035222 -453.17197 0 765500 -453.17197 -453.17197 0.19482278 0.24125347 0.22446969 0.11874519 -453.17197 0 765600 -453.17197 -453.17197 0.0060116616 0.00077505701 0.018325811 -0.0010658834 -453.17197 0 765700 -453.17197 -453.17197 0.0044276391 0.012251904 -0.013149301 0.014180315 -453.17197 0 765800 -453.17197 -453.17197 0.00084779278 0.0029764121 -0.00066395184 0.0002309181 -453.17197 0 765900 -453.17197 -453.17197 1.2310586e-06 1.0351509e-06 1.0598561e-06 1.5981689e-06 -453.17197 0 766000 -453.17197 -453.17197 -4.529311e-08 2.458864e-09 -2.8841976e-07 1.5008157e-07 -453.17197 0 766100 -453.17197 -453.17197 -7.4343958e-09 2.2616854e-08 -2.4552147e-08 -2.0367894e-08 -453.17197 0 766127 -453.17197 -453.17197 -3.9416964e-08 -5.0558812e-08 -2.8977745e-08 -3.8714334e-08 -453.17197 0 Loop time of 1.51944 on 1 procs for 1786 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 = -453.170950606 -453.171969124 -453.171969124 Force two-norm initial, final = 0.457349 7.46907e-11 Force max component initial, final = 0.326585 5.36994e-11 Final line search alpha, max atom move = 1 5.36994e-11 Iterations, force evaluations = 1786 3624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1399 | 1.1399 | 1.1399 | 0.0 | 75.02 Neigh | 0.18045 | 0.18045 | 0.18045 | 0.0 | 11.88 Comm | 0.056178 | 0.056178 | 0.056178 | 0.0 | 3.70 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.02 Modify | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.12 Other | | 0.1408 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 478 Dangerous builds = 365 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766127 -453.14983 -453.14983 36.73359 114.70519 159.24139 -163.74581 -453.14983 0 766200 -453.15043 -453.15043 -0.73759827 -3.8776524 0.56864435 1.0962132 -453.15043 0 766300 -453.15045 -453.15045 7.1839664 10.263313 3.0625091 8.2260771 -453.15045 0 766400 -453.15047 -453.15047 23.445633 21.351311 6.518696 42.466891 -453.15047 0 766500 -453.15047 -453.15047 -0.53729969 -0.85061898 -1.0331579 0.27187785 -453.15047 0 766600 -453.15048 -453.15048 0.16262788 1.5273116 -0.89193919 -0.14748881 -453.15048 0 766700 -453.15048 -453.15048 0.071029974 -0.30321539 -0.26787311 0.78417843 -453.15048 0 766800 -453.15048 -453.15048 -0.046644495 -0.048840411 -0.038360072 -0.052733001 -453.15048 0 766900 -453.15048 -453.15048 0.0062047155 0.0099952433 -0.00057005354 0.0091889568 -453.15048 0 766941 -453.15048 -453.15048 -0.00087359236 0.0030776397 -0.0077855355 0.0020871188 -453.15048 0 Loop time of 0.70866 on 1 procs for 814 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 = -453.149829245 -453.150476231 -453.150476231 Force two-norm initial, final = 0.290581 9.31955e-06 Force max component initial, final = 0.17395 8.26956e-06 Final line search alpha, max atom move = 1 8.26956e-06 Iterations, force evaluations = 814 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5168 | 0.5168 | 0.5168 | 0.0 | 72.93 Neigh | 0.099073 | 0.099073 | 0.099073 | 0.0 | 13.98 Comm | 0.027681 | 0.027681 | 0.027681 | 0.0 | 3.91 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.12 Other | | 0.06413 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 248 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766941 -453.10666 -453.10666 180.74148 66.13849 280.57568 195.51028 -453.10666 0 767000 -453.10786 -453.10786 11.503655 34.820685 9.6108887 -9.9206083 -453.10786 0 767100 -453.10788 -453.10788 -2.9820856 -1.9547981 -1.7963325 -5.1951261 -453.10788 0 767200 -453.10788 -453.10788 -5.8245563 1.6761909 3.0585904 -22.20845 -453.10788 0 767300 -453.10788 -453.10788 2.3558806 5.0493711 3.5004221 -1.4821512 -453.10788 0 767400 -453.10788 -453.10788 0.74786323 0.83777857 0.80544879 0.60036233 -453.10788 0 767500 -453.10788 -453.10788 0.064724022 0.16520623 0.047618012 -0.018652176 -453.10788 0 767600 -453.10788 -453.10788 0.0043461638 0.0041893048 0.00094971252 0.0078994741 -453.10788 0 767693 -453.10788 -453.10788 2.48491e-06 3.3006951e-05 -2.9373961e-05 3.8217402e-06 -453.10788 0 Loop time of 0.650118 on 1 procs for 752 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 = -453.106657142 -453.10788484 -453.10788484 Force two-norm initial, final = 0.400031 6.40955e-07 Force max component initial, final = 0.298061 2.67425e-07 Final line search alpha, max atom move = 1 2.67425e-07 Iterations, force evaluations = 752 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49889 | 0.49889 | 0.49889 | 0.0 | 76.74 Neigh | 0.062832 | 0.062832 | 0.062832 | 0.0 | 9.66 Comm | 0.023863 | 0.023863 | 0.023863 | 0.0 | 3.67 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.12 Other | | 0.06365 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767693 -453.04488 -453.04488 212.9626 50.501971 151.6711 436.71472 -453.04488 0 767700 -453.04648 -453.04648 -208.99981 -308.83576 -33.06202 -285.10166 -453.04648 0 767800 -453.04691 -453.04691 13.812364 19.934168 67.907272 -46.404348 -453.04691 0 767900 -453.04694 -453.04694 0.34365107 -0.50126952 -0.62788758 2.1601103 -453.04694 0 768000 -453.04695 -453.04695 7.3696977 7.7191345 8.8305846 5.5593739 -453.04695 0 768100 -453.04695 -453.04695 0.51713151 -0.94842788 -1.7785521 4.2783745 -453.04695 0 768200 -453.04696 -453.04696 -0.39348579 0.52850666 -0.010577489 -1.6983866 -453.04696 0 768300 -453.04696 -453.04696 0.15477249 0.0071924104 0.51106077 -0.053935697 -453.04696 0 768400 -453.04696 -453.04696 -0.012353505 -0.017217375 -0.016535707 -0.0033074342 -453.04696 0 768500 -453.04696 -453.04696 0.00075273729 -0.00075048753 0.0045176518 -0.0015089524 -453.04696 0 768600 -453.04696 -453.04696 3.5920368e-05 5.1770917e-05 6.9458778e-05 -1.3468592e-05 -453.04696 0 768646 -453.04696 -453.04696 2.1338784e-05 -5.2803105e-05 -2.6688568e-06 0.00011948831 -453.04696 0 Loop time of 0.862231 on 1 procs for 953 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 = -453.044884003 -453.046955547 -453.046955547 Force two-norm initial, final = 0.528378 1.42487e-07 Force max component initial, final = 0.463986 1.26938e-07 Final line search alpha, max atom move = 1 1.26938e-07 Iterations, force evaluations = 953 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64082 | 0.64082 | 0.64082 | 0.0 | 74.32 Neigh | 0.10723 | 0.10723 | 0.10723 | 0.0 | 12.44 Comm | 0.031987 | 0.031987 | 0.031987 | 0.0 | 3.71 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.03 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.11 Other | | 0.08101 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 266 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768646 -452.96812 -452.96812 186.15763 20.249396 -18.28815 556.51164 -452.96812 0 768700 -452.97032 -452.97032 -6.5826188 11.70284 44.863504 -76.314201 -452.97032 0 768800 -452.97041 -452.97041 16.196125 9.9367639 7.9684931 30.683118 -452.97041 0 768900 -452.97042 -452.97042 0.85573437 0.81394728 0.89162389 0.86163195 -452.97042 0 769000 -452.97042 -452.97042 -0.21537635 -0.193614 -0.20308147 -0.24943359 -452.97042 0 769100 -452.97042 -452.97042 -0.02308624 -0.050424305 -0.015559867 -0.0032745483 -452.97042 0 769200 -452.97042 -452.97042 0.0050741291 0.0061078564 -0.007093756 0.016208287 -452.97042 0 769300 -452.97042 -452.97042 3.1803194e-05 3.8816904e-05 5.225946e-05 4.333217e-06 -452.97042 0 769400 -452.97042 -452.97042 -7.425247e-07 -3.9475542e-07 -8.214486e-07 -1.0113701e-06 -452.97042 0 769447 -452.97042 -452.97042 -5.6964175e-08 -2.8050634e-08 -3.9716907e-08 -1.0312498e-07 -452.97042 0 Loop time of 0.667512 on 1 procs for 801 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 = -452.968123826 -452.97042048 -452.97042048 Force two-norm initial, final = 0.623399 2.3791e-10 Force max component initial, final = 0.591341 1.09554e-10 Final line search alpha, max atom move = 1 1.09554e-10 Iterations, force evaluations = 801 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49952 | 0.49952 | 0.49952 | 0.0 | 74.83 Neigh | 0.080981 | 0.080981 | 0.080981 | 0.0 | 12.13 Comm | 0.024523 | 0.024523 | 0.024523 | 0.0 | 3.67 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.11 Other | | 0.06156 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 203 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769447 -452.88186 -452.88186 376.37807 124.00386 258.2013 746.92904 -452.88186 0 769500 -452.88512 -452.88512 8.7267402 25.554249 19.794165 -19.168194 -452.88512 0 769600 -452.88526 -452.88526 -6.9122037 1.3882886 5.153613 -27.278513 -452.88526 0 769700 -452.88531 -452.88531 -26.266103 -36.204347 -24.693146 -17.900817 -452.88531 0 769800 -452.88532 -452.88532 1.6999888 1.5936005 2.4603068 1.0460592 -452.88532 0 769900 -452.88532 -452.88532 -0.0068208777 -0.010680168 -0.0048224719 -0.0049599935 -452.88532 0 770000 -452.88532 -452.88532 -0.0011565851 -0.004326381 -0.004173138 0.0050297638 -452.88532 0 770100 -452.88532 -452.88532 2.7135723e-05 4.5887712e-05 -0.00024879232 0.00028431178 -452.88532 0 770200 -452.88532 -452.88532 3.3404134e-07 4.4790087e-06 -3.4835113e-06 6.6266412e-09 -452.88532 0 770300 -452.88532 -452.88532 -1.6671174e-09 -3.2761762e-08 3.4333052e-08 -6.5726421e-09 -452.88532 0 770373 -452.88532 -452.88532 -2.4736744e-09 -2.2121574e-09 -2.2797369e-10 -4.9808921e-09 -452.88532 0 Loop time of 0.817286 on 1 procs for 926 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 = -452.881864742 -452.885317605 -452.885317605 Force two-norm initial, final = 0.883097 7.17263e-12 Force max component initial, final = 0.793765 5.29234e-12 Final line search alpha, max atom move = 1 5.29234e-12 Iterations, force evaluations = 926 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59685 | 0.59685 | 0.59685 | 0.0 | 73.03 Neigh | 0.11532 | 0.11532 | 0.11532 | 0.0 | 14.11 Comm | 0.030463 | 0.030463 | 0.030463 | 0.0 | 3.73 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.11 Other | | 0.07361 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 280 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770373 -452.84972 -452.84972 117.4258 52.178773 -73.42583 373.52447 -452.84972 0 770400 -452.85029 -452.85029 10.742413 -7.2369539 134.8715 -95.407305 -452.85029 0 770500 -452.85038 -452.85038 0.61296737 -3.5632268 -2.9039359 8.3060648 -452.85038 0 770600 -452.8504 -452.8504 -1.5696199 0.12774625 0.60553064 -5.4421367 -452.8504 0 770700 -452.85041 -452.85041 -1.1859023 4.4980536 6.5211129 -14.576873 -452.85041 0 770800 -452.85041 -452.85041 4.5956515 6.8573349 3.8162763 3.1133433 -452.85041 0 770900 -452.85041 -452.85041 0.18830673 0.50218049 -1.3332624 1.3960021 -452.85041 0 771000 -452.85041 -452.85041 -0.13813117 0.19063311 -0.28057684 -0.32444977 -452.85041 0 771100 -452.85041 -452.85041 -0.00019408499 0.0014290687 0.0014874711 -0.0034987948 -452.85041 0 771200 -452.85041 -452.85041 0.0034388405 0.0031640345 0.0038949041 0.003257583 -452.85041 0 771300 -452.85041 -452.85041 -3.5024144e-05 -0.00026312135 -0.00019690346 0.00035495238 -452.85041 0 771400 -452.85041 -452.85041 2.6851815e-06 7.3900402e-07 -1.9693509e-06 9.2858914e-06 -452.85041 0 771500 -452.85041 -452.85041 5.7456093e-09 4.9489974e-08 -4.2635895e-08 1.0382749e-08 -452.85041 0 771587 -452.85041 -452.85041 1.9139856e-08 2.8567546e-08 1.6764941e-08 1.2087079e-08 -452.85041 0 Loop time of 1.03483 on 1 procs for 1214 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 = -452.84972163 -452.850411432 -452.850411432 Force two-norm initial, final = 0.417224 5.29135e-11 Force max component initial, final = 0.39703 3.03691e-11 Final line search alpha, max atom move = 1 3.03691e-11 Iterations, force evaluations = 1214 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78899 | 0.78899 | 0.78899 | 0.0 | 76.24 Neigh | 0.10966 | 0.10966 | 0.10966 | 0.0 | 10.60 Comm | 0.0379 | 0.0379 | 0.0379 | 0.0 | 3.66 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.11 Other | | 0.09692 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 288 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771587 -452.76438 -452.76438 602.22188 410.64606 389.77325 1006.2463 -452.76438 0 771600 -452.7689 -452.7689 201.90782 512.40926 -45.687456 139.00165 -452.7689 0 771700 -452.77066 -452.77066 -1.340327 -7.2809647 -14.298624 17.558607 -452.77066 0 771800 -452.77079 -452.77079 -0.9487434 -8.2218792 -1.4503037 6.8259527 -452.77079 0 771900 -452.77087 -452.77087 -8.8781136 -11.043737 -12.039423 -3.55118 -452.77087 0 772000 -452.77094 -452.77094 -0.31641731 0.23485366 0.52518744 -1.709293 -452.77094 0 772100 -452.77094 -452.77094 -0.77027692 -1.0363028 -1.0299216 -0.24460641 -452.77094 0 772200 -452.77094 -452.77094 1.3788514 0.90124146 1.3269704 1.9083424 -452.77094 0 772300 -452.77095 -452.77095 -2.0060417 -4.5867099 -2.395338 0.96392272 -452.77095 0 772400 -452.77095 -452.77095 0.23026743 0.088717327 0.22943234 0.37265262 -452.77095 0 772500 -452.77095 -452.77095 -0.21012656 -0.28518088 -0.18142605 -0.16377275 -452.77095 0 772600 -452.77095 -452.77095 0.0038807904 -0.00073633973 0.0060054011 0.00637331 -452.77095 0 772623 -452.77095 -452.77095 -0.0034210285 -0.0038414894 -0.0009511651 -0.0054704311 -452.77095 0 Loop time of 0.993932 on 1 procs for 1036 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 = -452.764384538 -452.770947678 -452.770947678 Force two-norm initial, final = 1.25916 7.92301e-06 Force max component initial, final = 1.06966 5.81391e-06 Final line search alpha, max atom move = 1 5.81391e-06 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66926 | 0.66926 | 0.66926 | 0.0 | 67.34 Neigh | 0.20157 | 0.20157 | 0.20157 | 0.0 | 20.28 Comm | 0.040084 | 0.040084 | 0.040084 | 0.0 | 4.03 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.10 Other | | 0.08177 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 497 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772623 -452.70537 -452.70537 41.056409 -94.624148 -149.02908 366.82245 -452.70537 0 772700 -452.70717 -452.70717 -34.137661 -24.22871 -11.978486 -66.205786 -452.70717 0 772800 -452.70728 -452.70728 12.39665 6.159001 17.363984 13.666966 -452.70728 0 772900 -452.70729 -452.70729 -7.9932483 -8.5064409 -9.0836237 -6.3896802 -452.70729 0 773000 -452.7073 -452.7073 34.39174 49.754468 29.853957 23.566796 -452.7073 0 773100 -452.70731 -452.70731 -0.54161927 -0.61634223 -1.0831036 0.074588072 -452.70731 0 773200 -452.70731 -452.70731 -0.019849366 -0.062387651 -0.059103415 0.061942967 -452.70731 0 773300 -452.70731 -452.70731 -0.19905023 -0.36084367 0.058350812 -0.29465783 -452.70731 0 773400 -452.70731 -452.70731 0.0015697402 0.00080663257 0.0022425282 0.0016600599 -452.70731 0 773500 -452.70731 -452.70731 0.00028832595 0.00033834692 0.00041999149 0.00010663944 -452.70731 0 773600 -452.70731 -452.70731 2.9170341e-06 6.4662658e-06 1.3731082e-06 9.1172832e-07 -452.70731 0 773700 -452.70731 -452.70731 1.9982557e-06 1.6218318e-06 1.8180784e-06 2.5548568e-06 -452.70731 0 773800 -452.70731 -452.70731 1.4251512e-08 1.8711004e-08 9.6813289e-09 1.4362202e-08 -452.70731 0 773847 -452.70731 -452.70731 -4.5596547e-09 9.5455169e-10 7.8845756e-09 -2.2518091e-08 -452.70731 0 Loop time of 0.990143 on 1 procs for 1224 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.705372324 -452.707307511 -452.707307511 Force two-norm initial, final = 0.459991 2.59198e-11 Force max component initial, final = 0.390139 2.39434e-11 Final line search alpha, max atom move = 1 2.39434e-11 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74726 | 0.74726 | 0.74726 | 0.0 | 75.47 Neigh | 0.11573 | 0.11573 | 0.11573 | 0.0 | 11.69 Comm | 0.035959 | 0.035959 | 0.035959 | 0.0 | 3.63 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.11 Other | | 0.08991 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 300 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773847 -452.65153 -452.65153 175.45225 -79.515587 -58.351732 664.22406 -452.65153 0 773900 -452.65437 -452.65437 -235.85697 -240.04221 -240.8673 -226.6614 -452.65437 0 774000 -452.65467 -452.65467 52.310677 15.904874 10.163722 130.86344 -452.65467 0 774100 -452.65473 -452.65473 -1.2834351 3.4852249 3.5904147 -10.925945 -452.65473 0 774200 -452.65474 -452.65474 2.9908803 1.8839102 3.6902403 3.3984903 -452.65474 0 774300 -452.65475 -452.65475 -2.5313217 -3.0504346 -2.9988836 -1.544647 -452.65475 0 774400 -452.65475 -452.65475 0.60788141 0.52890726 0.73774781 0.55698917 -452.65475 0 774500 -452.65475 -452.65475 -0.02085151 0.00070255555 -0.071892528 0.0086354417 -452.65475 0 774600 -452.65475 -452.65475 -0.0063843189 -0.0096660289 0.0042804893 -0.013767417 -452.65475 0 774700 -452.65475 -452.65475 -0.0017863055 0.0020587175 -0.006463029 -0.00095460484 -452.65475 0 774800 -452.65475 -452.65475 -0.0025462562 -0.00087639283 -0.0032188874 -0.0035434884 -452.65475 0 774900 -452.65475 -452.65475 -7.4504017e-05 -6.7852079e-05 -7.7226425e-05 -7.8433548e-05 -452.65475 0 775000 -452.65475 -452.65475 3.3184715e-06 2.5812048e-06 3.9202456e-06 3.4539642e-06 -452.65475 0 775100 -452.65475 -452.65475 1.2855336e-08 1.1735325e-08 4.5993797e-08 -1.9163112e-08 -452.65475 0 775200 -452.65475 -452.65475 4.8349024e-09 -1.705289e-08 7.0876949e-09 2.4469902e-08 -452.65475 0 775247 -452.65475 -452.65475 1.7165434e-09 3.5756929e-09 2.1224029e-09 -5.4846547e-10 -452.65475 0 Loop time of 1.18058 on 1 procs for 1400 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 = -452.651531378 -452.65474908 -452.65474908 Force two-norm initial, final = 0.731093 5.24175e-12 Force max component initial, final = 0.706515 3.80487e-12 Final line search alpha, max atom move = 1 3.80487e-12 Iterations, force evaluations = 1400 2809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89482 | 0.89482 | 0.89482 | 0.0 | 75.80 Neigh | 0.13263 | 0.13263 | 0.13263 | 0.0 | 11.23 Comm | 0.042389 | 0.042389 | 0.042389 | 0.0 | 3.59 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.12 Other | | 0.1091 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 333 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775247 -452.60949 -452.60949 42.799367 -20.488012 -51.94714 200.83325 -452.60949 0 775300 -452.6101 -452.6101 6.6944046 -18.57721 14.672986 23.987438 -452.6101 0 775400 -452.61012 -452.61012 13.119151 18.199598 7.6568416 13.501013 -452.61012 0 775500 -452.61012 -452.61012 -2.607071 0.9512094 -1.0330634 -7.739359 -452.61012 0 775600 -452.61012 -452.61012 2.9428184 3.7211466 2.3348583 2.7724504 -452.61012 0 775700 -452.61012 -452.61012 0.1750511 -0.32622871 -0.022886835 0.87426884 -452.61012 0 775800 -452.61013 -452.61013 0.56380817 1.098432 -0.2205856 0.8135781 -452.61013 0 775900 -452.61013 -452.61013 -0.35801949 -0.12365778 0.025216711 -0.97561739 -452.61013 0 776000 -452.61013 -452.61013 -0.082740708 -0.096061109 0.10065087 -0.25281189 -452.61013 0 776100 -452.61013 -452.61013 0.096198927 0.12786739 0.037490264 0.12323913 -452.61013 0 776200 -452.61013 -452.61013 0.0010742006 0.0001054598 0.002840464 0.00027667788 -452.61013 0 776272 -452.61013 -452.61013 0.0031873148 0.0064586779 0.00076206217 0.0023412045 -452.61013 0 Loop time of 0.853442 on 1 procs for 1025 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 = -452.609494686 -452.610126547 -452.610126547 Force two-norm initial, final = 0.245929 7.56222e-06 Force max component initial, final = 0.213659 6.87153e-06 Final line search alpha, max atom move = 1 6.87153e-06 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65758 | 0.65758 | 0.65758 | 0.0 | 77.05 Neigh | 0.08395 | 0.08395 | 0.08395 | 0.0 | 9.84 Comm | 0.030044 | 0.030044 | 0.030044 | 0.0 | 3.52 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.13 Other | | 0.08061 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 206 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776272 -452.5726 -452.5726 131.6289 28.683445 29.021631 337.18161 -452.5726 0 776300 -452.57315 -452.57315 -40.087243 -32.860569 -29.847449 -57.553711 -452.57315 0 776400 -452.57322 -452.57322 1.4621564 -0.69390607 1.0061676 4.0742078 -452.57322 0 776500 -452.57322 -452.57322 -2.0000987 -1.3707147 -1.1132604 -3.5163211 -452.57322 0 776600 -452.57322 -452.57322 0.14500054 0.28064278 0.020296398 0.13406246 -452.57322 0 776700 -452.57322 -452.57322 0.0036287954 0.0033737443 0.0026707764 0.0048418655 -452.57322 0 776800 -452.57322 -452.57322 0.0010808743 0.00073355443 0.00031914222 0.0021899264 -452.57322 0 776900 -452.57322 -452.57322 6.6840631e-07 -3.6784339e-07 1.977188e-06 3.9587436e-07 -452.57322 0 777000 -452.57322 -452.57322 -5.1896717e-08 -3.4004397e-07 -2.9067287e-07 4.7502669e-07 -452.57322 0 777100 -452.57322 -452.57322 1.3771643e-08 1.4453397e-08 1.0332322e-08 1.652921e-08 -452.57322 0 777128 -452.57322 -452.57322 3.5945787e-09 3.1039234e-09 1.4785688e-09 6.2012437e-09 -452.57322 0 Loop time of 0.709349 on 1 procs for 856 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 = -452.572595602 -452.573220805 -452.573220805 Force two-norm initial, final = 0.374406 8.49479e-12 Force max component initial, final = 0.358729 6.59699e-12 Final line search alpha, max atom move = 1 6.59699e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55503 | 0.55503 | 0.55503 | 0.0 | 78.24 Neigh | 0.060592 | 0.060592 | 0.060592 | 0.0 | 8.54 Comm | 0.025045 | 0.025045 | 0.025045 | 0.0 | 3.53 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.11 Other | | 0.06773 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 160 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777128 -452.54478 -452.54478 144.22829 138.11988 26.777106 267.78789 -452.54478 0 777200 -452.54517 -452.54517 -4.2253371 -4.5094565 -5.3882463 -2.7783085 -452.54517 0 777300 -452.54518 -452.54518 0.67653449 0.2983926 1.6363142 0.094896645 -452.54518 0 777400 -452.54518 -452.54518 1.0081016 0.83169091 1.4418152 0.75079864 -452.54518 0 777500 -452.54518 -452.54518 -0.046239271 0.062459187 -0.12590295 -0.075274052 -452.54518 0 777600 -452.54518 -452.54518 0.005381123 0.019979209 0.0085648836 -0.012400724 -452.54518 0 777615 -452.54518 -452.54518 -0.0020268721 0.00011802651 -0.0046664008 -0.001532242 -452.54518 0 Loop time of 0.407818 on 1 procs for 487 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 = -452.54478138 -452.545178957 -452.545178957 Force two-norm initial, final = 0.331047 8.01302e-06 Force max component initial, final = 0.284924 4.96583e-06 Final line search alpha, max atom move = 1 4.96583e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32316 | 0.32316 | 0.32316 | 0.0 | 79.24 Neigh | 0.030856 | 0.030856 | 0.030856 | 0.0 | 7.57 Comm | 0.01394 | 0.01394 | 0.01394 | 0.0 | 3.42 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.12 Other | | 0.03929 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777615 -452.53218 -452.53218 367.50661 748.05266 21.517831 332.94933 -452.53218 0 777700 -452.533 -452.533 17.327233 24.777413 -2.2599894 29.464276 -452.533 0 777800 -452.533 -452.533 6.1109419 -10.551567 -3.3172182 32.201611 -452.533 0 777900 -452.533 -452.533 0.43158711 0.80116699 0.013813875 0.47978046 -452.533 0 778000 -452.533 -452.533 0.10087762 0.16059418 -0.058065743 0.20010443 -452.533 0 778100 -452.533 -452.533 -0.0022016094 -0.0016184891 -0.0032831951 -0.0017031441 -452.533 0 778200 -452.533 -452.533 1.797721e-05 3.3518611e-05 2.9061223e-05 -8.6482019e-06 -452.533 0 778234 -452.533 -452.533 3.4477253e-06 3.259543e-06 3.6400632e-06 3.4435696e-06 -452.533 0 Loop time of 0.522799 on 1 procs for 619 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 = -452.5321784 -452.533004214 -452.533004214 Force two-norm initial, final = 0.876967 7.404e-09 Force max component initial, final = 0.795992 3.87522e-09 Final line search alpha, max atom move = 1 3.87522e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40144 | 0.40144 | 0.40144 | 0.0 | 76.79 Neigh | 0.054371 | 0.054371 | 0.054371 | 0.0 | 10.40 Comm | 0.018256 | 0.018256 | 0.018256 | 0.0 | 3.49 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.11 Other | | 0.04805 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778234 -452.53314 -452.53314 -7.9345623 -17.525006 -6.574053 0.29537216 -452.53314 0 778300 -452.53314 -452.53314 0.55192328 -0.19602668 1.4781701 0.37362638 -452.53314 0 778400 -452.53314 -452.53314 0.14388699 0.20640356 0.18010579 0.045151635 -452.53314 0 778500 -452.53314 -452.53314 0.014460492 0.03465035 -0.020995171 0.029726296 -452.53314 0 778600 -452.53314 -452.53314 0.014579181 0.024415185 -0.0071052579 0.026427617 -452.53314 0 778700 -452.53314 -452.53314 0.00010280089 -3.5176424e-05 0.00013911319 0.0002044659 -452.53314 0 778743 -452.53314 -452.53314 -0.0012280298 -0.001042513 -0.0017561986 -0.00088537796 -452.53314 0 Loop time of 0.366865 on 1 procs for 509 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.53313953 -452.533140099 -452.533140099 Force two-norm initial, final = 0.0201035 2.41914e-06 Force max component initial, final = 0.0186517 1.86909e-06 Final line search alpha, max atom move = 1 1.86909e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31657 | 0.31657 | 0.31657 | 0.0 | 86.29 Neigh | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.29 Comm | 0.011419 | 0.011419 | 0.011419 | 0.0 | 3.11 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.12 Other | | 0.03728 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 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 : 778743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778743 -452.54321 -452.54321 -314.831 -622.53382 -35.539031 -286.42014 -452.54321 0 778800 -452.54381 -452.54381 -4.5008418 -4.6575452 3.5061389 -12.351119 -452.54381 0 778900 -452.54383 -452.54383 -6.0793253 -0.37024938 -8.501835 -9.3658915 -452.54383 0 779000 -452.54383 -452.54383 -0.9799305 -2.1080937 1.1226394 -1.9543372 -452.54383 0 779100 -452.54383 -452.54383 0.29885308 0.77132533 0.226088 -0.10085409 -452.54383 0 779200 -452.54383 -452.54383 -0.10135151 -0.11060304 -0.071552313 -0.12189917 -452.54383 0 779221 -452.54383 -452.54383 -0.031065627 -0.063588834 -0.039298145 0.0096900984 -452.54383 0 Loop time of 0.422861 on 1 procs for 478 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 = -452.543212035 -452.543834871 -452.543834871 Force two-norm initial, final = 0.735308 8.16656e-05 Force max component initial, final = 0.662553 6.76938e-05 Final line search alpha, max atom move = 1 6.76938e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31698 | 0.31698 | 0.31698 | 0.0 | 74.96 Neigh | 0.051587 | 0.051587 | 0.051587 | 0.0 | 12.20 Comm | 0.015445 | 0.015445 | 0.015445 | 0.0 | 3.65 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.11 Other | | 0.03827 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779221 -452.57083 -452.57083 -151.10907 -150.87366 -41.803579 -260.64997 -452.57083 0 779300 -452.5712 -452.5712 0.35497913 2.1749073 2.8893574 -3.9993273 -452.5712 0 779400 -452.57121 -452.57121 -27.565551 -23.729847 -23.873409 -35.093396 -452.57121 0 779500 -452.57121 -452.57121 -0.76141691 2.4163627 -4.628531 -0.072082487 -452.57121 0 779600 -452.57121 -452.57121 0.40282846 -1.3517092 1.4967904 1.0634042 -452.57121 0 779700 -452.57121 -452.57121 0.13361453 -0.056328898 0.27006541 0.18710708 -452.57121 0 779800 -452.57121 -452.57121 0.012590661 -0.0058815548 0.021928821 0.021724716 -452.57121 0 779900 -452.57121 -452.57121 0.021815061 0.031283437 0.017156452 0.017005295 -452.57121 0 780000 -452.57121 -452.57121 -0.0030735583 0.0014693356 -0.0054167674 -0.005273243 -452.57121 0 780100 -452.57121 -452.57121 -0.00094368975 -0.0012152941 -0.00079527736 -0.00082049783 -452.57121 0 780195 -452.57121 -452.57121 3.1379521e-05 4.9925166e-05 1.5025764e-05 2.9187632e-05 -452.57121 0 Loop time of 0.780896 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.570826627 -452.571211837 -452.571211837 Force two-norm initial, final = 0.332318 9.95849e-08 Force max component initial, final = 0.277358 5.3124e-08 Final line search alpha, max atom move = 1 5.3124e-08 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60994 | 0.60994 | 0.60994 | 0.0 | 78.11 Neigh | 0.070591 | 0.070591 | 0.070591 | 0.0 | 9.04 Comm | 0.026783 | 0.026783 | 0.026783 | 0.0 | 3.43 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.12 Other | | 0.07252 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 186 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780195 -452.60699 -452.60699 -125.78603 -12.244171 -42.863787 -322.25014 -452.60699 0 780200 -452.60709 -452.60709 232.27796 276.88405 331.94627 88.003573 -452.60709 0 780300 -452.60757 -452.60757 0.82788079 1.1133118 8.9418684 -7.5715378 -452.60757 0 780400 -452.60757 -452.60757 -0.079535944 -0.24291019 -0.25843477 0.26273713 -452.60757 0 780500 -452.60758 -452.60758 0.11353408 0.073467788 0.052300135 0.21483431 -452.60758 0 780600 -452.60758 -452.60758 -0.006118813 0.0067546649 -0.0060281435 -0.01908296 -452.60758 0 780700 -452.60758 -452.60758 0.017830111 0.028830668 -0.0047136913 0.029373356 -452.60758 0 780800 -452.60758 -452.60758 0.011276876 0.024673849 -0.0058367712 0.01499355 -452.60758 0 780900 -452.60758 -452.60758 -0.043128165 -0.097477205 -0.085716856 0.053809567 -452.60758 0 781000 -452.60758 -452.60758 -0.0013113561 0.00073731629 -0.0040389835 -0.00063240101 -452.60758 0 781100 -452.60758 -452.60758 6.7169527e-05 4.7522084e-05 0.0001326387 2.1347796e-05 -452.60758 0 781200 -452.60758 -452.60758 -2.7137492e-05 -2.1618495e-05 -4.2265665e-05 -1.7528316e-05 -452.60758 0 781300 -452.60758 -452.60758 -8.6251138e-08 1.3508173e-06 -1.5181046e-06 -9.1466168e-08 -452.60758 0 781333 -452.60758 -452.60758 -6.6657487e-08 -9.2646031e-08 6.068087e-09 -1.1339452e-07 -452.60758 0 Loop time of 0.9388 on 1 procs for 1138 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 = -452.606992606 -452.607575042 -452.607575042 Force two-norm initial, final = 0.35829 1.68646e-10 Force max component initial, final = 0.342876 1.20662e-10 Final line search alpha, max atom move = 1 1.20662e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75652 | 0.75652 | 0.75652 | 0.0 | 80.58 Neigh | 0.057052 | 0.057052 | 0.057052 | 0.0 | 6.08 Comm | 0.031696 | 0.031696 | 0.031696 | 0.0 | 3.38 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.12 Other | | 0.09221 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 149 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781333 -452.65086 -452.65086 -125.2828 27.610738 -9.529785 -393.92935 -452.65086 0 781400 -452.65171 -452.65171 -2.9045764 5.1740457 -2.2141195 -11.673655 -452.65171 0 781500 -452.65176 -452.65176 1.848917 2.0695455 1.2348102 2.2423952 -452.65176 0 781600 -452.65176 -452.65176 1.0924888 0.2574279 2.7031712 0.31686737 -452.65176 0 781700 -452.65176 -452.65176 0.47310983 -2.4935785 2.795417 1.117491 -452.65176 0 781800 -452.65176 -452.65176 0.11190632 -0.10477635 0.20337713 0.23711817 -452.65176 0 781900 -452.65176 -452.65176 -0.010958128 -0.025163276 -0.005208652 -0.002502457 -452.65176 0 782000 -452.65176 -452.65176 -0.038694799 -0.019168489 -0.056262077 -0.040653831 -452.65176 0 782043 -452.65176 -452.65176 -0.0052894793 -0.006126399 -0.0040131176 -0.0057289211 -452.65176 0 Loop time of 0.615814 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.650859147 -452.651757192 -452.651757192 Force two-norm initial, final = 0.435208 1.08463e-05 Force max component initial, final = 0.419109 6.51685e-06 Final line search alpha, max atom move = 1 6.51685e-06 Iterations, force evaluations = 710 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45707 | 0.45707 | 0.45707 | 0.0 | 74.22 Neigh | 0.08065 | 0.08065 | 0.08065 | 0.0 | 13.10 Comm | 0.022152 | 0.022152 | 0.022152 | 0.0 | 3.60 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.11 Other | | 0.05514 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 208 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782043 -452.70299 -452.70299 -62.916437 112.0433 111.2231 -412.01572 -452.70299 0 782100 -452.70402 -452.70402 5.8029871 -4.4001096 -27.00353 48.812601 -452.70402 0 782200 -452.70405 -452.70405 5.0643754 4.590214 6.4950443 4.1078679 -452.70405 0 782300 -452.70407 -452.70407 -0.67135217 -2.3893322 0.60701328 -0.23173764 -452.70407 0 782400 -452.70407 -452.70407 -0.058603518 -0.32242956 0.15488798 -0.0082689742 -452.70407 0 782500 -452.70407 -452.70407 0.02915301 0.02116521 0.019211943 0.047081877 -452.70407 0 782600 -452.70407 -452.70407 0.0027004748 0.011121461 -0.0075863702 0.0045663334 -452.70407 0 782700 -452.70407 -452.70407 0.0012262793 0.0008778431 -0.0040009598 0.0068019546 -452.70407 0 782800 -452.70407 -452.70407 -0.0044059884 -0.0046152068 -0.0038340619 -0.0047686964 -452.70407 0 782855 -452.70407 -452.70407 3.8037926e-07 1.7201954e-06 2.8603412e-06 -3.4393989e-06 -452.70407 0 Loop time of 0.695955 on 1 procs for 812 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 = -452.702989653 -452.704065711 -452.704065711 Force two-norm initial, final = 0.484696 1.20335e-08 Force max component initial, final = 0.438313 3.6597e-09 Final line search alpha, max atom move = 1 3.6597e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52378 | 0.52378 | 0.52378 | 0.0 | 75.26 Neigh | 0.082385 | 0.082385 | 0.082385 | 0.0 | 11.84 Comm | 0.024831 | 0.024831 | 0.024831 | 0.0 | 3.57 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.11 Other | | 0.06402 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 210 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782855 -452.76095 -452.76095 48.391628 255.89513 83.942137 -194.66239 -452.76095 0 782900 -452.76193 -452.76193 -22.622596 -20.513796 -19.963385 -27.390607 -452.76193 0 783000 -452.76201 -452.76201 2.3731336 -1.1562214 2.0640862 6.211536 -452.76201 0 783100 -452.76203 -452.76203 -1.3128653 -1.1311033 -0.7152644 -2.0922283 -452.76203 0 783200 -452.76203 -452.76203 -2.7621942 -2.2687003 -8.2648455 2.2469631 -452.76203 0 783300 -452.76203 -452.76203 -0.093901994 -0.08142688 -0.11160011 -0.08867899 -452.76203 0 783400 -452.76203 -452.76203 -0.09747524 0.03579011 -0.10301513 -0.2252007 -452.76203 0 783500 -452.76203 -452.76203 -0.012708941 0.0075466068 -0.029529996 -0.016143434 -452.76203 0 783600 -452.76203 -452.76203 -5.7074074e-05 0.0038343958 -0.0045787036 0.00057308559 -452.76203 0 783623 -452.76203 -452.76203 -0.00030569575 0.00077269758 -0.00051212465 -0.0011776602 -452.76203 0 Loop time of 0.671625 on 1 procs for 768 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 = -452.760952361 -452.762026481 -452.762026481 Force two-norm initial, final = 0.373502 1.65769e-06 Force max component initial, final = 0.272209 1.25301e-06 Final line search alpha, max atom move = 1 1.25301e-06 Iterations, force evaluations = 768 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50051 | 0.50051 | 0.50051 | 0.0 | 74.52 Neigh | 0.086943 | 0.086943 | 0.086943 | 0.0 | 12.95 Comm | 0.024356 | 0.024356 | 0.024356 | 0.0 | 3.63 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.11 Other | | 0.05895 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 230 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783623 -452.83088 -452.83088 -815.97699 -698.57446 -331.53423 -1417.8223 -452.83088 0 783700 -452.84077 -452.84077 81.441191 216.52611 -39.052856 66.850315 -452.84077 0 783800 -452.84167 -452.84167 43.289696 25.735868 54.553259 49.579961 -452.84167 0 783900 -452.84182 -452.84182 -1.9852848 -0.77768341 -0.45813294 -4.7200379 -452.84182 0 784000 -452.84184 -452.84184 -1.1717239 -0.71122102 -0.096427603 -2.7075232 -452.84184 0 784100 -452.84184 -452.84184 -0.17784029 1.110147 -0.36409859 -1.2795692 -452.84184 0 784200 -452.84184 -452.84184 -0.14900239 -0.024792038 -0.21754192 -0.20467322 -452.84184 0 784300 -452.84184 -452.84184 -0.0024032357 -0.0058424925 -0.00053498497 -0.00083222972 -452.84184 0 784400 -452.84184 -452.84184 6.4634341e-05 0.00050139469 0.0010282938 -0.0013357854 -452.84184 0 784500 -452.84184 -452.84184 -5.2344725e-06 -4.7862522e-05 1.5346627e-06 3.0624442e-05 -452.84184 0 784578 -452.84184 -452.84184 -6.6069736e-06 -8.6627797e-06 -8.1268705e-06 -3.0312705e-06 -452.84184 0 Loop time of 0.860387 on 1 procs for 955 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 = -452.830882669 -452.841843371 -452.841843371 Force two-norm initial, final = 1.74385 1.34018e-08 Force max component initial, final = 1.50808 9.20975e-09 Final line search alpha, max atom move = 1 9.20975e-09 Iterations, force evaluations = 955 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6146 | 0.6146 | 0.6146 | 0.0 | 71.43 Neigh | 0.13943 | 0.13943 | 0.13943 | 0.0 | 16.21 Comm | 0.031939 | 0.031939 | 0.031939 | 0.0 | 3.71 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.11 Other | | 0.07334 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 355 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784578 -452.93339 -452.93339 -345.03133 -118.72953 -32.544292 -883.82018 -452.93339 0 784600 -452.93706 -452.93706 -216.71066 -194.4313 -186.96764 -268.73303 -452.93706 0 784700 -452.93781 -452.93781 -11.798321 -16.060589 -16.554417 -2.7799572 -452.93781 0 784800 -452.93785 -452.93785 -31.886381 -27.527579 -26.976775 -41.15479 -452.93785 0 784900 -452.93786 -452.93786 1.6983554 2.0170034 2.1133845 0.96467832 -452.93786 0 785000 -452.93786 -452.93786 -2.8932141 -2.3963118 -2.1379577 -4.1453728 -452.93786 0 785100 -452.93787 -452.93787 0.81901 1.1072906 0.55159059 0.79814882 -452.93787 0 785200 -452.93787 -452.93787 0.5807454 2.3437996 -0.72079599 0.11923256 -452.93787 0 785300 -452.93787 -452.93787 -0.012667978 -0.068513923 -0.073213779 0.10372377 -452.93787 0 785400 -452.93787 -452.93787 0.024887848 0.045396515 -0.0024584668 0.031725495 -452.93787 0 785500 -452.93787 -452.93787 0.054951673 0.039331728 0.11110954 0.014413752 -452.93787 0 785600 -452.93787 -452.93787 0.013788042 0.032450547 -0.0098722492 0.018785828 -452.93787 0 785700 -452.93787 -452.93787 0.00010839476 -0.0017612745 0.002801762 -0.0007153032 -452.93787 0 785800 -452.93787 -452.93787 9.2124601e-07 1.3790168e-06 1.0897038e-05 -9.5123169e-06 -452.93787 0 785900 -452.93787 -452.93787 2.2771122e-09 3.2388082e-08 -1.6757928e-08 -8.7988177e-09 -452.93787 0 785901 -452.93787 -452.93787 1.8955952e-07 9.3292212e-08 6.1250127e-08 4.1413624e-07 -452.93787 0 Loop time of 1.14168 on 1 procs for 1323 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 = -452.933394656 -452.937865879 -452.937865879 Force two-norm initial, final = 0.976171 4.57595e-10 Force max component initial, final = 0.939534 4.4038e-10 Final line search alpha, max atom move = 1 4.4038e-10 Iterations, force evaluations = 1323 2663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86945 | 0.86945 | 0.86945 | 0.0 | 76.15 Neigh | 0.1252 | 0.1252 | 0.1252 | 0.0 | 10.97 Comm | 0.040312 | 0.040312 | 0.040312 | 0.0 | 3.53 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.11 Other | | 0.1052 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 300 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785901 -453.02869 -453.02869 -278.13399 -14.121921 -154.04998 -666.23007 -453.02869 0 786000 -453.03219 -453.03219 -12.223235 -0.95857287 -23.316365 -12.394768 -453.03219 0 786100 -453.03225 -453.03225 -9.5365985 -6.0016392 -6.77002 -15.838136 -453.03225 0 786200 -453.03225 -453.03225 -0.070043998 -0.76059159 -0.40222442 0.95268401 -453.03225 0 786300 -453.03226 -453.03226 -4.2911181 1.4416594 -8.5220631 -5.7929506 -453.03226 0 786400 -453.03226 -453.03226 5.4888437 2.8581339 6.4130472 7.1953501 -453.03226 0 786500 -453.03226 -453.03226 -0.043679028 -0.055703194 -0.048360728 -0.026973163 -453.03226 0 786600 -453.03226 -453.03226 -0.010698185 -0.013946459 -0.0097760861 -0.0083720112 -453.03226 0 786698 -453.03226 -453.03226 -0.035727252 -0.024523882 -0.047557195 -0.035100679 -453.03226 0 Loop time of 0.760896 on 1 procs for 797 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 = -453.028688093 -453.032258604 -453.032258604 Force two-norm initial, final = 0.75964 6.81589e-05 Force max component initial, final = 0.708057 5.05353e-05 Final line search alpha, max atom move = 1 5.05353e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52461 | 0.52461 | 0.52461 | 0.0 | 68.95 Neigh | 0.14371 | 0.14371 | 0.14371 | 0.0 | 18.89 Comm | 0.029012 | 0.029012 | 0.029012 | 0.0 | 3.81 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.10 Other | | 0.06264 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 348 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786698 -453.11598 -453.11598 -266.36937 25.229917 -355.83699 -468.50103 -453.11598 0 786700 -453.11611 -453.11611 11.737634 -111.34958 -0.36606077 146.92854 -453.11611 0 786800 -453.11878 -453.11878 9.7810923 43.702424 -19.016478 4.6573302 -453.11878 0 786900 -453.11882 -453.11882 14.940126 36.514667 4.7397535 3.5659563 -453.11882 0 787000 -453.11884 -453.11884 -1.5491966 -1.9881712 -2.2996906 -0.35972807 -453.11884 0 787100 -453.11884 -453.11884 -0.7187633 -1.1044296 -0.88254626 -0.16931401 -453.11884 0 787200 -453.11884 -453.11884 0.018857122 0.0094242553 0.0032171934 0.043929917 -453.11884 0 787300 -453.11884 -453.11884 0.0041525618 0.007070198 0.0034804809 0.0019070066 -453.11884 0 787330 -453.11884 -453.11884 0.0049379047 0.021533516 -0.0016271417 -0.0050926604 -453.11884 0 Loop time of 0.604492 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.11597608 -453.118842991 -453.118842991 Force two-norm initial, final = 0.659447 2.49728e-05 Force max component initial, final = 0.49781 2.28689e-05 Final line search alpha, max atom move = 1 2.28689e-05 Iterations, force evaluations = 632 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40947 | 0.40947 | 0.40947 | 0.0 | 67.74 Neigh | 0.12195 | 0.12195 | 0.12195 | 0.0 | 20.17 Comm | 0.023544 | 0.023544 | 0.023544 | 0.0 | 3.89 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.10 Other | | 0.04878 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 300 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787330 -453.19113 -453.19113 54.37539 227.83364 -136.124 71.416527 -453.19113 0 787400 -453.19207 -453.19207 -1.386471 3.5311592 3.7957189 -11.486291 -453.19207 0 787500 -453.19208 -453.19208 -0.89061631 -0.38214126 -0.38407533 -1.9056323 -453.19208 0 787600 -453.19208 -453.19208 9.2549661 13.292539 -0.29814957 14.770509 -453.19208 0 787700 -453.19208 -453.19208 -0.63970645 0.090667836 -0.83513245 -1.1746547 -453.19208 0 787800 -453.19208 -453.19208 -0.41604438 -0.69737022 -0.71332072 0.16255782 -453.19208 0 787900 -453.19208 -453.19208 0.19062795 0.42758779 0.39683049 -0.25253442 -453.19208 0 788000 -453.19208 -453.19208 0.23216741 -0.66421708 1.33765 0.023069329 -453.19208 0 788100 -453.19209 -453.19209 -2.0961493 -1.2414617 -2.8281864 -2.2187999 -453.19209 0 788200 -453.19209 -453.19209 -0.30301017 -0.36234138 0.0087696935 -0.55545882 -453.19209 0 788300 -453.19209 -453.19209 -0.058548233 -0.0022378464 -0.0028472004 -0.17055965 -453.19209 0 788400 -453.19209 -453.19209 0.068710868 0.079335589 0.066127939 0.060669078 -453.19209 0 788500 -453.19209 -453.19209 0.00037416864 0.00085534062 0.00017320697 9.3958316e-05 -453.19209 0 788600 -453.19209 -453.19209 0.00040940082 -2.8987401e-05 0.00065170564 0.00060548423 -453.19209 0 788700 -453.19209 -453.19209 4.2585541e-06 8.2250054e-06 -3.4458214e-05 3.9008871e-05 -453.19209 0 788794 -453.19209 -453.19209 8.5012923e-08 -3.4300915e-07 -3.1770811e-07 9.1575602e-07 -453.19209 0 Loop time of 1.1675 on 1 procs for 1464 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 = -453.191127635 -453.192085736 -453.192085736 Force two-norm initial, final = 0.32382 1.25125e-09 Force max component initial, final = 0.242039 9.72858e-10 Final line search alpha, max atom move = 1 9.72858e-10 Iterations, force evaluations = 1464 2950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9462 | 0.9462 | 0.9462 | 0.0 | 81.05 Neigh | 0.066611 | 0.066611 | 0.066611 | 0.0 | 5.71 Comm | 0.03907 | 0.03907 | 0.03907 | 0.0 | 3.35 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.12 Other | | 0.114 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 164 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788794 -453.25119 -453.25119 -396.18832 -349.6703 -293.31067 -545.58397 -453.25119 0 788800 -453.25288 -453.25288 -10.321918 185.41724 -10.083229 -206.29976 -453.25288 0 788900 -453.2534 -453.2534 -64.129274 -82.019488 -47.557959 -62.810374 -453.2534 0 789000 -453.25344 -453.25344 -19.854309 -42.52202 -13.970657 -3.0702506 -453.25344 0 789100 -453.25346 -453.25346 0.6108149 -0.24916787 -1.3573604 3.438973 -453.25346 0 789200 -453.25346 -453.25346 0.45832614 -0.25057302 -0.65400396 2.2795554 -453.25346 0 789300 -453.25346 -453.25346 0.013137495 0.013945237 0.60546825 -0.580001 -453.25346 0 789400 -453.25346 -453.25346 -1.5575706 -1.0208395 -1.625085 -2.0267871 -453.25346 0 789500 -453.25346 -453.25346 0.030832427 0.087677391 -0.0097148632 0.014534754 -453.25346 0 789600 -453.25346 -453.25346 -0.020361277 -0.0019148278 -0.013973908 -0.045195095 -453.25346 0 789700 -453.25346 -453.25346 -0.026848285 -0.039839514 -0.0037711034 -0.036934237 -453.25346 0 789800 -453.25346 -453.25346 -0.023676782 -0.035353621 -0.012514966 -0.023161759 -453.25346 0 789900 -453.25346 -453.25346 -0.007762672 -9.5598107e-05 -0.018926382 -0.0042660362 -453.25346 0 790000 -453.25346 -453.25346 -0.007338111 -0.014056201 -0.0043789396 -0.0035791927 -453.25346 0 790100 -453.25346 -453.25346 -0.00099140711 -0.00025316862 -0.0022480861 -0.00047296656 -453.25346 0 790200 -453.25346 -453.25346 2.759743e-05 -2.3146304e-05 0.00063051107 -0.00052457247 -453.25346 0 790300 -453.25346 -453.25346 -1.0548301e-06 1.8581932e-07 -1.2775128e-06 -2.0727967e-06 -453.25346 0 790400 -453.25346 -453.25346 -2.6124231e-08 -6.6515605e-08 9.7735718e-08 -1.095928e-07 -453.25346 0 790500 -453.25346 -453.25346 -7.0936729e-09 -1.3009785e-08 -1.1915236e-09 -7.0797099e-09 -453.25346 0 790600 -453.25346 -453.25346 1.6153807e-10 2.0592535e-09 -5.4308045e-09 3.8561652e-09 -453.25346 0 790700 -453.25346 -453.25346 7.6164425e-10 -1.6722377e-09 1.7535103e-09 2.2036601e-09 -453.25346 0 790733 -453.25346 -453.25346 -4.7458293e-10 -1.5879076e-09 4.4347977e-10 -2.7932091e-10 -453.25346 0 Loop time of 1.62874 on 1 procs for 1939 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 = -453.251193453 -453.253462309 -453.253462309 Force two-norm initial, final = 0.777456 2.29132e-12 Force max component initial, final = 0.579597 1.68657e-12 Final line search alpha, max atom move = 1 1.68657e-12 Iterations, force evaluations = 1939 3908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2979 | 1.2979 | 1.2979 | 0.0 | 79.69 Neigh | 0.11838 | 0.11838 | 0.11838 | 0.0 | 7.27 Comm | 0.055682 | 0.055682 | 0.055682 | 0.0 | 3.42 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.02 Modify | 0.0019097 | 0.0019097 | 0.0019097 | 0.0 | 0.12 Other | | 0.1545 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 290 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790733 -453.29314 -453.29314 -344.67606 -350.7797 -133.65828 -549.59018 -453.29314 0 790800 -453.29448 -453.29448 -9.2357983 -1.1268938 1.0751518 -27.655653 -453.29448 0 790900 -453.29457 -453.29457 -0.83315764 6.8920927 -15.340431 5.9488657 -453.29457 0 791000 -453.29457 -453.29457 -0.31689949 -0.16832709 -0.31325719 -0.46911419 -453.29457 0 791100 -453.29457 -453.29457 1.2115205 -0.61332016 0.055676254 4.1922054 -453.29457 0 791200 -453.29457 -453.29457 0.019441316 0.093301546 -0.073533459 0.038555861 -453.29457 0 791289 -453.29457 -453.29457 0.0067707279 0.025142568 -0.0040378762 -0.0007925084 -453.29457 0 Loop time of 0.49882 on 1 procs for 556 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 = -453.293136171 -453.294572326 -453.294572326 Force two-norm initial, final = 0.719566 3.92898e-05 Force max component initial, final = 0.583745 2.67019e-05 Final line search alpha, max atom move = 1 2.67019e-05 Iterations, force evaluations = 556 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36118 | 0.36118 | 0.36118 | 0.0 | 72.41 Neigh | 0.075846 | 0.075846 | 0.075846 | 0.0 | 15.21 Comm | 0.018726 | 0.018726 | 0.018726 | 0.0 | 3.75 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.10 Other | | 0.04248 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 197 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791289 -453.31058 -453.31058 -141.32124 -230.90762 26.068026 -219.12413 -453.31058 0 791300 -453.31066 -453.31066 -88.673854 -93.783032 -92.554467 -79.684063 -453.31066 0 791400 -453.31082 -453.31082 -6.1917977 -11.914565 -5.9470289 -0.71379959 -453.31082 0 791500 -453.31083 -453.31083 -2.2339619 -2.9926418 -3.0404787 -0.66876521 -453.31083 0 791600 -453.31083 -453.31083 2.3408414 1.8178347 1.7003905 3.5042989 -453.31083 0 791700 -453.31083 -453.31083 0.55863178 0.47390017 0.56668853 0.63530664 -453.31083 0 791800 -453.31083 -453.31083 -0.024368126 -0.011263334 -0.03446835 -0.027372693 -453.31083 0 791900 -453.31083 -453.31083 0.00076315863 0.00041575682 0.0018299699 4.3749199e-05 -453.31083 0 792000 -453.31083 -453.31083 -3.2163085e-06 -0.00099799241 0.00095415767 3.4185811e-05 -453.31083 0 792100 -453.31083 -453.31083 4.8225683e-08 9.7948951e-08 -6.206205e-07 6.673486e-07 -453.31083 0 792200 -453.31083 -453.31083 -3.3855958e-09 -4.6174546e-09 1.354907e-09 -6.8942399e-09 -453.31083 0 792209 -453.31083 -453.31083 2.42752e-09 -2.9694216e-10 1.9660358e-09 5.6134663e-09 -453.31083 0 Loop time of 0.7768 on 1 procs for 920 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 = -453.310583495 -453.310828623 -453.310828623 Force two-norm initial, final = 0.343601 8.55985e-12 Force max component initial, final = 0.245216 5.96142e-12 Final line search alpha, max atom move = 1 5.96142e-12 Iterations, force evaluations = 920 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60536 | 0.60536 | 0.60536 | 0.0 | 77.93 Neigh | 0.070891 | 0.070891 | 0.070891 | 0.0 | 9.13 Comm | 0.027078 | 0.027078 | 0.027078 | 0.0 | 3.49 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.12 Other | | 0.07235 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 184 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792209 -453.30235 -453.30235 4.8813419 -188.26008 120.11996 82.784145 -453.30235 0 792300 -453.30239 -453.30239 -2.4013555 -2.4250121 -2.6010876 -2.1779667 -453.30239 0 792400 -453.30239 -453.30239 -0.52936698 -0.32796436 -0.940689 -0.31944757 -453.30239 0 792500 -453.30239 -453.30239 -0.077986902 -0.065320874 0.047425922 -0.21606575 -453.30239 0 792600 -453.30239 -453.30239 -0.00025110371 0.0011581861 0.0010793517 -0.0029908489 -453.30239 0 792700 -453.30239 -453.30239 -6.1443763e-05 0.00013088066 -2.1954209e-05 -0.00029325774 -453.30239 0 792800 -453.30239 -453.30239 -1.5291312e-06 -1.3888074e-06 -1.4226626e-06 -1.7759236e-06 -453.30239 0 792851 -453.30239 -453.30239 -1.6582902e-07 -6.9913141e-07 6.3038753e-07 -4.2874318e-07 -453.30239 0 Loop time of 0.483507 on 1 procs for 642 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 = -453.302353213 -453.302394941 -453.302394941 Force two-norm initial, final = 0.253515 1.11697e-09 Force max component initial, final = 0.199912 7.42536e-10 Final line search alpha, max atom move = 1 7.42536e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40929 | 0.40929 | 0.40929 | 0.0 | 84.65 Neigh | 0.010667 | 0.010667 | 0.010667 | 0.0 | 2.21 Comm | 0.015177 | 0.015177 | 0.015177 | 0.0 | 3.14 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.11 Other | | 0.04773 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792851 -453.27079 -453.27079 113.7551 -144.54134 174.71603 311.0906 -453.27079 0 792900 -453.27156 -453.27156 -29.835966 -41.261227 -42.562431 -5.6842389 -453.27156 0 793000 -453.27165 -453.27165 1.5260247 -1.3019914 -1.6632898 7.5433553 -453.27165 0 793100 -453.27168 -453.27168 0.26005718 1.0549864 1.1953839 -1.4701988 -453.27168 0 793200 -453.27168 -453.27168 2.7411151 5.3687213 2.43106 0.42356408 -453.27168 0 793300 -453.27168 -453.27168 -3.403559 -3.7290459 -3.7157174 -2.7659138 -453.27168 0 793400 -453.27168 -453.27168 -0.23077521 -0.19542742 -0.18994832 -0.30694988 -453.27168 0 793500 -453.27168 -453.27168 -0.040544144 -0.05519416 -0.025328352 -0.041109919 -453.27168 0 793600 -453.27168 -453.27168 0.00093389193 0.003731006 0.00064873621 -0.0015780665 -453.27168 0 793700 -453.27168 -453.27168 8.5663391e-05 0.0003337723 -0.00088845739 0.00081167526 -453.27168 0 793800 -453.27168 -453.27168 0.0015784727 0.0016525905 0.001575473 0.0015073546 -453.27168 0 Loop time of 0.824171 on 1 procs for 949 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 = -453.270793772 -453.271682461 -453.271682461 Force two-norm initial, final = 0.415976 2.95303e-06 Force max component initial, final = 0.330342 1.7555e-06 Final line search alpha, max atom move = 1 1.7555e-06 Iterations, force evaluations = 949 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60171 | 0.60171 | 0.60171 | 0.0 | 73.01 Neigh | 0.12045 | 0.12045 | 0.12045 | 0.0 | 14.61 Comm | 0.030012 | 0.030012 | 0.030012 | 0.0 | 3.64 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.11 Other | | 0.07092 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 310 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793800 -453.22753 -453.22753 -129.41355 -161.27883 11.074911 -238.03674 -453.22753 0 793900 -453.22782 -453.22782 -3.4009461 3.6577738 6.0091908 -19.869803 -453.22782 0 794000 -453.22783 -453.22783 1.2763972 1.0629167 0.98031497 1.7859598 -453.22783 0 794100 -453.22783 -453.22783 0.21921894 0.34610829 -0.36051015 0.67205869 -453.22783 0 794200 -453.22783 -453.22783 -0.18748265 -0.070286934 -0.12183424 -0.37032676 -453.22783 0 794300 -453.22783 -453.22783 -9.0673126e-05 0.0043066156 -0.0029847033 -0.0015939317 -453.22783 0 794400 -453.22783 -453.22783 0.0011422729 0.00057488236 0.0013042104 0.0015477258 -453.22783 0 794500 -453.22783 -453.22783 1.3135333e-06 1.0656936e-05 -2.912759e-06 -3.803577e-06 -453.22783 0 794600 -453.22783 -453.22783 8.9484462e-08 2.6216958e-07 -2.7642618e-07 2.8270998e-07 -453.22783 0 794700 -453.22783 -453.22783 1.269925e-08 1.0294585e-08 7.9412897e-09 1.9861875e-08 -453.22783 0 794716 -453.22783 -453.22783 -2.0293606e-08 -1.663334e-08 -1.830396e-08 -2.5943518e-08 -453.22783 0 Loop time of 0.712338 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.227531848 -453.22783326 -453.22783326 Force two-norm initial, final = 0.313972 3.88464e-11 Force max component initial, final = 0.25279 2.75536e-11 Final line search alpha, max atom move = 1 2.75536e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5613 | 0.5613 | 0.5613 | 0.0 | 78.80 Neigh | 0.06064 | 0.06064 | 0.06064 | 0.0 | 8.51 Comm | 0.024465 | 0.024465 | 0.024465 | 0.0 | 3.43 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.12 Other | | 0.0649 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 162 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794716 -453.17734 -453.17734 21.298028 -71.993 74.409653 61.477431 -453.17734 0 794800 -453.17785 -453.17785 2.0088181 -8.1334823 -4.5105278 18.670465 -453.17785 0 794900 -453.17785 -453.17785 3.0488379 3.5192107 2.5036531 3.1236499 -453.17785 0 795000 -453.17785 -453.17785 -0.063027975 -0.026142008 -0.29885929 0.13591738 -453.17785 0 795100 -453.17785 -453.17785 -0.064686494 -0.095001456 -0.067861215 -0.031196812 -453.17785 0 795200 -453.17785 -453.17785 -0.020911541 -0.015507589 -0.025787656 -0.02143938 -453.17785 0 795300 -453.17785 -453.17785 -0.0052953593 -0.0056887885 -0.006636653 -0.0035606363 -453.17785 0 795400 -453.17785 -453.17785 -0.013192782 -0.021662177 -0.0082555579 -0.0096606099 -453.17785 0 795500 -453.17785 -453.17785 -0.00038950726 -0.00030526645 -0.00044070751 -0.00042254783 -453.17785 0 795600 -453.17785 -453.17785 2.3491742e-07 1.4551264e-06 2.8233529e-07 -1.0327094e-06 -453.17785 0 795700 -453.17785 -453.17785 1.630687e-08 -2.6911083e-07 4.8432072e-07 -1.6628928e-07 -453.17785 0 795800 -453.17785 -453.17785 7.7420492e-09 3.6341726e-08 -1.7575653e-08 4.4600747e-09 -453.17785 0 795836 -453.17785 -453.17785 -1.3841825e-09 2.5099966e-10 -9.5235514e-10 -3.4511921e-09 -453.17785 0 Loop time of 0.82432 on 1 procs for 1120 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 = -453.177341145 -453.17785432 -453.17785432 Force two-norm initial, final = 0.165974 6.00148e-12 Force max component initial, final = 0.0790156 3.6647e-12 Final line search alpha, max atom move = 1 3.6647e-12 Iterations, force evaluations = 1120 2247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67436 | 0.67436 | 0.67436 | 0.0 | 81.81 Neigh | 0.044915 | 0.044915 | 0.044915 | 0.0 | 5.45 Comm | 0.027033 | 0.027033 | 0.027033 | 0.0 | 3.28 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.12 Other | | 0.07684 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 122 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 : 795836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795836 -453.12418 -453.12418 133.29401 7.8127483 113.21475 278.85455 -453.12418 0 795900 -453.12508 -453.12508 -61.152509 -80.328023 -8.917718 -94.211786 -453.12508 0 796000 -453.12511 -453.12511 0.44005178 0.19373116 0.033446525 1.0929776 -453.12511 0 796100 -453.12512 -453.12512 0.21341327 0.51531809 -0.014998367 0.13992009 -453.12512 0 796200 -453.12512 -453.12512 -0.13552162 -0.16139691 -0.093258494 -0.15190947 -453.12512 0 796252 -453.12512 -453.12512 -0.0059611628 0.011950036 -0.015771184 -0.01406234 -453.12512 0 Loop time of 0.334505 on 1 procs for 416 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 = -453.124181353 -453.125115245 -453.125115245 Force two-norm initial, final = 0.34494 4.82633e-05 Force max component initial, final = 0.296123 1.67493e-05 Final line search alpha, max atom move = 1 1.67493e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24739 | 0.24739 | 0.24739 | 0.0 | 73.96 Neigh | 0.045494 | 0.045494 | 0.045494 | 0.0 | 13.60 Comm | 0.012074 | 0.012074 | 0.012074 | 0.0 | 3.61 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.11 Other | | 0.02913 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 122 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 : 796252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796252 -453.07291 -453.07291 225.23523 148.95602 133.31415 393.43554 -453.07291 0 796300 -453.07408 -453.07408 37.714555 25.114829 80.482999 7.5458362 -453.07408 0 796400 -453.07414 -453.07414 4.0204008 -0.20426615 3.428401 8.8370674 -453.07414 0 796500 -453.07414 -453.07414 -5.7158204 -2.2773556 -5.5240862 -9.3460194 -453.07414 0 796600 -453.07414 -453.07414 0.1511276 0.12814674 0.13217302 0.19306303 -453.07414 0 796700 -453.07414 -453.07414 -0.020138883 -0.022910948 -0.053907607 0.016401907 -453.07414 0 796800 -453.07414 -453.07414 -3.5234216e-06 -5.2141074e-05 2.7383211e-05 1.4187598e-05 -453.07414 0 796900 -453.07414 -453.07414 -2.1727764e-07 -4.533005e-06 5.4968933e-06 -1.6157213e-06 -453.07414 0 797000 -453.07414 -453.07414 -5.4914129e-08 -9.2529944e-08 -8.8367086e-08 1.6154642e-08 -453.07414 0 797078 -453.07414 -453.07414 -2.5632312e-08 -1.4673351e-08 -2.2248076e-08 -3.997551e-08 -453.07414 0 Loop time of 0.63318 on 1 procs for 826 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 = -453.072910758 -453.074139534 -453.074139534 Force two-norm initial, final = 0.489502 5.3535e-11 Force max component initial, final = 0.417834 4.24519e-11 Final line search alpha, max atom move = 1 4.24519e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49496 | 0.49496 | 0.49496 | 0.0 | 78.17 Neigh | 0.058701 | 0.058701 | 0.058701 | 0.0 | 9.27 Comm | 0.02175 | 0.02175 | 0.02175 | 0.0 | 3.44 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.12 Other | | 0.0569 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 158 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797078 -453.03293 -453.03293 511.73305 757.64248 215.21618 562.3405 -453.03293 0 797100 -453.03495 -453.03495 -40.164728 -73.296208 -54.81037 7.6123951 -453.03495 0 797200 -453.03517 -453.03517 13.834391 -2.4584087 2.6209792 41.340602 -453.03517 0 797300 -453.03519 -453.03519 -0.27558675 -0.39659911 -0.70698777 0.27682664 -453.03519 0 797400 -453.03519 -453.03519 1.4032866 6.6452341 3.2927419 -5.7281162 -453.03519 0 797500 -453.03519 -453.03519 -0.28048232 -0.41819773 -0.148112 -0.27513724 -453.03519 0 797600 -453.03519 -453.03519 -0.013449084 -0.023040964 -0.0058795991 -0.011426691 -453.03519 0 797700 -453.03519 -453.03519 -0.016106034 -0.0008058277 -0.032426018 -0.015086256 -453.03519 0 797715 -453.03519 -453.03519 0.026082618 0.052513536 -0.00839423 0.034128549 -453.03519 0 Loop time of 0.540514 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 = -453.032926338 -453.035187421 -453.035187421 Force two-norm initial, final = 1.04341 6.72133e-05 Force max component initial, final = 0.804733 5.57706e-05 Final line search alpha, max atom move = 1 5.57706e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39286 | 0.39286 | 0.39286 | 0.0 | 72.68 Neigh | 0.080534 | 0.080534 | 0.080534 | 0.0 | 14.90 Comm | 0.020235 | 0.020235 | 0.020235 | 0.0 | 3.74 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.12 Other | | 0.04613 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 215 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797715 -453.00296 -453.00296 59.162507 -118.50509 34.427035 261.56557 -453.00296 0 797800 -453.00336 -453.00336 -4.1571804 -4.6804484 -10.221648 2.4305553 -453.00336 0 797900 -453.00337 -453.00337 -0.12606767 -0.30228339 -0.22466137 0.14874176 -453.00337 0 798000 -453.00337 -453.00337 -0.017414246 0.15653251 -0.35381191 0.14503667 -453.00337 0 798100 -453.00337 -453.00337 0.16439947 0.13033417 0.10088895 0.26197528 -453.00337 0 798200 -453.00337 -453.00337 0.018516802 0.044110694 0.0062121828 0.0052275287 -453.00337 0 798300 -453.00337 -453.00337 0.0054801459 0.0083358154 0.0034702923 0.00463433 -453.00337 0 798311 -453.00337 -453.00337 -0.0079924021 -0.0018961893 -0.01591101 -0.0061700069 -453.00337 0 Loop time of 0.467682 on 1 procs for 596 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 = -453.002961882 -453.003370078 -453.003370078 Force two-norm initial, final = 0.316303 2.00606e-05 Force max component initial, final = 0.277895 1.69052e-05 Final line search alpha, max atom move = 1 1.69052e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36595 | 0.36595 | 0.36595 | 0.0 | 78.25 Neigh | 0.043146 | 0.043146 | 0.043146 | 0.0 | 9.23 Comm | 0.016112 | 0.016112 | 0.016112 | 0.0 | 3.44 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.11 Other | | 0.04186 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 106 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798311 -452.97752 -452.97752 263.4236 399.48523 54.630538 336.15504 -452.97752 0 798400 -452.97818 -452.97818 2.5344538 -2.1625625 8.4678051 1.2981188 -452.97818 0 798500 -452.97819 -452.97819 -1.1131044 -0.14454352 3.034331 -6.2291008 -452.97819 0 798600 -452.97819 -452.97819 -0.14871776 -0.32838098 -0.62894452 0.51117221 -452.97819 0 798700 -452.97819 -452.97819 -0.50849612 -0.39976896 -0.4345213 -0.69119809 -452.97819 0 798800 -452.97819 -452.97819 0.028135779 0.072408421 0.035758178 -0.023759262 -452.97819 0 798900 -452.97819 -452.97819 0.039131503 0.06388425 -0.016947408 0.070457667 -452.97819 0 799000 -452.97819 -452.97819 0.018415191 0.015390421 0.036712343 0.0031428085 -452.97819 0 799100 -452.97819 -452.97819 0.00024036585 -0.00039362681 0.00030783554 0.00080688882 -452.97819 0 799110 -452.97819 -452.97819 0.0007782488 0.00062151749 0.0008605759 0.00085265301 -452.97819 0 Loop time of 0.602627 on 1 procs for 799 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 = -452.977520203 -452.978190678 -452.978190678 Force two-norm initial, final = 0.565186 1.60699e-06 Force max component initial, final = 0.424442 9.14671e-07 Final line search alpha, max atom move = 1 9.14671e-07 Iterations, force evaluations = 799 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4689 | 0.4689 | 0.4689 | 0.0 | 77.81 Neigh | 0.057086 | 0.057086 | 0.057086 | 0.0 | 9.47 Comm | 0.022232 | 0.022232 | 0.022232 | 0.0 | 3.69 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.14 Other | | 0.05341 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 154 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 : 799110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799110 -452.96603 -452.96603 142.02357 203.20313 17.954278 204.91331 -452.96603 0 799200 -452.96622 -452.96622 -2.7238139 -0.89799296 -0.47396111 -6.7994877 -452.96622 0 799300 -452.96622 -452.96622 2.5987066 2.2620923 2.8079665 2.7260611 -452.96622 0 799400 -452.96623 -452.96623 -1.0649176 -1.2810977 -0.44919959 -1.4644555 -452.96623 0 799500 -452.96623 -452.96623 0.025841072 0.060421887 -0.086970616 0.10407194 -452.96623 0 799600 -452.96623 -452.96623 0.050626846 0.024102426 0.078233793 0.049544319 -452.96623 0 799700 -452.96623 -452.96623 0.0070628653 0.035768216 -0.023040297 0.0084606769 -452.96623 0 799800 -452.96623 -452.96623 0.0015168954 0.0016555414 0.0014015487 0.001493596 -452.96623 0 799882 -452.96623 -452.96623 1.9854825e-06 -1.9073572e-05 -2.8927313e-05 5.3957332e-05 -452.96623 0 Loop time of 0.579477 on 1 procs for 772 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 = -452.966030023 -452.966225981 -452.966225981 Force two-norm initial, final = 0.310697 1.54136e-07 Force max component initial, final = 0.217747 5.73365e-08 Final line search alpha, max atom move = 1 5.73365e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45332 | 0.45332 | 0.45332 | 0.0 | 78.23 Neigh | 0.053244 | 0.053244 | 0.053244 | 0.0 | 9.19 Comm | 0.020082 | 0.020082 | 0.020082 | 0.0 | 3.47 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.12 Other | | 0.05201 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 142 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799882 -452.95387 -452.95387 -42.981867 -145.89163 -30.664902 47.610936 -452.95387 0 799900 -452.9539 -452.9539 8.0285629 13.867491 15.853782 -5.6355849 -452.9539 0 800000 -452.9539 -452.9539 -0.19987281 -0.24347155 -0.21723066 -0.13891622 -452.9539 0 800100 -452.9539 -452.9539 -2.1361317 -0.57585328 -3.7395894 -2.0929526 -452.9539 0 800200 -452.9539 -452.9539 -0.0017787735 -0.016172007 -0.0050981584 0.015933845 -452.9539 0 800300 -452.9539 -452.9539 0.03803031 0.098136832 -0.039886212 0.055840311 -452.9539 0 800400 -452.9539 -452.9539 0.020112171 0.046101646 -0.010893833 0.025128699 -452.9539 0 800486 -452.9539 -452.9539 0.0019978901 0.0042083575 -9.8180686e-05 0.0018834936 -452.9539 0 Loop time of 0.433311 on 1 procs for 604 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 = -452.953865627 -452.953903448 -452.953903448 Force two-norm initial, final = 0.167715 5.04487e-06 Force max component initial, final = 0.155041 4.47269e-06 Final line search alpha, max atom move = 1 4.47269e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3517 | 0.3517 | 0.3517 | 0.0 | 81.17 Neigh | 0.026158 | 0.026158 | 0.026158 | 0.0 | 6.04 Comm | 0.014646 | 0.014646 | 0.014646 | 0.0 | 3.38 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.12 Other | | 0.0402 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 68 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 : 800486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800486 -452.95404 -452.95404 -214.72416 -504.48882 -64.50461 -75.179065 -452.95404 0 800500 -452.95436 -452.95436 18.928266 23.802098 18.150182 14.832518 -452.95436 0 800600 -452.95438 -452.95438 0.060691524 -0.21255268 0.15288567 0.24174159 -452.95438 0 800700 -452.95438 -452.95438 0.20126805 0.95203228 0.060850949 -0.40907907 -452.95438 0 800800 -452.95438 -452.95438 0.035990951 0.032859034 0.030877834 0.044235986 -452.95438 0 800900 -452.95438 -452.95438 -3.3413057e-05 0.00078541183 -3.1062749e-05 -0.00085458825 -452.95438 0 801000 -452.95438 -452.95438 4.0878228e-05 9.815658e-05 -7.087784e-05 9.5355946e-05 -452.95438 0 801008 -452.95438 -452.95438 2.9624552e-05 0.00029493319 5.8590068e-06 -0.00021191854 -452.95438 0 Loop time of 0.395549 on 1 procs for 522 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 = -452.954043197 -452.954382316 -452.954382316 Force two-norm initial, final = 0.551149 4.13908e-07 Force max component initial, final = 0.536114 3.13499e-07 Final line search alpha, max atom move = 1 3.13499e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31532 | 0.31532 | 0.31532 | 0.0 | 79.72 Neigh | 0.028437 | 0.028437 | 0.028437 | 0.0 | 7.19 Comm | 0.013913 | 0.013913 | 0.013913 | 0.0 | 3.52 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.12 Other | | 0.0373 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801008 -452.96238 -452.96238 37.353633 41.584261 -34.379036 104.85567 -452.96238 0 801100 -452.96251 -452.96251 -5.5759067 -4.7652899 -9.020598 -2.9418323 -452.96251 0 801200 -452.96251 -452.96251 0.2894982 0.23426193 0.33628851 0.29794416 -452.96251 0 801300 -452.96251 -452.96251 0.46451572 -0.16573843 1.5061672 0.053118408 -452.96251 0 801400 -452.96251 -452.96251 0.00021097214 0.0034972787 -0.0031056369 0.00024127468 -452.96251 0 801500 -452.96251 -452.96251 0.0012698169 0.00088865123 0.001816997 0.0011038024 -452.96251 0 801600 -452.96251 -452.96251 5.36644e-05 -0.00011301206 -1.5555597e-05 0.00028956086 -452.96251 0 801700 -452.96251 -452.96251 0.00024697998 0.00021318007 0.00018871735 0.00033904252 -452.96251 0 801800 -452.96251 -452.96251 1.1881473e-06 4.0422309e-07 2.3558025e-06 8.0441638e-07 -452.96251 0 801801 -452.96251 -452.96251 -2.6662621e-07 -1.4639954e-06 1.3161236e-07 5.3250441e-07 -452.96251 0 Loop time of 0.57008 on 1 procs for 793 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.962377913 -452.962507032 -452.962507032 Force two-norm initial, final = 0.13616 2.84949e-09 Force max component initial, final = 0.111416 1.55561e-09 Final line search alpha, max atom move = 1 1.55561e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47478 | 0.47478 | 0.47478 | 0.0 | 83.28 Neigh | 0.021257 | 0.021257 | 0.021257 | 0.0 | 3.73 Comm | 0.018493 | 0.018493 | 0.018493 | 0.0 | 3.24 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.12 Other | | 0.05476 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801801 -452.97847 -452.97847 -144.87201 -475.2224 -116.15277 156.75913 -452.97847 0 801900 -452.97921 -452.97921 0.87679533 -0.82998556 -0.40786948 3.868241 -452.97921 0 802000 -452.97922 -452.97922 -1.1336868 -1.6610212 6.9132941 -8.6533333 -452.97922 0 802100 -452.97922 -452.97922 -2.3378211 -4.23059 -8.5570326 5.7741592 -452.97922 0 802200 -452.97923 -452.97923 -0.76044622 -0.91905181 0.29770988 -1.6599967 -452.97923 0 802300 -452.97923 -452.97923 -0.42991201 -0.61793452 -0.47405813 -0.19774338 -452.97923 0 802400 -452.97923 -452.97923 -0.0035488316 -0.016765966 -0.013723334 0.019842805 -452.97923 0 802468 -452.97923 -452.97923 -0.00022366587 0.0028513407 -0.0061138843 0.002591546 -452.97923 0 Loop time of 0.519757 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.978474702 -452.97922982 -452.97922982 Force two-norm initial, final = 0.557331 7.71532e-06 Force max component initial, final = 0.504963 6.49578e-06 Final line search alpha, max atom move = 1 6.49578e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39467 | 0.39467 | 0.39467 | 0.0 | 75.93 Neigh | 0.059645 | 0.059645 | 0.059645 | 0.0 | 11.48 Comm | 0.018718 | 0.018718 | 0.018718 | 0.0 | 3.60 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.12 Other | | 0.04602 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802468 -453.01163 -453.01163 -92.400046 -183.1496 -115.87222 21.821686 -453.01163 0 802500 -453.01272 -453.01272 -19.393956 -12.463069 -13.10389 -32.61491 -453.01272 0 802600 -453.01294 -453.01294 -0.39837767 -7.7452951 -7.0168082 13.56697 -453.01294 0 802700 -453.01304 -453.01304 0.65627931 -0.29226311 -0.48067838 2.7417794 -453.01304 0 802800 -453.01304 -453.01304 9.7853264 10.581933 10.643602 8.1304441 -453.01304 0 802900 -453.01304 -453.01304 3.7009048 0.88786986 0.21862118 9.9962235 -453.01304 0 803000 -453.01305 -453.01305 10.705512 16.848806 18.228825 -2.961096 -453.01305 0 803100 -453.01305 -453.01305 1.3749012 2.023553 1.3089959 0.79215479 -453.01305 0 803200 -453.01305 -453.01305 -0.015232906 -0.0037366322 -0.0092064919 -0.032755594 -453.01305 0 803300 -453.01305 -453.01305 -0.017808722 -0.02523686 -0.013320105 -0.014869201 -453.01305 0 803400 -453.01305 -453.01305 -0.0036519292 0.00078092633 -0.0056883411 -0.0060483727 -453.01305 0 803500 -453.01305 -453.01305 -0.0019858075 0.001197642 -0.0013583639 -0.0057967007 -453.01305 0 803600 -453.01305 -453.01305 0.0015764979 0.0018644062 0.0016292448 0.0012358428 -453.01305 0 803700 -453.01305 -453.01305 1.6599259e-07 9.3166088e-07 3.8532752e-07 -8.1901062e-07 -453.01305 0 803800 -453.01305 -453.01305 7.8942228e-08 1.8021992e-07 2.9884482e-08 2.6722283e-08 -453.01305 0 803900 -453.01305 -453.01305 -1.7608271e-09 -3.9721031e-09 1.1218489e-09 -2.4322272e-09 -453.01305 0 803909 -453.01305 -453.01305 2.2888079e-09 4.8470356e-09 -3.1725459e-09 5.191934e-09 -453.01305 0 Loop time of 1.12918 on 1 procs for 1441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.011630085 -453.013049545 -453.013049545 Force two-norm initial, final = 0.262848 9.01529e-12 Force max component initial, final = 0.194599 5.51557e-12 Final line search alpha, max atom move = 1 5.51557e-12 Iterations, force evaluations = 1441 2882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84847 | 0.84847 | 0.84847 | 0.0 | 75.14 Neigh | 0.1377 | 0.1377 | 0.1377 | 0.0 | 12.19 Comm | 0.041413 | 0.041413 | 0.041413 | 0.0 | 3.67 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.11 Other | | 0.1001 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 372 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803909 -453.04625 -453.04625 -313.25695 -130.14087 -196.7939 -612.83609 -453.04625 0 804000 -453.04791 -453.04791 -24.401312 -26.438952 -29.191675 -17.573309 -453.04791 0 804100 -453.04793 -453.04793 0.55759868 -1.8431243 -3.0859874 6.6019077 -453.04793 0 804200 -453.04794 -453.04794 7.6612649 9.3713305 7.7889257 5.8235384 -453.04794 0 804300 -453.04794 -453.04794 2.6582526 0.33781095 4.5213597 3.1155873 -453.04794 0 804400 -453.04794 -453.04794 -0.010643665 0.021023256 0.06325595 -0.1162102 -453.04794 0 804500 -453.04794 -453.04794 -0.055354073 -0.12490843 -0.0082776607 -0.032876128 -453.04794 0 804600 -453.04794 -453.04794 -0.027513009 0.0046132175 -0.05176318 -0.035389064 -453.04794 0 804700 -453.04794 -453.04794 0.013584694 0.016618108 0.0021542536 0.02198172 -453.04794 0 804800 -453.04794 -453.04794 0.012951469 0.0082814701 0.022892226 0.0076807108 -453.04794 0 804900 -453.04794 -453.04794 0.01117044 0.0016381027 0.012905885 0.018967334 -453.04794 0 805000 -453.04794 -453.04794 -0.00058781855 -0.0037965583 -0.0044147852 0.0064478878 -453.04794 0 805100 -453.04794 -453.04794 -9.5761089e-06 -5.6647424e-05 -5.734853e-05 8.5267627e-05 -453.04794 0 805200 -453.04794 -453.04794 -1.3815527e-07 -4.8281947e-08 -1.8317236e-07 -1.830115e-07 -453.04794 0 805300 -453.04794 -453.04794 -8.6970862e-09 5.1711756e-09 -4.1017536e-08 9.7551014e-09 -453.04794 0 805400 -453.04794 -453.04794 -2.2519503e-08 -1.4711366e-08 -1.5712831e-08 -3.7134312e-08 -453.04794 0 805423 -453.04794 -453.04794 1.8532192e-08 1.4618448e-08 2.1464796e-08 1.9513332e-08 -453.04794 0 Loop time of 1.19042 on 1 procs for 1514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.046247851 -453.047941232 -453.047941232 Force two-norm initial, final = 0.712733 3.53134e-11 Force max component initial, final = 0.651123 2.28026e-11 Final line search alpha, max atom move = 1 2.28026e-11 Iterations, force evaluations = 1514 3028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92793 | 0.92793 | 0.92793 | 0.0 | 77.95 Neigh | 0.10786 | 0.10786 | 0.10786 | 0.0 | 9.06 Comm | 0.041929 | 0.041929 | 0.041929 | 0.0 | 3.52 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.12 Other | | 0.111 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 276 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805423 -453.07774 -453.07774 -425.50508 -190.84593 -185.25961 -900.40971 -453.07774 0 805500 -453.08136 -453.08136 40.767592 141.31622 50.915124 -69.928571 -453.08136 0 805600 -453.0818 -453.0818 8.4788176 6.6711297 9.0570734 9.7082495 -453.0818 0 805700 -453.08181 -453.08181 -1.6046305 -0.29986002 -5.2759966 0.76196515 -453.08181 0 805800 -453.08182 -453.08182 -12.8449 -11.352729 -10.89977 -16.282202 -453.08182 0 805900 -453.08182 -453.08182 -3.6270947 -4.5284567 -4.6412405 -1.7115869 -453.08182 0 806000 -453.08182 -453.08182 -1.2164786 -1.7304896 -2.3728949 0.45394865 -453.08182 0 806100 -453.08183 -453.08183 -0.30119846 -0.13287634 -0.41088583 -0.35983322 -453.08183 0 806200 -453.08183 -453.08183 0.0044539963 0.0081064256 0.022679001 -0.017423438 -453.08183 0 806300 -453.08183 -453.08183 0.013719967 0.020898033 0.015039511 0.0052223584 -453.08183 0 806372 -453.08183 -453.08183 0.0062533648 0.016250637 0.0057066298 -0.003197172 -453.08183 0 Loop time of 0.842998 on 1 procs for 949 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 = -453.077741262 -453.081826817 -453.081826817 Force two-norm initial, final = 1.01123 1.90294e-05 Force max component initial, final = 0.956533 1.72563e-05 Final line search alpha, max atom move = 1 1.72563e-05 Iterations, force evaluations = 949 1915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60833 | 0.60833 | 0.60833 | 0.0 | 72.16 Neigh | 0.12521 | 0.12521 | 0.12521 | 0.0 | 14.85 Comm | 0.032429 | 0.032429 | 0.032429 | 0.0 | 3.85 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.11 Other | | 0.07595 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 324 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806372 -453.12059 -453.12059 -258.86336 -16.369129 -163.98125 -596.23972 -453.12059 0 806400 -453.12187 -453.12187 -95.873304 -34.272247 -31.257799 -222.08987 -453.12187 0 806500 -453.1221 -453.1221 -6.8899304 -9.1974394 -2.6502703 -8.8220814 -453.1221 0 806600 -453.12213 -453.12213 -11.281209 -11.687939 -12.230654 -9.9250362 -453.12213 0 806700 -453.12215 -453.12215 5.0361161 4.5320197 4.9534154 5.6229131 -453.12215 0 806800 -453.12215 -453.12215 0.19471601 -3.0456437 5.0487552 -1.4189635 -453.12215 0 806900 -453.12215 -453.12215 0.11249753 0.10580031 0.097115837 0.13457644 -453.12215 0 806941 -453.12215 -453.12215 0.02223066 0.013040165 0.022289203 0.031362611 -453.12215 0 Loop time of 0.555476 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 = -453.120591896 -453.122151359 -453.122151359 Force two-norm initial, final = 0.668733 5.46868e-05 Force max component initial, final = 0.633203 3.33141e-05 Final line search alpha, max atom move = 1 3.33141e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36091 | 0.36091 | 0.36091 | 0.0 | 64.97 Neigh | 0.12558 | 0.12558 | 0.12558 | 0.0 | 22.61 Comm | 0.022801 | 0.022801 | 0.022801 | 0.0 | 4.10 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.10 Other | | 0.04551 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 313 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806941 -453.1531 -453.1531 -34.60709 163.32917 -121.54154 -145.6089 -453.1531 0 807000 -453.15336 -453.15336 -6.573069 -8.4425292 -7.9734154 -3.3032622 -453.15336 0 807100 -453.15337 -453.15337 -0.47149427 -0.1523349 0.038945277 -1.3010932 -453.15337 0 807200 -453.15338 -453.15338 0.33839794 0.3320741 -0.21343212 0.89655184 -453.15338 0 807300 -453.15338 -453.15338 0.30758811 0.42357883 -0.41923935 0.91842484 -453.15338 0 807400 -453.15338 -453.15338 0.19989559 0.18031399 0.067924801 0.35144797 -453.15338 0 807480 -453.15338 -453.15338 0.047653472 0.024029619 0.098385364 0.020545433 -453.15338 0 Loop time of 0.501834 on 1 procs for 539 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 = -453.153102862 -453.153376449 -453.153376449 Force two-norm initial, final = 0.272792 0.000116848 Force max component initial, final = 0.173428 0.000104478 Final line search alpha, max atom move = 1 0.000104478 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37281 | 0.37281 | 0.37281 | 0.0 | 74.29 Neigh | 0.061481 | 0.061481 | 0.061481 | 0.0 | 12.25 Comm | 0.018754 | 0.018754 | 0.018754 | 0.0 | 3.74 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.12 Other | | 0.0481 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 143 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807480 -453.16876 -453.16876 237.93094 344.53534 -48.007128 417.26463 -453.16876 0 807500 -453.16972 -453.16972 -109.37008 -88.523895 -87.775977 -151.81038 -453.16972 0 807600 -453.17026 -453.17026 -59.981501 -28.757643 -21.409754 -129.77711 -453.17026 0 807700 -453.17035 -453.17035 19.80215 37.459306 22.806261 -0.85911803 -453.17035 0 807800 -453.17039 -453.17039 -4.8480767 -3.9953408 -3.7898747 -6.7590147 -453.17039 0 807900 -453.1704 -453.1704 -79.657167 -56.646416 -118.22027 -64.104814 -453.1704 0 808000 -453.17041 -453.17041 -1.473483 -1.4491146 -1.4503416 -1.520993 -453.17041 0 808100 -453.17042 -453.17042 -2.3041253 -2.5757205 -0.27861069 -4.0580448 -453.17042 0 808200 -453.17042 -453.17042 -0.40387183 -0.28722302 -0.23882275 -0.68556972 -453.17042 0 808300 -453.17042 -453.17042 0.038734112 0.084840094 0.034969024 -0.0036067825 -453.17042 0 808400 -453.17042 -453.17042 0.0030283055 0.001460967 0.0049154835 0.0027084659 -453.17042 0 808500 -453.17042 -453.17042 1.3458162e-05 8.8378487e-05 2.6894926e-05 -7.4898927e-05 -453.17042 0 808600 -453.17042 -453.17042 -2.3886657e-07 -3.1360826e-07 -2.5812708e-07 -1.4486436e-07 -453.17042 0 808609 -453.17042 -453.17042 2.1096729e-08 -8.0603859e-07 8.108152e-07 5.8513576e-08 -453.17042 0 Loop time of 1.02515 on 1 procs for 1129 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.168756719 -453.170417238 -453.170417238 Force two-norm initial, final = 0.579788 1.28034e-09 Force max component initial, final = 0.443055 8.61357e-10 Final line search alpha, max atom move = 1 8.61357e-10 Iterations, force evaluations = 1129 2291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70415 | 0.70415 | 0.70415 | 0.0 | 68.69 Neigh | 0.19112 | 0.19112 | 0.19112 | 0.0 | 18.64 Comm | 0.041003 | 0.041003 | 0.041003 | 0.0 | 4.00 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.10 Other | | 0.08761 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 514 Dangerous builds = 426 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808609 -453.17162 -453.17162 216.46154 322.76036 3.5372113 323.08705 -453.17162 0 808700 -453.17421 -453.17421 83.704553 84.927939 84.474509 81.71121 -453.17421 0 808800 -453.17442 -453.17442 -47.67087 -58.170341 -46.041799 -38.800469 -453.17442 0 808900 -453.1746 -453.1746 -46.842397 -43.18515 -19.700051 -77.641989 -453.1746 0 809000 -453.17463 -453.17463 131.86503 142.77951 145.15112 107.66446 -453.17463 0 809100 -453.17471 -453.17471 -0.5543571 -0.66849365 -0.6006891 -0.39388855 -453.17471 0 809200 -453.17471 -453.17471 -0.029868017 -0.0006470482 0.024265575 -0.11322258 -453.17471 0 809300 -453.17471 -453.17471 0.067410248 -0.016696972 0.126613 0.092314717 -453.17471 0 809400 -453.17471 -453.17471 -0.0029182656 0.0017153184 0.012760691 -0.023230806 -453.17471 0 809500 -453.17471 -453.17471 -0.047784483 -0.016627043 -0.063082567 -0.063643841 -453.17471 0 809600 -453.17471 -453.17471 -0.0010530572 -0.0012484367 -0.0022441767 0.00033344192 -453.17471 0 809700 -453.17471 -453.17471 -0.0016333175 -0.0014530232 -0.0017185705 -0.0017283588 -453.17471 0 809800 -453.17471 -453.17471 -1.6474681e-05 -7.1708779e-06 1.0527003e-06 -4.3305864e-05 -453.17471 0 809900 -453.17471 -453.17471 3.7634765e-08 -3.3822355e-07 -1.0307854e-07 5.5420638e-07 -453.17471 0 810000 -453.17471 -453.17471 5.1486978e-09 7.1219983e-09 -3.7055938e-11 8.361151e-09 -453.17471 0 810085 -453.17471 -453.17471 9.1933743e-09 1.1963312e-08 1.6740347e-08 -1.1235358e-09 -453.17471 0 Loop time of 1.21323 on 1 procs for 1476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.171616361 -453.17470822 -453.17470822 Force two-norm initial, final = 0.498719 2.20648e-11 Force max component initial, final = 0.343118 1.77835e-11 Final line search alpha, max atom move = 1 1.77835e-11 Iterations, force evaluations = 1476 2961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86541 | 0.86541 | 0.86541 | 0.0 | 71.33 Neigh | 0.19383 | 0.19383 | 0.19383 | 0.0 | 15.98 Comm | 0.046862 | 0.046862 | 0.046862 | 0.0 | 3.86 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.11 Other | | 0.1056 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 525 Dangerous builds = 421 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810085 -453.15868 -453.15868 -0.16451023 175.81933 90.502967 -266.81582 -453.15868 0 810100 -453.15902 -453.15902 15.882762 -6.8961958 -63.957551 118.50203 -453.15902 0 810200 -453.15913 -453.15913 14.854947 13.871455 16.852206 13.841181 -453.15913 0 810300 -453.15915 -453.15915 -0.96036244 0.38495749 0.88422732 -4.1502721 -453.15915 0 810400 -453.15915 -453.15915 -2.4139541 -2.6132479 -2.7435821 -1.8850322 -453.15915 0 810500 -453.15916 -453.15916 1.2248999 1.6677202 1.1168286 0.8901509 -453.15916 0 810600 -453.15916 -453.15916 1.1856638 0.72633247 1.6740917 1.1565673 -453.15916 0 810700 -453.15916 -453.15916 -0.82746796 -1.0140616 -0.47348349 -0.99485876 -453.15916 0 810800 -453.15916 -453.15916 -0.018409936 0.0059163061 -0.038935411 -0.022210703 -453.15916 0 810900 -453.15916 -453.15916 -0.067790661 -0.12499161 -0.051501615 -0.026878753 -453.15916 0 811000 -453.15916 -453.15916 -0.046670777 -0.057258406 -0.063186239 -0.019567684 -453.15916 0 811049 -453.15916 -453.15916 0.0054664497 0.002287708 -0.0036426934 0.017754335 -453.15916 0 Loop time of 0.763625 on 1 procs for 964 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 = -453.158683029 -453.159160106 -453.159160106 Force two-norm initial, final = 0.361792 2.09818e-05 Force max component initial, final = 0.283387 1.8862e-05 Final line search alpha, max atom move = 1 1.8862e-05 Iterations, force evaluations = 964 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56299 | 0.56299 | 0.56299 | 0.0 | 73.73 Neigh | 0.10373 | 0.10373 | 0.10373 | 0.0 | 13.58 Comm | 0.028499 | 0.028499 | 0.028499 | 0.0 | 3.73 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.11 Other | | 0.06736 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 296 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811049 -453.1281 -453.1281 319.55316 471.2671 330.25199 157.14039 -453.1281 0 811100 -453.12946 -453.12946 -42.773262 -51.467439 -53.201723 -23.650623 -453.12946 0 811200 -453.12951 -453.12951 1.4249497 -5.8554976 -6.4768127 16.607159 -453.12951 0 811300 -453.12952 -453.12952 -0.98082545 -3.1537807 -1.8491577 2.0604621 -453.12952 0 811400 -453.12953 -453.12953 0.080181904 -0.40475048 -0.60119823 1.2464944 -453.12953 0 811500 -453.12953 -453.12953 0.081037248 -1.1588035 -1.3269909 2.7289061 -453.12953 0 811600 -453.12953 -453.12953 3.7230603 5.5268058 2.2788034 3.3635717 -453.12953 0 811700 -453.12953 -453.12953 2.2933916 2.6342994 2.2722537 1.9736218 -453.12953 0 811800 -453.12953 -453.12953 0.67686213 0.74919016 -0.015683639 1.2970799 -453.12953 0 811900 -453.12953 -453.12953 -0.0039909711 -0.0023125073 -0.0023161235 -0.0073442826 -453.12953 0 811958 -453.12953 -453.12953 -0.0010198411 0.0022315478 -0.0023134661 -0.0029776049 -453.12953 0 Loop time of 0.795874 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.128104181 -453.129534874 -453.129534874 Force two-norm initial, final = 0.654978 7.51013e-06 Force max component initial, final = 0.500525 3.16322e-06 Final line search alpha, max atom move = 1 3.16322e-06 Iterations, force evaluations = 909 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5674 | 0.5674 | 0.5674 | 0.0 | 71.29 Neigh | 0.12647 | 0.12647 | 0.12647 | 0.0 | 15.89 Comm | 0.030589 | 0.030589 | 0.030589 | 0.0 | 3.84 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.11 Other | | 0.07035 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 349 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811958 -453.07785 -453.07785 149.02123 11.976171 99.050261 336.03725 -453.07785 0 812000 -453.07918 -453.07918 -7.6659584 -16.235661 -26.205732 19.443518 -453.07918 0 812100 -453.07925 -453.07925 0.70706654 1.0460754 1.6561749 -0.58105063 -453.07925 0 812200 -453.07925 -453.07925 -0.57070869 -2.588931 -1.3440481 2.220853 -453.07925 0 812300 -453.07925 -453.07925 -0.034591735 0.013177843 0.11662171 -0.23357476 -453.07925 0 812400 -453.07925 -453.07925 2.1343558 0.87110699 3.0803697 2.4515908 -453.07925 0 812500 -453.07925 -453.07925 0.015871577 0.020288623 0.020559817 0.0067662902 -453.07925 0 812600 -453.07925 -453.07925 0.068903303 0.054371776 0.0918875 0.060450633 -453.07925 0 812673 -453.07925 -453.07925 0.00036929841 0.0044909905 0.002545064 -0.0059281593 -453.07925 0 Loop time of 0.558645 on 1 procs for 715 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 = -453.077847442 -453.079252473 -453.079252473 Force two-norm initial, final = 0.405583 8.39228e-06 Force max component initial, final = 0.356955 6.29657e-06 Final line search alpha, max atom move = 1 6.29657e-06 Iterations, force evaluations = 715 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4221 | 0.4221 | 0.4221 | 0.0 | 75.56 Neigh | 0.064511 | 0.064511 | 0.064511 | 0.0 | 11.55 Comm | 0.020575 | 0.020575 | 0.020575 | 0.0 | 3.68 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.12 Other | | 0.05069 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 169 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812673 -453.00782 -453.00782 338.90001 90.369985 308.39668 617.93337 -453.00782 0 812700 -453.01045 -453.01045 -70.98347 -76.392513 -73.322026 -63.23587 -453.01045 0 812800 -453.01078 -453.01078 -11.126478 -12.227357 -7.2699734 -13.882105 -453.01078 0 812900 -453.01084 -453.01084 -2.6878313 2.8308863 3.3959492 -14.290329 -453.01084 0 813000 -453.01084 -453.01084 -3.0765756 -0.49616814 -4.9518904 -3.7816682 -453.01084 0 813100 -453.01084 -453.01084 -0.011532645 -0.075433249 -0.42091962 0.46175494 -453.01084 0 813200 -453.01084 -453.01084 -0.042336023 -0.061914503 0.0012531481 -0.066346715 -453.01084 0 813300 -453.01084 -453.01084 0.010965664 0.021126109 0.010677004 0.0010938796 -453.01084 0 813400 -453.01084 -453.01084 0.00080249017 0.0013060529 0.00024655784 0.00085485982 -453.01084 0 813500 -453.01084 -453.01084 5.8519889e-06 -2.3321572e-05 -2.0430627e-05 6.1308166e-05 -453.01084 0 813600 -453.01084 -453.01084 2.6754648e-06 3.3639379e-06 2.7020268e-06 1.9604296e-06 -453.01084 0 813700 -453.01084 -453.01084 2.3458359e-08 -5.8018321e-08 8.2616304e-08 4.5777092e-08 -453.01084 0 813789 -453.01084 -453.01084 1.8830266e-09 8.0675245e-09 -5.0037725e-09 2.5853279e-09 -453.01084 0 Loop time of 0.858704 on 1 procs for 1116 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 = -453.007818238 -453.010842509 -453.010842509 Force two-norm initial, final = 0.772461 1.19095e-11 Force max component initial, final = 0.656459 8.57448e-12 Final line search alpha, max atom move = 1 8.57448e-12 Iterations, force evaluations = 1116 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65813 | 0.65813 | 0.65813 | 0.0 | 76.64 Neigh | 0.090239 | 0.090239 | 0.090239 | 0.0 | 10.51 Comm | 0.030923 | 0.030923 | 0.030923 | 0.0 | 3.60 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.12 Other | | 0.07824 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 242 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813789 -452.9283 -452.9283 382.46431 79.351744 321.28541 746.75579 -452.9283 0 813800 -452.93114 -452.93114 -185.47727 -135.36474 -164.87097 -256.19611 -452.93114 0 813900 -452.93205 -452.93205 20.570359 8.3893508 28.517702 24.804023 -452.93205 0 814000 -452.9321 -452.9321 18.700918 29.087783 24.962442 2.0525298 -452.9321 0 814100 -452.93213 -452.93213 6.4231895 7.4170525 7.5646143 4.2879017 -452.93213 0 814200 -452.93213 -452.93213 3.7308764 4.768249 4.9639154 1.4604649 -452.93213 0 814300 -452.93214 -452.93214 -1.1429931 -0.45508918 -1.977283 -0.99660708 -452.93214 0 814400 -452.93214 -452.93214 -0.0033969046 -0.023735159 -0.046225661 0.059770106 -452.93214 0 814500 -452.93214 -452.93214 8.0328404e-05 0.00010443244 6.4425999e-05 7.2126778e-05 -452.93214 0 814600 -452.93214 -452.93214 -7.9088243e-06 -7.1155218e-06 -8.0569776e-06 -8.5539734e-06 -452.93214 0 814700 -452.93214 -452.93214 -3.6572127e-08 1.6125223e-07 -9.1691979e-08 -1.7927664e-07 -452.93214 0 814743 -452.93214 -452.93214 7.4964876e-10 4.8635627e-09 2.5443545e-09 -5.1589709e-09 -452.93214 0 Loop time of 0.771246 on 1 procs for 954 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 = -452.928297485 -452.932136528 -452.932136528 Force two-norm initial, final = 0.901712 1.46114e-11 Force max component initial, final = 0.793476 5.48102e-12 Final line search alpha, max atom move = 1 5.48102e-12 Iterations, force evaluations = 954 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54754 | 0.54754 | 0.54754 | 0.0 | 70.99 Neigh | 0.12808 | 0.12808 | 0.12808 | 0.0 | 16.61 Comm | 0.029807 | 0.029807 | 0.029807 | 0.0 | 3.86 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.11 Other | | 0.06482 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 354 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814743 -452.84388 -452.84388 298.5719 78.153728 54.195585 763.3664 -452.84388 0 814800 -452.84725 -452.84725 102.67164 93.269169 126.72427 88.021488 -452.84725 0 814900 -452.84744 -452.84744 -14.196613 -18.060323 -9.2305108 -15.299006 -452.84744 0 815000 -452.8475 -452.8475 -5.9739461 -5.858056 -5.9599395 -6.1038427 -452.8475 0 815100 -452.84751 -452.84751 -0.34287147 -0.57172576 -0.27300034 -0.1838883 -452.84751 0 815200 -452.84751 -452.84751 -0.51764507 -0.76503882 0.47777922 -1.2656756 -452.84751 0 815300 -452.84751 -452.84751 -0.034148687 -0.043079989 -0.039075255 -0.020290818 -452.84751 0 815390 -452.84751 -452.84751 0.0085506346 0.0074105732 0.0085419718 0.0096993588 -452.84751 0 Loop time of 0.535469 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 = -452.843878998 -452.847507392 -452.847507392 Force two-norm initial, final = 0.849351 1.67978e-05 Force max component initial, final = 0.811319 1.03059e-05 Final line search alpha, max atom move = 1 1.03059e-05 Iterations, force evaluations = 647 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38246 | 0.38246 | 0.38246 | 0.0 | 71.42 Neigh | 0.085496 | 0.085496 | 0.085496 | 0.0 | 15.97 Comm | 0.020503 | 0.020503 | 0.020503 | 0.0 | 3.83 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.11 Other | | 0.0463 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 234 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815390 -452.81405 -452.81405 284.65929 153.07199 151.15145 549.75442 -452.81405 0 815400 -452.81483 -452.81483 -3.0343993 -25.616819 -35.442203 51.955824 -452.81483 0 815500 -452.81555 -452.81555 27.467641 13.395386 39.160391 29.847147 -452.81555 0 815600 -452.81567 -452.81567 13.013535 23.279199 11.783385 3.9780227 -452.81567 0 815700 -452.81569 -452.81569 5.2626749 13.083044 4.3415918 -1.6366108 -452.81569 0 815800 -452.8157 -452.8157 17.761337 14.650287 24.249264 14.38446 -452.8157 0 815900 -452.81572 -452.81572 3.5550911 3.2199799 4.103503 3.3417905 -452.81572 0 816000 -452.81572 -452.81572 0.72464734 0.97827655 0.33495049 0.86071497 -452.81572 0 816100 -452.81572 -452.81572 0.2391246 0.11187019 0.37877859 0.22672501 -452.81572 0 816200 -452.81572 -452.81572 -0.027527962 0.015392015 -0.092534756 -0.0054411436 -452.81572 0 816300 -452.81572 -452.81572 0.015935269 0.021716455 0.011063118 0.015026235 -452.81572 0 816400 -452.81572 -452.81572 0.00098761038 0.00072497809 0.0010201331 0.0012177199 -452.81572 0 816500 -452.81572 -452.81572 -1.1652327e-05 -0.0001695017 0.0001055242 2.9020525e-05 -452.81572 0 816600 -452.81572 -452.81572 -4.3949733e-07 -1.5512221e-06 1.0979779e-06 -8.6524775e-07 -452.81572 0 816700 -452.81572 -452.81572 6.5949096e-07 8.6406899e-07 5.6448214e-07 5.4992177e-07 -452.81572 0 816800 -452.81572 -452.81572 -1.4557235e-09 -9.6298255e-10 1.6226684e-09 -5.0268563e-09 -452.81572 0 816850 -452.81572 -452.81572 -9.3023626e-09 -2.362209e-08 -4.9470587e-09 6.6206121e-10 -452.81572 0 Loop time of 1.31792 on 1 procs for 1460 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 = -452.814051642 -452.815718569 -452.815718569 Force two-norm initial, final = 0.63724 2.68984e-11 Force max component initial, final = 0.584406 2.51216e-11 Final line search alpha, max atom move = 1 2.51216e-11 Iterations, force evaluations = 1460 2927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0024 | 1.0024 | 1.0024 | 0.0 | 76.06 Neigh | 0.13374 | 0.13374 | 0.13374 | 0.0 | 10.15 Comm | 0.044154 | 0.044154 | 0.044154 | 0.0 | 3.35 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 0.11 Other | | 0.1359 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 338 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816850 -452.74066 -452.74066 571.50551 378.41472 222.61315 1113.4886 -452.74066 0 816900 -452.74504 -452.74504 86.05521 104.17646 96.528735 57.460434 -452.74504 0 817000 -452.74532 -452.74532 26.662597 29.351543 26.986499 23.64975 -452.74532 0 817100 -452.74536 -452.74536 8.0707881 3.1703737 9.5182841 11.523706 -452.74536 0 817200 -452.74539 -452.74539 1.5874311 0.4700007 -2.7601717 7.0524642 -452.74539 0 817300 -452.74539 -452.74539 0.11948127 0.41124961 0.63084888 -0.68365469 -452.74539 0 817400 -452.74539 -452.74539 -0.075343242 0.026735905 0.15227882 -0.40504445 -452.74539 0 817500 -452.74539 -452.74539 0.13892966 0.13837925 0.24793942 0.030470306 -452.74539 0 817600 -452.74539 -452.74539 0.00082446973 0.00033887917 0.00077490378 0.0013596262 -452.74539 0 817675 -452.74539 -452.74539 -0.0023266234 -0.00074270816 -0.0031251967 -0.0031119655 -452.74539 0 Loop time of 0.977962 on 1 procs for 825 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 = -452.740662577 -452.745388785 -452.745388785 Force two-norm initial, final = 1.30104 4.80935e-06 Force max component initial, final = 1.18397 3.32462e-06 Final line search alpha, max atom move = 1 3.32462e-06 Iterations, force evaluations = 825 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66327 | 0.66327 | 0.66327 | 0.0 | 67.82 Neigh | 0.16266 | 0.16266 | 0.16266 | 0.0 | 16.63 Comm | 0.030611 | 0.030611 | 0.030611 | 0.0 | 3.13 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.09 Other | | 0.1204 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 333 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817675 -452.67942 -452.67942 396.9637 85.736243 250.45532 854.69954 -452.67942 0 817700 -452.68318 -452.68318 30.296492 44.898396 88.95646 -42.96538 -452.68318 0 817800 -452.68412 -452.68412 -11.640517 2.2384688 -0.19689602 -36.963125 -452.68412 0 817900 -452.68417 -452.68417 -1.3444409 -3.4382589 -2.6754775 2.0804138 -452.68417 0 818000 -452.68419 -452.68419 13.471987 6.2634468 17.044175 17.10834 -452.68419 0 818100 -452.68419 -452.68419 0.68243086 -0.38522857 -0.30517283 2.737694 -452.68419 0 818200 -452.6842 -452.6842 -0.45299482 5.2693187 6.8629406 -13.491244 -452.6842 0 818300 -452.6842 -452.6842 1.4136223 0.85729447 0.88248612 2.5010862 -452.6842 0 818400 -452.6842 -452.6842 0.1952489 0.13798068 0.016848557 0.43091744 -452.6842 0 818454 -452.6842 -452.6842 -0.030057281 -0.050047136 -0.054516737 0.014392029 -452.6842 0 Loop time of 0.865409 on 1 procs for 779 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 = -452.67941767 -452.684203716 -452.684203716 Force two-norm initial, final = 0.976023 0.000118696 Force max component initial, final = 0.90909 5.8001e-05 Final line search alpha, max atom move = 1 5.8001e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55278 | 0.55278 | 0.55278 | 0.0 | 63.87 Neigh | 0.19449 | 0.19449 | 0.19449 | 0.0 | 22.47 Comm | 0.033754 | 0.033754 | 0.033754 | 0.0 | 3.90 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.09 Other | | 0.08345 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 446 Dangerous builds = 333 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818454 -452.62521 -452.62521 -8.0642646 -132.50788 -200.2821 308.59719 -452.62521 0 818500 -452.62605 -452.62605 -170.4843 -170.24594 -168.81392 -172.39304 -452.62605 0 818600 -452.6261 -452.6261 -16.971817 -28.925534 -6.0868372 -15.903081 -452.6261 0 818700 -452.6261 -452.6261 -0.19849764 -0.5423781 -0.62427695 0.57116214 -452.6261 0 818800 -452.6261 -452.6261 -0.13129188 -0.59299995 -0.25680156 0.45592587 -452.6261 0 818900 -452.6261 -452.6261 -0.4329755 -0.4370907 -0.46763065 -0.39420516 -452.6261 0 818991 -452.6261 -452.6261 0.0064546427 0.0073920371 0.0051333688 0.0068385222 -452.6261 0 Loop time of 0.569892 on 1 procs for 537 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 = -452.625211099 -452.626103379 -452.626103379 Force two-norm initial, final = 0.432441 1.37371e-05 Force max component initial, final = 0.328323 7.86535e-06 Final line search alpha, max atom move = 1 7.86535e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39152 | 0.39152 | 0.39152 | 0.0 | 68.70 Neigh | 0.10214 | 0.10214 | 0.10214 | 0.0 | 17.92 Comm | 0.030538 | 0.030538 | 0.030538 | 0.0 | 5.36 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.10 Other | | 0.04506 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 164 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818991 -452.57811 -452.57811 55.544954 -75.682926 -118.63496 360.95274 -452.57811 0 819000 -452.57868 -452.57868 -41.32488 -28.610718 -23.538711 -71.82521 -452.57868 0 819100 -452.57885 -452.57885 -7.7146819 -8.4602971 -8.5939975 -6.0897512 -452.57885 0 819200 -452.57886 -452.57886 1.550574 0.4977739 9.2105633 -5.0566152 -452.57886 0 819300 -452.57886 -452.57886 0.020790711 1.8749461 -0.86667875 -0.94589526 -452.57886 0 819400 -452.57886 -452.57886 -0.33500237 -0.011117371 0.76553046 -1.7594202 -452.57886 0 819500 -452.57886 -452.57886 0.16306388 -0.068190039 0.252658 0.30472369 -452.57886 0 819600 -452.57886 -452.57886 -0.0012731574 -0.016645638 -0.020379024 0.03320519 -452.57886 0 819634 -452.57886 -452.57886 -0.00055230452 -0.017627681 0.0027685638 0.013202203 -452.57886 0 Loop time of 0.713538 on 1 procs for 643 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 = -452.57811403 -452.57885891 -452.57885891 Force two-norm initial, final = 0.425369 2.38741e-05 Force max component initial, final = 0.384036 1.87573e-05 Final line search alpha, max atom move = 1 1.87573e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51823 | 0.51823 | 0.51823 | 0.0 | 72.63 Neigh | 0.086483 | 0.086483 | 0.086483 | 0.0 | 12.12 Comm | 0.021475 | 0.021475 | 0.021475 | 0.0 | 3.01 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.10 Other | | 0.0865 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 138 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 : 819634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819634 -452.54043 -452.54043 98.943137 1.4781186 -20.175133 315.52642 -452.54043 0 819700 -452.54096 -452.54096 44.098853 38.757875 39.72849 53.810193 -452.54096 0 819800 -452.54097 -452.54097 -0.086044097 -0.22651024 -0.23293089 0.20130884 -452.54097 0 819900 -452.54097 -452.54097 -3.6894889 -2.183114 -2.0307934 -6.8545595 -452.54097 0 820000 -452.54097 -452.54097 0.014491103 -0.10397999 -0.064639992 0.21209329 -452.54097 0 820015 -452.54097 -452.54097 0.049200077 0.044779002 0.061568042 0.041253186 -452.54097 0 Loop time of 0.342072 on 1 procs for 381 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 = -452.540432973 -452.540973953 -452.540973953 Force two-norm initial, final = 0.348415 9.26835e-05 Force max component initial, final = 0.335722 6.55174e-05 Final line search alpha, max atom move = 1 6.55174e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24782 | 0.24782 | 0.24782 | 0.0 | 72.45 Neigh | 0.049986 | 0.049986 | 0.049986 | 0.0 | 14.61 Comm | 0.012808 | 0.012808 | 0.012808 | 0.0 | 3.74 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.11 Other | | 0.031 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 112 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 : 820015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820015 -452.51229 -452.51229 133.31325 133.47216 7.1807866 259.2868 -452.51229 0 820100 -452.51264 -452.51264 -6.8185936 -6.582112 -5.9076735 -7.9659953 -452.51264 0 820200 -452.51265 -452.51265 5.7364884 0.29592684 5.7822418 11.131297 -452.51265 0 820300 -452.51265 -452.51265 0.80055814 0.38820976 1.3472863 0.66617831 -452.51265 0 820400 -452.51265 -452.51265 0.62878347 0.50377253 0.53573302 0.84684486 -452.51265 0 820500 -452.51265 -452.51265 0.038702442 0.059401857 0.013322226 0.043383244 -452.51265 0 820582 -452.51265 -452.51265 0.0094216309 0.018024451 0.0041166321 0.0061238096 -452.51265 0 Loop time of 0.615081 on 1 procs for 567 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 = -452.512285131 -452.512652706 -452.512652706 Force two-norm initial, final = 0.319164 2.10988e-05 Force max component initial, final = 0.275901 1.91797e-05 Final line search alpha, max atom move = 1 1.91797e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45733 | 0.45733 | 0.45733 | 0.0 | 74.35 Neigh | 0.08691 | 0.08691 | 0.08691 | 0.0 | 14.13 Comm | 0.019282 | 0.019282 | 0.019282 | 0.0 | 3.13 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.10 Other | | 0.05087 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820582 -452.50006 -452.50006 372.26148 768.89663 13.260129 334.62767 -452.50006 0 820600 -452.50071 -452.50071 5.3285606 -3.302735 39.374352 -20.085935 -452.50071 0 820700 -452.50081 -452.50081 0.57177318 0.92719169 -1.0913878 1.8795157 -452.50081 0 820800 -452.50081 -452.50081 -4.8868122 -10.919715 1.14703 -4.8877522 -452.50081 0 820900 -452.50081 -452.50081 -0.029671078 0.13271007 -0.046938715 -0.17478459 -452.50081 0 821000 -452.50081 -452.50081 -0.035128065 -0.028403065 -0.036825805 -0.040155325 -452.50081 0 821100 -452.50081 -452.50081 0.14610077 0.13449308 0.11803347 0.18577575 -452.50081 0 821200 -452.50081 -452.50081 -0.016949661 -0.032826792 -0.007848862 -0.010173327 -452.50081 0 821300 -452.50081 -452.50081 0.0061260451 0.0069011841 0.011317449 0.00015950182 -452.50081 0 821400 -452.50081 -452.50081 0.0058468123 0.014329579 -0.0097697246 0.012980582 -452.50081 0 821500 -452.50081 -452.50081 -0.012173068 -0.0048882351 -0.01170831 -0.019922659 -452.50081 0 821600 -452.50081 -452.50081 -0.0037038258 0.00054551991 -0.0042205961 -0.0074364012 -452.50081 0 821627 -452.50081 -452.50081 -0.0012935305 0.0012162439 0.00014860081 -0.0052454363 -452.50081 0 Loop time of 0.918558 on 1 procs for 1045 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 = -452.500055911 -452.500809968 -452.500809968 Force two-norm initial, final = 0.897745 6.17197e-06 Force max component initial, final = 0.818233 5.583e-06 Final line search alpha, max atom move = 1 5.583e-06 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72402 | 0.72402 | 0.72402 | 0.0 | 78.82 Neigh | 0.082433 | 0.082433 | 0.082433 | 0.0 | 8.97 Comm | 0.028036 | 0.028036 | 0.028036 | 0.0 | 3.05 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.11 Other | | 0.08284 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821627 -452.50096 -452.50096 -16.557209 -33.22586 -7.9820845 -8.4636822 -452.50096 0 821700 -452.50096 -452.50096 -0.066440178 0.24299816 -0.14789201 -0.29442668 -452.50096 0 821800 -452.50096 -452.50096 -0.2181945 0.13575257 -0.29702054 -0.49331553 -452.50096 0 821900 -452.50096 -452.50096 -0.0076365048 -0.010484677 -0.0017687606 -0.010656077 -452.50096 0 822000 -452.50096 -452.50096 0.01311667 0.015442834 0.012548763 0.011358414 -452.50096 0 822100 -452.50096 -452.50096 0.00078302072 0.001031163 -0.00053179314 0.0018496923 -452.50096 0 822200 -452.50096 -452.50096 0.00086504176 0.0010841814 0.00068800156 0.00082294233 -452.50096 0 822300 -452.50096 -452.50096 2.0059153e-05 5.2522064e-05 1.6179167e-05 -8.5237721e-06 -452.50096 0 822308 -452.50096 -452.50096 6.1037417e-05 5.1828094e-05 5.575005e-05 7.5534106e-05 -452.50096 0 Loop time of 0.572913 on 1 procs for 681 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.500957043 -452.500961364 -452.500961364 Force two-norm initial, final = 0.0383663 1.29751e-07 Force max component initial, final = 0.035364 8.03939e-08 Final line search alpha, max atom move = 1 8.03939e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50267 | 0.50267 | 0.50267 | 0.0 | 87.74 Neigh | 0.0034988 | 0.0034988 | 0.0034988 | 0.0 | 0.61 Comm | 0.015673 | 0.015673 | 0.015673 | 0.0 | 2.74 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.11 Other | | 0.05033 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822308 -452.51212 -452.51212 -295.46264 -580.16116 -27.887114 -278.33963 -452.51212 0 822400 -452.51266 -452.51266 20.245588 35.299604 23.842475 1.594685 -452.51266 0 822500 -452.51268 -452.51268 -0.2969623 -1.9205327 -2.5648527 3.5944984 -452.51268 0 822600 -452.51268 -452.51268 2.4631085 2.6646103 1.476569 3.2481462 -452.51268 0 822700 -452.51268 -452.51268 0.34514976 -0.71306212 1.1820693 0.56644209 -452.51268 0 822800 -452.51268 -452.51268 0.028959376 -0.13073984 0.14580087 0.071817098 -452.51268 0 822826 -452.51268 -452.51268 0.04070936 0.042799216 0.02581253 0.053516334 -452.51268 0 Loop time of 0.771045 on 1 procs for 518 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 = -452.512116276 -452.512681549 -452.512681549 Force two-norm initial, final = 0.690426 9.75307e-05 Force max component initial, final = 0.617491 5.69506e-05 Final line search alpha, max atom move = 1 5.69506e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52552 | 0.52552 | 0.52552 | 0.0 | 68.16 Neigh | 0.13451 | 0.13451 | 0.13451 | 0.0 | 17.45 Comm | 0.04733 | 0.04733 | 0.04733 | 0.0 | 6.14 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.07 Other | | 0.06306 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 190 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822826 -452.54065 -452.54065 -133.60122 -126.52979 -21.06234 -253.21154 -452.54065 0 822900 -452.54099 -452.54099 5.8500267 6.3641853 16.378556 -5.1926613 -452.54099 0 823000 -452.541 -452.541 0.11142747 0.29178506 0.50180658 -0.45930923 -452.541 0 823100 -452.541 -452.541 -0.19133045 -0.34103496 0.4802477 -0.7132041 -452.541 0 823200 -452.541 -452.541 0.1357836 0.35857575 0.024338962 0.024436084 -452.541 0 823300 -452.541 -452.541 0.037235063 0.033896017 0.036817603 0.040991569 -452.541 0 823400 -452.541 -452.541 -0.030220205 -0.037049794 -0.034186136 -0.019424685 -452.541 0 823500 -452.541 -452.541 -3.3681808e-06 -0.00021224456 0.00027563011 -7.3490096e-05 -452.541 0 823600 -452.541 -452.541 -1.1272736e-07 -1.5278029e-07 -7.2559819e-08 -1.1284197e-07 -452.541 0 823700 -452.541 -452.541 3.2917981e-08 -1.4686936e-08 5.3100332e-08 6.0340548e-08 -452.541 0 823790 -452.541 -452.541 -3.8650853e-09 -2.8608985e-09 -1.1590802e-09 -7.5752772e-09 -452.541 0 Loop time of 1.08996 on 1 procs for 964 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 = -452.540646428 -452.541004026 -452.541004026 Force two-norm initial, final = 0.31072 8.98025e-12 Force max component initial, final = 0.269461 8.06153e-12 Final line search alpha, max atom move = 1 8.06153e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91863 | 0.91863 | 0.91863 | 0.0 | 84.28 Neigh | 0.044796 | 0.044796 | 0.044796 | 0.0 | 4.11 Comm | 0.027492 | 0.027492 | 0.027492 | 0.0 | 2.52 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.10 Other | | 0.09785 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15532 ave 15532 max 15532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15532 Ave neighs/atom = 133.897 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823790 -452.57835 -452.57835 -90.394854 20.465504 11.541007 -303.19107 -452.57835 0 823800 -452.5786 -452.5786 22.899581 -61.425735 -72.682708 202.80719 -452.5786 0 823900 -452.57886 -452.57886 -2.0779171 -0.52353549 -0.52954697 -5.1806689 -452.57886 0 824000 -452.57886 -452.57886 8.7975528 6.8898497 9.8195331 9.6832758 -452.57886 0 824100 -452.57886 -452.57886 -0.034269402 -0.066834664 -0.062030047 0.026056505 -452.57886 0 824200 -452.57886 -452.57886 -0.14975288 -0.14984669 -0.18922873 -0.11018323 -452.57886 0 824268 -452.57886 -452.57886 -0.017053515 -0.028712212 -0.014523775 -0.0079245575 -452.57886 0 Loop time of 0.449562 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.57834545 -452.578859774 -452.578859774 Force two-norm initial, final = 0.334835 4.53589e-05 Force max component initial, final = 0.322621 3.05485e-05 Final line search alpha, max atom move = 1 3.05485e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32554 | 0.32554 | 0.32554 | 0.0 | 72.41 Neigh | 0.066928 | 0.066928 | 0.066928 | 0.0 | 14.89 Comm | 0.01667 | 0.01667 | 0.01667 | 0.0 | 3.71 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.11 Other | | 0.03984 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 154 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824268 -452.62531 -452.62531 -38.829658 104.05303 121.7276 -342.26961 -452.62531 0 824300 -452.62593 -452.62593 51.053956 68.84981 90.7686 -6.4565431 -452.62593 0 824400 -452.626 -452.626 0.46749358 -0.78163185 -1.2883991 3.4725117 -452.626 0 824500 -452.62601 -452.62601 -0.76381224 -0.26655132 -0.30677376 -1.7181116 -452.62601 0 824600 -452.62601 -452.62601 -0.92806957 -1.6087061 -0.00054036847 -1.1749622 -452.62601 0 824700 -452.62601 -452.62601 -0.070803726 -0.10802523 -0.073056067 -0.031329886 -452.62601 0 824800 -452.62601 -452.62601 -0.0077892763 0.071897547 -0.15036138 0.055096004 -452.62601 0 824900 -452.62601 -452.62601 0.011867901 0.014927812 0.026609839 -0.0059339477 -452.62601 0 825000 -452.62601 -452.62601 -2.9881674e-05 -0.00014790732 -0.00052959037 0.00058785267 -452.62601 0 825100 -452.62601 -452.62601 -2.3869905e-07 -4.591401e-07 1.1747246e-07 -3.7442952e-07 -452.62601 0 825145 -452.62601 -452.62601 3.7209287e-08 4.8908637e-08 5.9721786e-08 2.9974368e-09 -452.62601 0 Loop time of 1.21562 on 1 procs for 877 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 = -452.625307238 -452.626007387 -452.626007387 Force two-norm initial, final = 0.413702 1.00925e-10 Force max component initial, final = 0.36418 6.35356e-11 Final line search alpha, max atom move = 1 6.35356e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88837 | 0.88837 | 0.88837 | 0.0 | 73.08 Neigh | 0.17401 | 0.17401 | 0.17401 | 0.0 | 14.31 Comm | 0.061735 | 0.061735 | 0.061735 | 0.0 | 5.08 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.08 Other | | 0.09042 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 206 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825145 -452.6819 -452.6819 -93.815164 87.776396 67.313234 -436.53512 -452.6819 0 825200 -452.68305 -452.68305 -79.731117 -117.80831 -34.608483 -86.776563 -452.68305 0 825300 -452.68312 -452.68312 -2.0620941 -2.6316764 -2.734495 -0.82011082 -452.68312 0 825400 -452.68312 -452.68312 -0.39006022 -0.5816341 -1.1443482 0.55580164 -452.68312 0 825500 -452.68312 -452.68312 0.73705327 0.13154112 0.90422592 1.1753928 -452.68312 0 825600 -452.68312 -452.68312 -0.24519639 0.17750737 -0.52583992 -0.38725664 -452.68312 0 825700 -452.68312 -452.68312 0.0019411264 -0.021903278 0.01885502 0.0088716379 -452.68312 0 825800 -452.68312 -452.68312 0.00032871906 -0.00021813851 0.0031050479 -0.0019007522 -452.68312 0 825900 -452.68312 -452.68312 -5.4923257e-09 -1.0036993e-07 -2.0038197e-07 2.8427492e-07 -452.68312 0 826000 -452.68312 -452.68312 -5.9900302e-07 -4.1842457e-07 -7.5157716e-07 -6.2700733e-07 -452.68312 0 826100 -452.68312 -452.68312 2.0954698e-09 -5.8184084e-08 6.694458e-08 -2.4740869e-09 -452.68312 0 826200 -452.68312 -452.68312 -8.3553355e-08 -3.0557312e-08 -7.184392e-08 -1.4825883e-07 -452.68312 0 826278 -452.68312 -452.68312 -5.3046643e-09 -5.7387587e-09 -3.2020558e-09 -6.9731785e-09 -452.68312 0 Loop time of 1.22951 on 1 procs for 1133 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 = -452.681895821 -452.683119173 -452.683119173 Force two-norm initial, final = 0.496513 1.04682e-11 Force max component initial, final = 0.464457 7.42068e-12 Final line search alpha, max atom move = 1 7.42068e-12 Iterations, force evaluations = 1133 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92344 | 0.92344 | 0.92344 | 0.0 | 75.11 Neigh | 0.11895 | 0.11895 | 0.11895 | 0.0 | 9.67 Comm | 0.047415 | 0.047415 | 0.047415 | 0.0 | 3.86 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.09 Other | | 0.1383 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 162 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826278 -452.74255 -452.74255 -154.04209 27.186619 -156.32781 -332.98508 -452.74255 0 826300 -452.74413 -452.74413 -174.50438 -184.33799 -145.78624 -193.38891 -452.74413 0 826400 -452.74436 -452.74436 -2.7036453 -4.5074052 -4.7365728 1.1330421 -452.74436 0 826500 -452.74438 -452.74438 -0.3684433 -0.98188915 -1.0815892 0.95814844 -452.74438 0 826600 -452.74439 -452.74439 2.9951531 3.6223528 2.1766037 3.1865029 -452.74439 0 826700 -452.74439 -452.74439 -0.6376403 -0.40091148 -0.90031067 -0.61169874 -452.74439 0 826800 -452.74439 -452.74439 1.1873844 1.6948686 1.3912958 0.47598892 -452.74439 0 826900 -452.74439 -452.74439 -0.0016032331 -0.0078955191 -0.0068668045 0.0099526245 -452.74439 0 827000 -452.74439 -452.74439 -0.016997969 0.0090859505 -0.010777224 -0.049302634 -452.74439 0 827100 -452.74439 -452.74439 0.00028502279 -0.00059548076 0.00045688369 0.00099366545 -452.74439 0 827168 -452.74439 -452.74439 4.1266991e-06 -5.6200372e-05 7.0424849e-05 -1.844379e-06 -452.74439 0 Loop time of 0.987748 on 1 procs for 890 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 = -452.742552014 -452.744386515 -452.744386515 Force two-norm initial, final = 0.424399 9.68134e-08 Force max component initial, final = 0.354254 7.49142e-08 Final line search alpha, max atom move = 1 7.49142e-08 Iterations, force evaluations = 890 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75517 | 0.75517 | 0.75517 | 0.0 | 76.45 Neigh | 0.096381 | 0.096381 | 0.096381 | 0.0 | 9.76 Comm | 0.04534 | 0.04534 | 0.04534 | 0.0 | 4.59 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.09 Other | | 0.08977 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 211 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827168 -452.80872 -452.80872 -713.64447 -607.46631 -151.34955 -1382.1175 -452.80872 0 827200 -452.81742 -452.81742 23.199174 -33.192948 77.407397 25.383074 -452.81742 0 827300 -452.81922 -452.81922 -22.427673 -5.0174943 -23.698274 -38.567252 -452.81922 0 827400 -452.81933 -452.81933 -4.4056656 -4.6410382 -5.5396363 -3.0363223 -452.81933 0 827500 -452.81933 -452.81933 -0.43366767 0.21833356 -0.71807602 -0.80126055 -452.81933 0 827600 -452.81933 -452.81933 -8.6929361 -6.4217723 -6.4604993 -13.196537 -452.81933 0 827700 -452.81933 -452.81933 -1.0725421 -2.1543053 -0.9238965 -0.13942455 -452.81933 0 827800 -452.81933 -452.81933 0.0037755945 0.014732753 -3.6232233e-05 -0.0033697368 -452.81933 0 827900 -452.81933 -452.81933 0.0027769753 0.0076569546 -0.0033183727 0.0039923438 -452.81933 0 828000 -452.81933 -452.81933 -2.0291247e-05 3.9054345e-05 -8.5070211e-05 -1.4857876e-05 -452.81933 0 828057 -452.81933 -452.81933 1.9774568e-07 -1.6509161e-07 7.7428585e-08 6.8090007e-07 -452.81933 0 Loop time of 0.929905 on 1 procs for 889 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 = -452.808718108 -452.819334929 -452.819334929 Force two-norm initial, final = 1.63856 2.41134e-09 Force max component initial, final = 1.47018 9.31398e-10 Final line search alpha, max atom move = 1 9.31398e-10 Iterations, force evaluations = 889 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66191 | 0.66191 | 0.66191 | 0.0 | 71.18 Neigh | 0.15104 | 0.15104 | 0.15104 | 0.0 | 16.24 Comm | 0.031035 | 0.031035 | 0.031035 | 0.0 | 3.34 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.09 Other | | 0.08486 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 314 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828057 -452.91173 -452.91173 -476.04485 -195.28435 -251.81756 -981.03265 -452.91173 0 828100 -452.91686 -452.91686 -51.232897 -14.081999 -95.847058 -43.769633 -452.91686 0 828200 -452.9174 -452.9174 -6.4624379 0.93947826 5.4174822 -25.744274 -452.9174 0 828300 -452.91741 -452.91741 -1.7101651 -1.8052719 -0.97643334 -2.3487899 -452.91741 0 828400 -452.91741 -452.91741 -0.63066587 -1.1810255 1.2192228 -1.9301949 -452.91741 0 828500 -452.91741 -452.91741 0.13678933 0.30006886 -0.40968677 0.51998591 -452.91741 0 828600 -452.91741 -452.91741 -0.079808236 -0.068135781 -0.1199036 -0.051385332 -452.91741 0 828700 -452.91741 -452.91741 0.01570462 0.022859055 0.01342737 0.010827435 -452.91741 0 828800 -452.91741 -452.91741 -0.0062307115 -0.029105492 0.016130112 -0.0057167544 -452.91741 0 828900 -452.91741 -452.91741 -0.00080624777 -0.0010814643 -0.00054705292 -0.00079022607 -452.91741 0 829000 -452.91741 -452.91741 -0.00015235469 -4.524234e-06 -0.00032688438 -0.00012565545 -452.91741 0 829100 -452.91741 -452.91741 -2.9456466e-06 -1.0878566e-05 6.4660851e-06 -4.4244592e-06 -452.91741 0 829200 -452.91741 -452.91741 -1.9005759e-07 -2.5393947e-07 -2.1653735e-07 -9.9695964e-08 -452.91741 0 829271 -452.91741 -452.91741 1.5620569e-09 2.0903091e-09 3.1432659e-09 -5.4740438e-10 -452.91741 0 Loop time of 1.55773 on 1 procs for 1214 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 = -452.911725889 -452.917414603 -452.917414603 Force two-norm initial, final = 1.1272 5.10064e-12 Force max component initial, final = 1.04294 3.34058e-12 Final line search alpha, max atom move = 1 3.34058e-12 Iterations, force evaluations = 1214 2439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2256 | 1.2256 | 1.2256 | 0.0 | 78.68 Neigh | 0.13004 | 0.13004 | 0.13004 | 0.0 | 8.35 Comm | 0.074888 | 0.074888 | 0.074888 | 0.0 | 4.81 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.08 Other | | 0.1258 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 257 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829271 -453.01313 -453.01313 -393.11932 -50.24671 -356.82738 -772.28386 -453.01313 0 829300 -453.01707 -453.01707 -306.74784 -408.95703 -280.42877 -230.85771 -453.01707 0 829400 -453.01757 -453.01757 -15.987685 -12.105694 -7.8580515 -27.999311 -453.01757 0 829500 -453.01763 -453.01763 2.1271014 8.6367983 2.3653334 -4.6208274 -453.01763 0 829600 -453.01764 -453.01764 -4.4950205 5.4198633 -14.70909 -4.1958347 -453.01764 0 829700 -453.01764 -453.01764 1.347948 -0.4633275 -0.29250027 4.7996717 -453.01764 0 829800 -453.01764 -453.01764 -0.87191786 0.8156664 1.1944168 -4.6258368 -453.01764 0 829900 -453.01764 -453.01764 -0.16481067 -0.20789193 -0.25178857 -0.034751505 -453.01764 0 830000 -453.01764 -453.01764 -0.12068984 -0.10417884 -0.097507371 -0.1603833 -453.01764 0 830100 -453.01764 -453.01764 -0.042295646 -0.055813382 -0.0056785798 -0.065394976 -453.01764 0 830200 -453.01764 -453.01764 -0.00071258422 -0.00016199175 -0.0011393064 -0.00083645454 -453.01764 0 830300 -453.01764 -453.01764 -1.6620848e-05 4.5409694e-05 -7.0060533e-05 -2.5211705e-05 -453.01764 0 830400 -453.01764 -453.01764 -1.1399103e-06 5.2602129e-08 9.8661263e-08 -3.5709942e-06 -453.01764 0 830500 -453.01764 -453.01764 -2.43314e-07 -1.9055307e-07 -2.4764501e-07 -2.9174393e-07 -453.01764 0 830600 -453.01764 -453.01764 -8.8302158e-09 4.7438966e-09 3.0552224e-09 -3.4289766e-08 -453.01764 0 830608 -453.01764 -453.01764 -7.3904529e-09 2.1572084e-09 5.721469e-09 -3.0050036e-08 -453.01764 0 Loop time of 1.49165 on 1 procs for 1337 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 = -453.013127315 -453.017641602 -453.017641602 Force two-norm initial, final = 0.939672 3.27928e-11 Force max component initial, final = 0.820749 3.19416e-11 Final line search alpha, max atom move = 1 3.19416e-11 Iterations, force evaluations = 1337 2691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.093 | 1.093 | 1.093 | 0.0 | 73.27 Neigh | 0.19248 | 0.19248 | 0.19248 | 0.0 | 12.90 Comm | 0.042445 | 0.042445 | 0.042445 | 0.0 | 2.85 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.09 Other | | 0.1622 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 346 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830608 -453.10729 -453.10729 -236.44377 18.965666 -218.72364 -509.57334 -453.10729 0 830700 -453.11026 -453.11026 2.7454946 4.1607921 4.6829752 -0.60728338 -453.11026 0 830800 -453.1103 -453.1103 7.7255592 3.7634413 20.606234 -1.1929979 -453.1103 0 830900 -453.1103 -453.1103 2.9665825 2.8596702 2.7989541 3.241123 -453.1103 0 831000 -453.11031 -453.11031 -0.086311293 0.80902763 1.2642873 -2.3322488 -453.11031 0 831100 -453.11031 -453.11031 0.065758626 0.09828652 0.026326006 0.072663352 -453.11031 0 831200 -453.11031 -453.11031 -0.0056317741 -0.0098770686 -0.068407666 0.061389412 -453.11031 0 831300 -453.11031 -453.11031 0.010102133 0.023423257 0.0014709244 0.0054122178 -453.11031 0 831400 -453.11031 -453.11031 0.0028000468 -0.00050892539 -0.0023394085 0.011248474 -453.11031 0 831500 -453.11031 -453.11031 0.00056739185 -0.00057699297 0.00075763127 0.0015215372 -453.11031 0 831600 -453.11031 -453.11031 8.7279092e-05 3.3859545e-05 0.00011718461 0.00011079312 -453.11031 0 831644 -453.11031 -453.11031 1.9233735e-05 -2.0627738e-06 -5.3788571e-06 6.5142835e-05 -453.11031 0 Loop time of 1.11302 on 1 procs for 1036 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 = -453.107294741 -453.110310319 -453.110310319 Force two-norm initial, final = 0.627536 8.43123e-08 Force max component initial, final = 0.541414 6.92261e-08 Final line search alpha, max atom move = 1 6.92261e-08 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80668 | 0.80668 | 0.80668 | 0.0 | 72.48 Neigh | 0.14814 | 0.14814 | 0.14814 | 0.0 | 13.31 Comm | 0.078337 | 0.078337 | 0.078337 | 0.0 | 7.04 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.09 Other | | 0.07874 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 336 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831644 -453.18753 -453.18753 -8.5402877 136.37742 -116.82802 -45.170266 -453.18753 0 831700 -453.18884 -453.18884 2.2292194 -5.7759602 -2.3619034 14.825522 -453.18884 0 831800 -453.18886 -453.18886 0.57559868 -0.56046365 -0.75593858 3.0431983 -453.18886 0 831900 -453.18886 -453.18886 -0.42180569 -0.013781409 0.073949531 -1.3255852 -453.18886 0 832000 -453.18886 -453.18886 -0.37343755 -0.38908698 -0.32136541 -0.40986026 -453.18886 0 832026 -453.18886 -453.18886 0.057798284 0.033227426 0.081233155 0.058934271 -453.18886 0 Loop time of 0.747992 on 1 procs for 382 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 = -453.18753302 -453.18885754 -453.18885754 Force two-norm initial, final = 0.25493 0.000120482 Force max component initial, final = 0.144874 8.62984e-05 Final line search alpha, max atom move = 1 8.62984e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48818 | 0.48818 | 0.48818 | 0.0 | 65.27 Neigh | 0.12199 | 0.12199 | 0.12199 | 0.0 | 16.31 Comm | 0.078001 | 0.078001 | 0.078001 | 0.0 | 10.43 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.05 Other | | 0.05937 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 166 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832026 -453.25897 -453.25897 -339.28921 -332.09904 -284.13482 -401.63378 -453.25897 0 832100 -453.2607 -453.2607 -7.1663389 28.291185 -17.100764 -32.689438 -453.2607 0 832200 -453.26073 -453.26073 -4.0552405 -1.546068 0.24884299 -10.868496 -453.26073 0 832300 -453.26075 -453.26075 -5.4111545 -3.8211623 -2.3268655 -10.085436 -453.26075 0 832400 -453.26075 -453.26075 2.8089533 3.6732917 4.1978047 0.55576366 -453.26075 0 832500 -453.26076 -453.26076 16.440181 17.000798 17.12658 15.193165 -453.26076 0 832600 -453.26076 -453.26076 -5.9466772 -4.3289092 -3.8972205 -9.6139018 -453.26076 0 832700 -453.26077 -453.26077 -2.1951669 -0.54553114 0.73331451 -6.7732841 -453.26077 0 832800 -453.26077 -453.26077 -15.698253 -13.917236 -13.999064 -19.178459 -453.26077 0 832900 -453.26077 -453.26077 1.8080178 1.4800663 1.1850002 2.7589868 -453.26077 0 833000 -453.26077 -453.26077 0.41614809 0.31951277 0.4488814 0.4800501 -453.26077 0 833100 -453.26077 -453.26077 -0.037527006 0.050976381 -0.10041295 -0.063144451 -453.26077 0 833200 -453.26077 -453.26077 -0.00034823772 0.002898245 0.0008190348 -0.004761993 -453.26077 0 833300 -453.26077 -453.26077 0.00020846961 0.00016516441 0.00023133726 0.00022890717 -453.26077 0 833400 -453.26077 -453.26077 7.77097e-07 8.2486307e-07 7.3646793e-07 7.6995999e-07 -453.26077 0 833466 -453.26077 -453.26077 -1.3901465e-07 -1.5955683e-07 -2.097449e-09 -2.5538965e-07 -453.26077 0 Loop time of 2.00937 on 1 procs for 1440 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 = -453.258969041 -453.260774451 -453.260774451 Force two-norm initial, final = 0.657701 3.20747e-10 Force max component initial, final = 0.426627 2.7125e-10 Final line search alpha, max atom move = 1 2.7125e-10 Iterations, force evaluations = 1440 2986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4619 | 1.4619 | 1.4619 | 0.0 | 72.75 Neigh | 0.2761 | 0.2761 | 0.2761 | 0.0 | 13.74 Comm | 0.061612 | 0.061612 | 0.061612 | 0.0 | 3.07 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0017548 | 0.0017548 | 0.0017548 | 0.0 | 0.09 Other | | 0.2077 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 501 Dangerous builds = 370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833466 -453.30884 -453.30884 -367.72414 -346.50458 -56.039758 -700.62808 -453.30884 0 833500 -453.31081 -453.31081 -4.9645518 -64.957021 68.435745 -18.372379 -453.31081 0 833600 -453.31097 -453.31097 -8.4015172 -2.3469796 -15.160164 -7.6974081 -453.31097 0 833700 -453.31102 -453.31102 0.43615863 -1.3200885 -2.3645737 4.9931381 -453.31102 0 833800 -453.31103 -453.31103 1.1225975 -0.87145055 -4.8422381 9.0814812 -453.31103 0 833900 -453.31105 -453.31105 -5.2608971 -7.4060033 -4.4144871 -3.9622009 -453.31105 0 834000 -453.31105 -453.31105 -0.23105323 -0.38209134 -0.26472523 -0.046343105 -453.31105 0 834100 -453.31105 -453.31105 0.71117585 0.81324841 0.64932624 0.67095291 -453.31105 0 834200 -453.31105 -453.31105 0.083863101 0.19387893 0.09565485 -0.037944474 -453.31105 0 834300 -453.31105 -453.31105 0.066838115 0.06680732 0.05244328 0.081263745 -453.31105 0 834315 -453.31105 -453.31105 -0.0081333911 -0.035794686 -0.033286323 0.044680836 -453.31105 0 Loop time of 0.869736 on 1 procs for 849 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 = -453.308835293 -453.3110503 -453.3110503 Force two-norm initial, final = 0.847108 7.19924e-05 Force max component initial, final = 0.744124 4.74627e-05 Final line search alpha, max atom move = 1 4.74627e-05 Iterations, force evaluations = 849 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60063 | 0.60063 | 0.60063 | 0.0 | 69.06 Neigh | 0.16327 | 0.16327 | 0.16327 | 0.0 | 18.77 Comm | 0.032984 | 0.032984 | 0.032984 | 0.0 | 3.79 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.11 Other | | 0.07175 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 402 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834315 -453.33487 -453.33487 -159.63531 -245.35414 51.305969 -284.85777 -453.33487 0 834400 -453.33529 -453.33529 23.11103 31.359238 13.074243 24.89961 -453.33529 0 834500 -453.3353 -453.3353 -0.78413749 0.34242434 0.51794422 -3.212781 -453.3353 0 834600 -453.3353 -453.3353 -0.097122315 -0.74398954 -0.18310583 0.63572843 -453.3353 0 834700 -453.3353 -453.3353 0.02488597 0.23084512 -0.46375221 0.307565 -453.3353 0 834798 -453.3353 -453.3353 -0.12668139 -0.10971686 -0.19724157 -0.073085756 -453.3353 0 Loop time of 0.439552 on 1 procs for 483 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 = -453.334872588 -453.335302465 -453.335302465 Force two-norm initial, final = 0.409717 0.000252243 Force max component initial, final = 0.302488 0.000209396 Final line search alpha, max atom move = 1 0.000209396 Iterations, force evaluations = 483 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32408 | 0.32408 | 0.32408 | 0.0 | 73.73 Neigh | 0.059803 | 0.059803 | 0.059803 | 0.0 | 13.61 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 3.67 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.12 Other | | 0.03894 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 152 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834798 -453.33441 -453.33441 -56.960764 -223.33807 114.34478 -61.889011 -453.33441 0 834800 -453.33444 -453.33444 -15.043198 -9.4143199 -24.576202 -11.139073 -453.33444 0 834900 -453.33445 -453.33445 -0.76485619 -0.63897281 -1.0417634 -0.61383235 -453.33445 0 835000 -453.33445 -453.33445 4.691401 3.6206411 6.1633885 4.2901734 -453.33445 0 835100 -453.33445 -453.33445 -0.022376982 -0.058165653 0.034086248 -0.043051539 -453.33445 0 835200 -453.33445 -453.33445 -6.8622133e-05 0.00081281761 -0.0003127963 -0.0007058877 -453.33445 0 835300 -453.33445 -453.33445 2.1796921e-06 1.9282291e-06 2.386083e-06 2.2247642e-06 -453.33445 0 835400 -453.33445 -453.33445 1.7011331e-07 2.0404088e-07 1.2512096e-07 1.8117809e-07 -453.33445 0 835486 -453.33445 -453.33445 -8.2766142e-09 -5.9888143e-09 -7.0547424e-09 -1.1786286e-08 -453.33445 0 Loop time of 0.569094 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.334407967 -453.334454628 -453.334454628 Force two-norm initial, final = 0.274668 1.70446e-11 Force max component initial, final = 0.237142 1.25146e-11 Final line search alpha, max atom move = 1 1.25146e-11 Iterations, force evaluations = 688 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47171 | 0.47171 | 0.47171 | 0.0 | 82.89 Neigh | 0.021332 | 0.021332 | 0.021332 | 0.0 | 3.75 Comm | 0.018337 | 0.018337 | 0.018337 | 0.0 | 3.22 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.12 Other | | 0.05688 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835486 -453.31131 -453.31131 124.12557 -155.13616 206.87862 320.63424 -453.31131 0 835500 -453.31175 -453.31175 -51.742323 105.93782 -105.94729 -155.2175 -453.31175 0 835600 -453.31197 -453.31197 -7.9120239 -11.542006 -12.138353 -0.055712256 -453.31197 0 835700 -453.31199 -453.31199 -1.2898909 -2.410213 -2.5604199 1.1009602 -453.31199 0 835800 -453.312 -453.312 -0.18587385 -5.1294382 -2.5461189 7.1179355 -453.312 0 835900 -453.312 -453.312 1.1719765 1.964727 2.4354276 -0.88422496 -453.312 0 836000 -453.312 -453.312 2.7053253 0.78872241 2.4581482 4.8691052 -453.312 0 836100 -453.31201 -453.31201 -0.6298628 -2.3372479 -2.5765829 3.0242424 -453.31201 0 836200 -453.31201 -453.31201 2.3222797 2.5059467 2.2136927 2.2471996 -453.31201 0 836300 -453.31201 -453.31201 3.8206294 5.2686277 4.1902581 2.0030023 -453.31201 0 836400 -453.31201 -453.31201 -0.083618678 -0.060118062 -0.071040701 -0.11969727 -453.31201 0 836500 -453.31201 -453.31201 0.0010290229 0.0064281414 0.0047417959 -0.0080828685 -453.31201 0 836531 -453.31201 -453.31201 -0.0016827925 0.00076310624 -0.0032826556 -0.0025288283 -453.31201 0 Loop time of 1.41215 on 1 procs for 1045 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 = -453.311305261 -453.312009787 -453.312009787 Force two-norm initial, final = 0.442358 6.43353e-06 Force max component initial, final = 0.340443 3.48523e-06 Final line search alpha, max atom move = 1 3.48523e-06 Iterations, force evaluations = 1045 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 72.21 Neigh | 0.21152 | 0.21152 | 0.21152 | 0.0 | 14.98 Comm | 0.054174 | 0.054174 | 0.054174 | 0.0 | 3.84 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.017207 | 0.017207 | 0.017207 | 0.0 | 1.22 Other | | 0.1093 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 363 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836531 -453.27172 -453.27172 30.963327 -136.25805 130.25119 98.896834 -453.27172 0 836600 -453.27251 -453.27251 31.161359 46.780176 50.363012 -3.6591105 -453.27251 0 836700 -453.27269 -453.27269 -0.55767428 -2.157917 -2.3740733 2.8589675 -453.27269 0 836800 -453.27272 -453.27272 -3.1249972 -0.01143292 0.92203604 -10.285595 -453.27272 0 836900 -453.27274 -453.27274 -9.5297495 1.0594756 -16.93281 -12.715914 -453.27274 0 837000 -453.27275 -453.27275 12.259713 15.039383 8.5994194 13.140338 -453.27275 0 837100 -453.27279 -453.27279 -3.1943739 -1.6722741 -2.6550993 -5.2557483 -453.27279 0 837200 -453.27279 -453.27279 -0.072703803 0.016990603 -0.077296353 -0.15780566 -453.27279 0 837300 -453.27279 -453.27279 0.10796241 0.10833602 0.18789157 0.027659652 -453.27279 0 837400 -453.27279 -453.27279 0.0042030196 0.0099318732 -0.0010017423 0.0036789278 -453.27279 0 837456 -453.27279 -453.27279 0.0054978713 0.023281104 -0.0011422727 -0.0056452172 -453.27279 0 Loop time of 1.09771 on 1 procs for 925 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 = -453.2717188 -453.272788475 -453.272788475 Force two-norm initial, final = 0.242933 2.56654e-05 Force max component initial, final = 0.144686 2.47281e-05 Final line search alpha, max atom move = 1 2.47281e-05 Iterations, force evaluations = 925 1881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73727 | 0.73727 | 0.73727 | 0.0 | 67.16 Neigh | 0.24458 | 0.24458 | 0.24458 | 0.0 | 22.28 Comm | 0.038318 | 0.038318 | 0.038318 | 0.0 | 3.49 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.08 Other | | 0.07646 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15531 ave 15531 max 15531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15531 Ave neighs/atom = 133.888 Neighbor list builds = 512 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837456 -453.22572 -453.22572 -77.517645 -98.104005 30.693529 -165.14246 -453.22572 0 837500 -453.22608 -453.22608 -2.0897314 -2.8751222 -18.653039 15.258967 -453.22608 0 837600 -453.2261 -453.2261 -2.7468348 -2.4978051 -2.866035 -2.8766642 -453.2261 0 837700 -453.22611 -453.22611 -0.76226468 -1.0419673 -1.1323006 -0.11252612 -453.22611 0 837800 -453.22611 -453.22611 0.1251718 0.35010391 0.20932179 -0.18391028 -453.22611 0 837900 -453.22611 -453.22611 -0.25452224 -0.74356979 -0.12253125 0.10253432 -453.22611 0 838000 -453.22611 -453.22611 0.10947153 0.084523755 0.16792277 0.075968068 -453.22611 0 838100 -453.22611 -453.22611 0.0075412357 0.00070877062 0.018931936 0.0029830008 -453.22611 0 838200 -453.22611 -453.22611 3.9786593e-06 -9.9148086e-05 0.00012676851 -1.5684448e-05 -453.22611 0 838300 -453.22611 -453.22611 1.0331443e-08 4.499946e-09 1.7713796e-08 8.7805862e-09 -453.22611 0 838400 -453.22611 -453.22611 8.1564972e-09 5.4344733e-09 8.0391375e-09 1.0995881e-08 -453.22611 0 838476 -453.22611 -453.22611 -1.16965e-08 7.1754118e-09 -2.9410142e-08 -1.2854771e-08 -453.22611 0 Loop time of 0.847259 on 1 procs for 1020 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 = -453.225723346 -453.226107872 -453.226107872 Force two-norm initial, final = 0.224258 3.5307e-11 Force max component initial, final = 0.175369 3.12269e-11 Final line search alpha, max atom move = 1 3.12269e-11 Iterations, force evaluations = 1020 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67145 | 0.67145 | 0.67145 | 0.0 | 79.25 Neigh | 0.068251 | 0.068251 | 0.068251 | 0.0 | 8.06 Comm | 0.027771 | 0.027771 | 0.027771 | 0.0 | 3.28 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.11 Other | | 0.07867 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 142 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838476 -453.17609 -453.17609 79.120362 -7.3954534 97.494111 147.26243 -453.17609 0 838500 -453.17671 -453.17671 -1.5004057 -6.5335288 -5.6679418 7.7002535 -453.17671 0 838600 -453.17674 -453.17674 -3.8052303 -4.8556223 -2.0128279 -4.5472407 -453.17674 0 838700 -453.17675 -453.17675 4.9236116 8.8430849 4.0176871 1.9100627 -453.17675 0 838800 -453.17675 -453.17675 -1.0388267 -4.2831943 2.2266137 -1.0598993 -453.17675 0 838900 -453.17675 -453.17675 -0.53034165 -1.8452642 -0.48794279 0.742182 -453.17675 0 839000 -453.17675 -453.17675 -0.000116835 0.0048419128 -0.0016801857 -0.0035122321 -453.17675 0 839100 -453.17675 -453.17675 -0.00038200741 -0.00040329212 -0.00044617926 -0.00029655085 -453.17675 0 839200 -453.17675 -453.17675 -1.0699511e-05 -9.8709577e-06 -9.7212983e-06 -1.2506278e-05 -453.17675 0 839237 -453.17675 -453.17675 5.122821e-07 -7.7017665e-06 8.0549886e-06 1.1836241e-06 -453.17675 0 Loop time of 0.86993 on 1 procs for 761 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 = -453.176090407 -453.176747676 -453.176747676 Force two-norm initial, final = 0.219918 1.20062e-08 Force max component initial, final = 0.156375 8.55372e-09 Final line search alpha, max atom move = 1 8.55372e-09 Iterations, force evaluations = 761 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69415 | 0.69415 | 0.69415 | 0.0 | 79.79 Neigh | 0.070551 | 0.070551 | 0.070551 | 0.0 | 8.11 Comm | 0.024049 | 0.024049 | 0.024049 | 0.0 | 2.76 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.09 Other | | 0.08022 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 184 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839237 -453.12711 -453.12711 176.88156 105.2395 122.43258 302.97261 -453.12711 0 839300 -453.12804 -453.12804 6.9565697 10.99547 8.8364993 1.0377395 -453.12804 0 839400 -453.12807 -453.12807 -11.78202 -8.5734597 -9.5751365 -17.197465 -453.12807 0 839500 -453.12807 -453.12807 0.032967345 0.44902651 -0.022563079 -0.3275614 -453.12807 0 839600 -453.12807 -453.12807 0.1016101 0.17660865 0.04913376 0.079087888 -453.12807 0 839700 -453.12807 -453.12807 -0.0036176204 0.013606085 -0.020040261 -0.0044186852 -453.12807 0 839800 -453.12807 -453.12807 -0.0039256166 -0.0053696351 -0.0016527031 -0.0047545116 -453.12807 0 839814 -453.12807 -453.12807 -0.00017221697 -4.3662801e-05 0.00023071547 -0.00070370358 -453.12807 0 Loop time of 0.641158 on 1 procs for 577 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 = -453.127111454 -453.12807402 -453.12807402 Force two-norm initial, final = 0.386508 1.12135e-06 Force max component initial, final = 0.321738 7.47247e-07 Final line search alpha, max atom move = 1 7.47247e-07 Iterations, force evaluations = 577 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44839 | 0.44839 | 0.44839 | 0.0 | 69.93 Neigh | 0.11309 | 0.11309 | 0.11309 | 0.0 | 17.64 Comm | 0.022667 | 0.022667 | 0.022667 | 0.0 | 3.54 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.11 Other | | 0.05618 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 178 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839814 -453.08575 -453.08575 384.19204 530.81646 173.48023 448.27943 -453.08575 0 839900 -453.08734 -453.08734 -4.6887776 -9.7205081 -12.342583 7.9967579 -453.08734 0 840000 -453.08738 -453.08738 1.2309542 -0.71830704 4.4740071 -0.062837346 -453.08738 0 840100 -453.08739 -453.08739 -0.3772472 -0.19174788 -0.56701143 -0.37298228 -453.08739 0 840200 -453.08739 -453.08739 2.2254688 2.4415775 2.4453399 1.789489 -453.08739 0 840300 -453.08739 -453.08739 -0.082888129 0.039083039 0.1604725 -0.44821993 -453.08739 0 840400 -453.08739 -453.08739 -0.0016479764 0.00051797803 -0.0017747836 -0.0036871237 -453.08739 0 840500 -453.08739 -453.08739 -9.5626194e-06 -1.3284025e-05 -1.5779566e-07 -1.5246038e-05 -453.08739 0 840600 -453.08739 -453.08739 2.513706e-07 2.2317845e-07 2.5453317e-07 2.7640018e-07 -453.08739 0 840700 -453.08739 -453.08739 -4.2495211e-09 -4.7171157e-08 5.1159907e-08 -1.6737314e-08 -453.08739 0 840708 -453.08739 -453.08739 1.8864056e-08 6.3142531e-09 -4.3777114e-08 9.405503e-08 -453.08739 0 Loop time of 1.07296 on 1 procs for 894 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 = -453.085749142 -453.087389551 -453.087389551 Force two-norm initial, final = 0.775889 1.16116e-10 Force max component initial, final = 0.563754 9.99007e-11 Final line search alpha, max atom move = 1 9.99007e-11 Iterations, force evaluations = 894 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81969 | 0.81969 | 0.81969 | 0.0 | 76.39 Neigh | 0.10409 | 0.10409 | 0.10409 | 0.0 | 9.70 Comm | 0.047938 | 0.047938 | 0.047938 | 0.0 | 4.47 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.10 Other | | 0.09999 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 190 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 : 840708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840708 -453.05801 -453.05801 136.65759 64.580066 65.975112 279.41761 -453.05801 0 840800 -453.05852 -453.05852 3.0459705 9.1814425 -0.80808574 0.7645547 -453.05852 0 840900 -453.05853 -453.05853 -0.060315776 -1.0281188 -1.3149723 2.1621438 -453.05853 0 841000 -453.05853 -453.05853 0.84472429 2.1098089 0.91213128 -0.48776731 -453.05853 0 841100 -453.05853 -453.05853 -0.070763187 -0.028776318 -0.062691847 -0.1208214 -453.05853 0 841200 -453.05853 -453.05853 0.0013205355 0.0055141256 -0.0035104898 0.0019579708 -453.05853 0 841300 -453.05853 -453.05853 0.00078308332 0.0015811885 0.00025570131 0.00051236019 -453.05853 0 841400 -453.05853 -453.05853 0.0001593216 0.00023712845 4.5107223e-05 0.00019572913 -453.05853 0 841500 -453.05853 -453.05853 1.1012302e-06 9.4045226e-07 1.1251463e-06 1.2380922e-06 -453.05853 0 841600 -453.05853 -453.05853 3.2922504e-08 3.9791506e-08 6.0870162e-09 5.288899e-08 -453.05853 0 841670 -453.05853 -453.05853 -1.1676019e-08 -1.7559368e-08 6.8856974e-09 -2.4354386e-08 -453.05853 0 Loop time of 0.903883 on 1 procs for 962 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 = -453.058009633 -453.058528258 -453.058528258 Force two-norm initial, final = 0.324698 3.34091e-11 Force max component initial, final = 0.296824 2.58696e-11 Final line search alpha, max atom move = 1 2.58696e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70014 | 0.70014 | 0.70014 | 0.0 | 77.46 Neigh | 0.073943 | 0.073943 | 0.073943 | 0.0 | 8.18 Comm | 0.02773 | 0.02773 | 0.02773 | 0.0 | 3.07 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.10 Other | | 0.101 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841670 -453.03433 -453.03433 283.2051 464.50481 58.90852 326.20199 -453.03433 0 841700 -453.03498 -453.03498 24.935872 39.538614 0.015201093 35.253802 -453.03498 0 841800 -453.03503 -453.03503 21.394769 0.88365935 26.985535 36.315111 -453.03503 0 841900 -453.03504 -453.03504 4.6527602 7.6189165 5.7510912 0.58827285 -453.03504 0 842000 -453.03504 -453.03504 -0.0052795626 -0.015524403 -0.015245622 0.014931337 -453.03504 0 842100 -453.03504 -453.03504 -0.0050316285 0.03456338 -0.047585823 -0.0020724432 -453.03504 0 842200 -453.03504 -453.03504 -0.02146092 -0.012157758 0.013139609 -0.065364611 -453.03504 0 842300 -453.03504 -453.03504 0.043551429 0.025562844 0.039654576 0.065436868 -453.03504 0 842363 -453.03504 -453.03504 0.024947713 0.035482325 0.013080689 0.026280125 -453.03504 0 Loop time of 0.565207 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.034326256 -453.035040035 -453.035040035 Force two-norm initial, final = 0.613407 5.00102e-05 Force max component initial, final = 0.49348 3.76897e-05 Final line search alpha, max atom move = 1 3.76897e-05 Iterations, force evaluations = 693 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44443 | 0.44443 | 0.44443 | 0.0 | 78.63 Neigh | 0.047456 | 0.047456 | 0.047456 | 0.0 | 8.40 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 3.45 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.11 Other | | 0.05305 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 114 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 : 842363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842363 -453.02282 -453.02282 88.081531 103.3209 7.3201044 153.60359 -453.02282 0 842400 -453.02293 -453.02293 -10.204767 -28.673845 -12.179071 10.238617 -453.02293 0 842500 -453.02294 -453.02294 -5.2674499 -7.2008265 -7.2503314 -1.3511918 -453.02294 0 842600 -453.02294 -453.02294 -0.32413795 -0.46803308 0.31870214 -0.82308291 -453.02294 0 842700 -453.02294 -453.02294 0.13847973 -0.022111033 0.16133905 0.27621117 -453.02294 0 842800 -453.02294 -453.02294 -0.019041915 -0.034650624 -0.056745948 0.034270826 -453.02294 0 842900 -453.02294 -453.02294 -0.013443717 -0.0068055367 -0.01881312 -0.014712493 -453.02294 0 843000 -453.02294 -453.02294 -0.032955952 -0.071122768 -0.015539289 -0.012205799 -453.02294 0 843004 -453.02294 -453.02294 -0.047970563 -0.020406895 -0.052029403 -0.071475393 -453.02294 0 Loop time of 0.534045 on 1 procs for 641 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 = -453.022823676 -453.022944256 -453.022944256 Force two-norm initial, final = 0.200297 0.000133401 Force max component initial, final = 0.163212 7.59443e-05 Final line search alpha, max atom move = 1 7.59443e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4263 | 0.4263 | 0.4263 | 0.0 | 79.83 Neigh | 0.03747 | 0.03747 | 0.03747 | 0.0 | 7.02 Comm | 0.018199 | 0.018199 | 0.018199 | 0.0 | 3.41 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.12 Other | | 0.05132 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 92 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843004 -453.00893 -453.00893 -53.326529 -132.65744 -44.492854 17.170706 -453.00893 0 843100 -453.00896 -453.00896 -0.024953597 1.9229981 1.1339449 -3.1318038 -453.00896 0 843200 -453.00896 -453.00896 -0.17995767 -0.22444223 -0.36243732 0.047006545 -453.00896 0 843300 -453.00896 -453.00896 -0.14947547 -0.12308478 -0.16795267 -0.15738896 -453.00896 0 843400 -453.00896 -453.00896 -0.12766988 -0.027449658 -0.28407869 -0.071481286 -453.00896 0 843500 -453.00896 -453.00896 -0.011560794 -0.015219161 -0.015870566 -0.0035926556 -453.00896 0 843600 -453.00896 -453.00896 -0.01425435 -0.012571506 -0.023929343 -0.0062622009 -453.00896 0 843700 -453.00896 -453.00896 -0.020744898 0.019103722 -0.049855525 -0.031482892 -453.00896 0 843800 -453.00896 -453.00896 0.0024606439 0.0030559156 0.0031798452 0.001146171 -453.00896 0 843892 -453.00896 -453.00896 -9.3754729e-06 -1.0159746e-05 -1.0366137e-05 -7.6005359e-06 -453.00896 0 Loop time of 0.894232 on 1 procs for 888 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 = -453.008930099 -453.008961092 -453.008961092 Force two-norm initial, final = 0.151306 1.90106e-08 Force max component initial, final = 0.140962 1.10146e-08 Final line search alpha, max atom move = 1 1.10146e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74375 | 0.74375 | 0.74375 | 0.0 | 83.17 Neigh | 0.032818 | 0.032818 | 0.032818 | 0.0 | 3.67 Comm | 0.034202 | 0.034202 | 0.034202 | 0.0 | 3.82 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.10 Other | | 0.0824 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 56 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 : 843892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843892 -453.0059 -453.0059 -257.11672 -536.64275 -92.324011 -142.3834 -453.0059 0 843900 -453.00625 -453.00625 -156.76465 -187.87232 -194.12055 -88.301092 -453.00625 0 844000 -453.00631 -453.00631 2.3306897 -0.19585169 -1.0173464 8.2052671 -453.00631 0 844100 -453.00632 -453.00632 -0.60623002 -1.773632 -3.1849365 3.1398784 -453.00632 0 844200 -453.00632 -453.00632 -0.090354919 -0.2703693 -0.15867019 0.15797473 -453.00632 0 844300 -453.00632 -453.00632 0.11339292 0.3113057 0.058754741 -0.029881683 -453.00632 0 844400 -453.00632 -453.00632 0.013810544 0.02526142 -0.0033469211 0.019517134 -453.00632 0 844489 -453.00632 -453.00632 -0.0034787341 0.0022291906 -0.0052816655 -0.0073837274 -453.00632 0 Loop time of 0.518189 on 1 procs for 597 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 = -453.005904408 -453.006316057 -453.006316057 Force two-norm initial, final = 0.603127 1.00433e-05 Force max component initial, final = 0.570221 7.84423e-06 Final line search alpha, max atom move = 1 7.84423e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40046 | 0.40046 | 0.40046 | 0.0 | 77.28 Neigh | 0.038426 | 0.038426 | 0.038426 | 0.0 | 7.42 Comm | 0.023908 | 0.023908 | 0.023908 | 0.0 | 4.61 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.11 Other | | 0.05471 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 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 : 844489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844489 -453.0094 -453.0094 -69.548749 -79.989276 -88.244118 -40.412852 -453.0094 0 844500 -453.0096 -453.0096 -42.028331 -82.240893 -45.862252 2.0181506 -453.0096 0 844600 -453.00961 -453.00961 -2.1034242 -1.4264604 -2.249026 -2.6347863 -453.00961 0 844700 -453.00961 -453.00961 -1.1978834 -1.1577513 -1.2022173 -1.2336816 -453.00961 0 844800 -453.00961 -453.00961 -0.89540009 -1.0392827 -0.39747284 -1.2494447 -453.00961 0 844900 -453.00961 -453.00961 0.024634324 0.047303021 0.056829923 -0.030229972 -453.00961 0 845000 -453.00961 -453.00961 -0.052899676 -0.018123223 -0.11951305 -0.021062754 -453.00961 0 845034 -453.00961 -453.00961 -0.01106051 -0.022216747 0.0012155669 -0.012180351 -453.00961 0 Loop time of 0.424886 on 1 procs for 545 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 = -453.009395865 -453.009612502 -453.009612502 Force two-norm initial, final = 0.149666 2.94071e-05 Force max component initial, final = 0.0937531 2.36035e-05 Final line search alpha, max atom move = 1 2.36035e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34715 | 0.34715 | 0.34715 | 0.0 | 81.71 Neigh | 0.023772 | 0.023772 | 0.023772 | 0.0 | 5.59 Comm | 0.014077 | 0.014077 | 0.014077 | 0.0 | 3.31 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.11 Other | | 0.03931 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845034 -453.02249 -453.02249 -298.99479 -599.8029 -186.34306 -110.83843 -453.02249 0 845100 -453.02338 -453.02338 -21.434987 -35.122353 5.9071116 -35.089719 -453.02338 0 845200 -453.02338 -453.02338 -1.8344241 -1.4564236 -1.3542995 -2.6925493 -453.02338 0 845300 -453.02339 -453.02339 -0.25919082 -0.75168222 0.3362963 -0.36218655 -453.02339 0 845400 -453.02339 -453.02339 -0.19762057 -0.12685313 -0.22486518 -0.24114341 -453.02339 0 845500 -453.02339 -453.02339 0.017206814 0.01353419 0.018522546 0.019563705 -453.02339 0 845600 -453.02339 -453.02339 0.014121748 0.041991397 -0.0091338558 0.0095077025 -453.02339 0 845700 -453.02339 -453.02339 0.016691321 0.03122985 0.0022951449 0.01654897 -453.02339 0 845798 -453.02339 -453.02339 1.4212531e-05 -2.3349804e-05 5.9079571e-05 6.9078259e-06 -453.02339 0 Loop time of 0.704759 on 1 procs for 764 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 = -453.022493373 -453.023386157 -453.023386157 Force two-norm initial, final = 0.689214 2.02541e-07 Force max component initial, final = 0.637224 6.27465e-08 Final line search alpha, max atom move = 1 6.27465e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53948 | 0.53948 | 0.53948 | 0.0 | 76.55 Neigh | 0.054298 | 0.054298 | 0.054298 | 0.0 | 7.70 Comm | 0.021259 | 0.021259 | 0.021259 | 0.0 | 3.02 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.11 Other | | 0.08879 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 96 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 : 845798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845798 -453.04776 -453.04776 25.475534 -68.403861 -98.664223 243.49469 -453.04776 0 845800 -453.0478 -453.0478 -27.440151 4.1360177 12.617486 -99.073957 -453.0478 0 845900 -453.04823 -453.04823 2.3567028 4.9894006 0.13284438 1.9478635 -453.04823 0 846000 -453.04823 -453.04823 6.8181111 13.55194 -2.5611553 9.4635488 -453.04823 0 846100 -453.04824 -453.04824 -2.2110471 6.9144803 -7.0099377 -6.5376838 -453.04824 0 846200 -453.04824 -453.04824 -0.13494397 0.023452849 -0.33136189 -0.096922873 -453.04824 0 846300 -453.04824 -453.04824 0.081615468 0.20187023 -0.12592142 0.1688976 -453.04824 0 846400 -453.04824 -453.04824 -0.014974969 -0.0062056405 0.0081710438 -0.046890311 -453.04824 0 846452 -453.04824 -453.04824 -0.00052212878 0.001585823 -0.00022539471 -0.0029268147 -453.04824 0 Loop time of 0.580334 on 1 procs for 654 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 = -453.047763613 -453.048238915 -453.048238915 Force two-norm initial, final = 0.302812 4.11463e-06 Force max component initial, final = 0.258642 3.10823e-06 Final line search alpha, max atom move = 1 3.10823e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4199 | 0.4199 | 0.4199 | 0.0 | 72.36 Neigh | 0.089151 | 0.089151 | 0.089151 | 0.0 | 15.36 Comm | 0.019067 | 0.019067 | 0.019067 | 0.0 | 3.29 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.12 Other | | 0.05143 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 130 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846452 -453.07848 -453.07848 166.30532 138.70875 -95.920986 456.1282 -453.07848 0 846500 -453.07982 -453.07982 -38.373087 -36.027008 -64.828747 -14.263504 -453.07982 0 846600 -453.07991 -453.07991 23.616325 29.32248 34.855084 6.6714119 -453.07991 0 846700 -453.07996 -453.07996 -13.208098 -5.8295691 -5.9231348 -27.87159 -453.07996 0 846800 -453.07999 -453.07999 5.7417839 6.7896414 7.2604098 3.1753004 -453.07999 0 846900 -453.07999 -453.07999 -1.9458942 -2.9935189 -3.5364221 0.69225843 -453.07999 0 847000 -453.08 -453.08 -2.9459722 -2.2889236 -1.8722809 -4.6767121 -453.08 0 847100 -453.08001 -453.08001 6.1587445 8.8785337 10.254389 -0.65668883 -453.08001 0 847200 -453.08001 -453.08001 -14.221249 -14.664684 -14.434315 -13.564746 -453.08001 0 847300 -453.08002 -453.08002 -6.0004253 -4.6903806 -1.5390575 -11.771838 -453.08002 0 847400 -453.08002 -453.08002 -3.2911251 -3.8453722 -4.0848643 -1.9431389 -453.08002 0 847500 -453.08002 -453.08002 -1.6725062 1.2909732 3.011427 -9.3199188 -453.08002 0 847600 -453.08002 -453.08002 -0.56787675 -0.42766628 -0.16760349 -1.1083605 -453.08002 0 847700 -453.08002 -453.08002 0.20744352 0.34063891 0.0053465986 0.27634504 -453.08002 0 847800 -453.08002 -453.08002 -1.534092 -1.0653726 -1.3221236 -2.2147798 -453.08002 0 847883 -453.08002 -453.08002 0.018497763 0.032339376 0.0023664653 0.020787447 -453.08002 0 Loop time of 1.6158 on 1 procs for 1431 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 = -453.078476414 -453.08002135 -453.08002135 Force two-norm initial, final = 0.533168 4.4891e-05 Force max component initial, final = 0.484518 3.43497e-05 Final line search alpha, max atom move = 1 3.43497e-05 Iterations, force evaluations = 1431 3078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0673 | 1.0673 | 1.0673 | 0.0 | 66.05 Neigh | 0.36166 | 0.36166 | 0.36166 | 0.0 | 22.38 Comm | 0.061153 | 0.061153 | 0.061153 | 0.0 | 3.78 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.09 Other | | 0.1239 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 805 Dangerous builds = 610 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847883 -453.10414 -453.10414 -397.63656 -167.96692 -205.12829 -819.81448 -453.10414 0 847900 -453.10613 -453.10613 -130.11931 -163.4043 -159.53821 -67.415429 -453.10613 0 848000 -453.10749 -453.10749 40.281342 33.327163 61.071221 26.445641 -453.10749 0 848100 -453.10757 -453.10757 1.6415224 -14.672469 -17.080565 36.677601 -453.10757 0 848200 -453.1076 -453.1076 -1.4906802 -0.66853801 -0.49288427 -3.3106184 -453.1076 0 848300 -453.1076 -453.1076 -1.7348336 -0.82135477 0.75078841 -5.1339345 -453.1076 0 848400 -453.10761 -453.10761 0.29937466 -0.89392025 -1.186437 2.9784812 -453.10761 0 848500 -453.10761 -453.10761 -0.78810878 2.8637981 -7.5878875 2.3597631 -453.10761 0 848600 -453.10761 -453.10761 -0.10544281 0.00012669992 -0.19519314 -0.12126198 -453.10761 0 848667 -453.10761 -453.10761 0.043926418 0.047586377 0.04730015 0.036892726 -453.10761 0 Loop time of 0.774297 on 1 procs for 784 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 = -453.104142103 -453.107610758 -453.107610758 Force two-norm initial, final = 0.927848 8.61856e-05 Force max component initial, final = 0.870819 5.05262e-05 Final line search alpha, max atom move = 1 5.05262e-05 Iterations, force evaluations = 784 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51838 | 0.51838 | 0.51838 | 0.0 | 66.95 Neigh | 0.1485 | 0.1485 | 0.1485 | 0.0 | 19.18 Comm | 0.0297 | 0.0297 | 0.0297 | 0.0 | 3.84 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.10 Other | | 0.07678 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 382 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848667 -453.13933 -453.13933 -241.14156 -1.7088191 -180.1246 -541.59126 -453.13933 0 848700 -453.14037 -453.14037 15.321643 51.60496 -46.755774 41.115743 -453.14037 0 848800 -453.14059 -453.14059 -0.7442545 0.03811929 -35.638801 33.367918 -453.14059 0 848900 -453.1406 -453.1406 4.7052716 5.1536628 3.6367505 5.3254015 -453.1406 0 849000 -453.1406 -453.1406 2.5705479 3.5694823 1.9120181 2.2301433 -453.1406 0 849100 -453.1406 -453.1406 0.62914404 0.77830638 0.42020277 0.68892296 -453.1406 0 849200 -453.1406 -453.1406 0.094297604 0.098002512 0.092578581 0.09231172 -453.1406 0 849300 -453.1406 -453.1406 0.045847896 0.14847793 -0.037384701 0.026450462 -453.1406 0 849400 -453.1406 -453.1406 0.0020275237 0.004166694 0.00019435828 0.0017215187 -453.1406 0 849500 -453.1406 -453.1406 0.0001082682 0.00043864055 0.00084925686 -0.00096309282 -453.1406 0 849600 -453.1406 -453.1406 4.3379531e-06 5.4558878e-05 -3.5669262e-05 -5.8757565e-06 -453.1406 0 849700 -453.1406 -453.1406 1.5430558e-07 -6.6082114e-07 -3.6159073e-07 1.4853286e-06 -453.1406 0 849800 -453.1406 -453.1406 4.6162211e-07 4.8780481e-07 4.2868062e-07 4.6838091e-07 -453.1406 0 849900 -453.1406 -453.1406 1.7557676e-08 7.5050563e-10 -2.2397245e-08 7.4319768e-08 -453.1406 0 849934 -453.1406 -453.1406 -7.762015e-10 -2.1145328e-09 6.477047e-10 -8.6177636e-10 -453.1406 0 Loop time of 1.07765 on 1 procs for 1267 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 = -453.139333369 -453.140601463 -453.140601463 Force two-norm initial, final = 0.616026 3.65363e-12 Force max component initial, final = 0.575115 2.24469e-12 Final line search alpha, max atom move = 1 2.24469e-12 Iterations, force evaluations = 1267 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84628 | 0.84628 | 0.84628 | 0.0 | 78.53 Neigh | 0.077171 | 0.077171 | 0.077171 | 0.0 | 7.16 Comm | 0.035587 | 0.035587 | 0.035587 | 0.0 | 3.30 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.12 Other | | 0.1171 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 200 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849934 -453.16361 -453.16361 119.17673 255.94998 -95.409141 196.98936 -453.16361 0 850000 -453.16384 -453.16384 7.2711904 7.3046172 -3.4030426 17.911996 -453.16384 0 850100 -453.16386 -453.16386 2.6065998 2.3592978 2.251307 3.2091946 -453.16386 0 850200 -453.16386 -453.16386 0.75154946 0.63970737 0.51352938 1.1014116 -453.16386 0 850300 -453.16386 -453.16386 -0.038890039 -0.14287997 -0.20169962 0.22790947 -453.16386 0 850400 -453.16386 -453.16386 -0.49240927 -0.053370373 -0.6372662 -0.78659124 -453.16386 0 850402 -453.16386 -453.16386 0.039183451 0.06930025 0.064931875 -0.016681771 -453.16386 0 Loop time of 0.449304 on 1 procs for 468 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 = -453.16360644 -453.163859979 -453.163859979 Force two-norm initial, final = 0.362128 0.000175981 Force max component initial, final = 0.271755 7.3566e-05 Final line search alpha, max atom move = 1 7.3566e-05 Iterations, force evaluations = 468 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32159 | 0.32159 | 0.32159 | 0.0 | 71.57 Neigh | 0.06858 | 0.06858 | 0.06858 | 0.0 | 15.26 Comm | 0.017214 | 0.017214 | 0.017214 | 0.0 | 3.83 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.11 Other | | 0.04132 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 165 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850402 -453.17197 -453.17197 272.76737 381.19985 -58.882953 495.9852 -453.17197 0 850500 -453.17255 -453.17255 -16.399389 -16.642518 -26.890191 -5.6654567 -453.17255 0 850600 -453.17294 -453.17294 5.8199645 2.2690694 1.0180683 14.172756 -453.17294 0 850700 -453.17305 -453.17305 -13.585522 -14.714997 -23.111369 -2.9302 -453.17305 0 850800 -453.17307 -453.17307 -0.046274145 -3.1733853 -4.6100199 7.6445827 -453.17307 0 850900 -453.17308 -453.17308 -19.915965 -15.994061 -14.419118 -29.334717 -453.17308 0 851000 -453.17308 -453.17308 -0.58972555 -3.7485341 -5.5433067 7.5226642 -453.17308 0 851100 -453.17309 -453.17309 0.022122898 -0.72768244 -1.384239 2.1782901 -453.17309 0 851200 -453.17309 -453.17309 -3.6628997 -2.8617497 1.3873375 -9.5142868 -453.17309 0 851300 -453.1731 -453.1731 0.089439608 0.28765163 -0.50586164 0.48652883 -453.1731 0 851400 -453.1731 -453.1731 -0.066593242 -0.21712621 -0.035887063 0.053233552 -453.1731 0 851500 -453.1731 -453.1731 0.056883427 0.026570315 0.086816704 0.057263262 -453.1731 0 851600 -453.1731 -453.1731 0.0038453092 0.030527225 -0.00087351232 -0.018117785 -453.1731 0 851700 -453.1731 -453.1731 0.0001803173 0.0022199831 -0.002235074 0.00055604282 -453.1731 0 851800 -453.1731 -453.1731 -1.616094e-05 8.5787064e-05 -5.3849485e-05 -8.0420397e-05 -453.1731 0 851900 -453.1731 -453.1731 8.4343503e-06 2.5311763e-05 6.7154191e-06 -6.7241317e-06 -453.1731 0 852000 -453.1731 -453.1731 -5.654518e-08 -2.811355e-08 -5.9203809e-08 -8.231818e-08 -453.1731 0 852100 -453.1731 -453.1731 -2.8342365e-08 -3.7418374e-08 -1.9412634e-08 -2.8196086e-08 -453.1731 0 852200 -453.1731 -453.1731 -7.5804045e-09 -1.2136601e-08 4.3875785e-09 -1.4992191e-08 -453.1731 0 852240 -453.1731 -453.1731 -2.8125653e-10 -6.4808758e-09 4.9851659e-09 6.5194027e-10 -453.1731 0 Loop time of 1.69834 on 1 procs for 1838 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 = -453.171972245 -453.173096592 -453.173096592 Force two-norm initial, final = 0.670197 9.03828e-12 Force max component initial, final = 0.526619 6.88177e-12 Final line search alpha, max atom move = 1 6.88177e-12 Iterations, force evaluations = 1838 3710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2039 | 1.2039 | 1.2039 | 0.0 | 70.89 Neigh | 0.28814 | 0.28814 | 0.28814 | 0.0 | 16.97 Comm | 0.062238 | 0.062238 | 0.062238 | 0.0 | 3.66 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.02 Modify | 0.0017054 | 0.0017054 | 0.0017054 | 0.0 | 0.10 Other | | 0.1421 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 658 Dangerous builds = 509 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852240 -453.16705 -453.16705 -31.723137 199.33592 -88.932614 -205.57272 -453.16705 0 852300 -453.17052 -453.17052 29.760031 -12.378553 19.455441 82.203205 -453.17052 0 852400 -453.1709 -453.1709 -37.935191 -49.400617 -54.739319 -9.6656361 -453.1709 0 852500 -453.17099 -453.17099 20.206637 31.205888 34.70542 -5.2913962 -453.17099 0 852600 -453.17131 -453.17131 0.99138243 -8.0116426 44.546826 -33.561037 -453.17131 0 852700 -453.17133 -453.17133 -1.0501859 5.1052732 8.2825257 -16.538357 -453.17133 0 852800 -453.17134 -453.17134 -4.892157 -4.5356582 -4.9960384 -5.1447743 -453.17134 0 852900 -453.17135 -453.17135 4.4766407 4.4604836 3.4604655 5.5089732 -453.17135 0 853000 -453.17135 -453.17135 0.081252887 0.15998385 0.03997384 0.043800973 -453.17135 0 853100 -453.17135 -453.17135 0.12518068 0.24315749 0.031400294 0.10098425 -453.17135 0 853200 -453.17135 -453.17135 0.060143668 -0.014587685 0.15995433 0.03506436 -453.17135 0 853300 -453.17135 -453.17135 3.2278469e-05 0.0022672467 -0.0033360179 0.0011656065 -453.17135 0 853400 -453.17135 -453.17135 -0.00038689035 -0.00060082478 -0.000330633 -0.00022921326 -453.17135 0 853500 -453.17135 -453.17135 6.05895e-07 -2.365378e-06 4.4616182e-06 -2.7855521e-07 -453.17135 0 853594 -453.17135 -453.17135 4.085423e-09 1.1278604e-09 1.100857e-08 1.1983876e-10 -453.17135 0 Loop time of 1.32013 on 1 procs for 1354 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 = -453.167050273 -453.171350496 -453.171350496 Force two-norm initial, final = 0.34421 2.15585e-11 Force max component initial, final = 0.218321 1.16916e-11 Final line search alpha, max atom move = 1 1.16916e-11 Iterations, force evaluations = 1354 2725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89244 | 0.89244 | 0.89244 | 0.0 | 67.60 Neigh | 0.26753 | 0.26753 | 0.26753 | 0.0 | 20.27 Comm | 0.051332 | 0.051332 | 0.051332 | 0.0 | 3.89 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.10 Other | | 0.1073 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 660 Dangerous builds = 521 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853594 -453.1485 -453.1485 -22.27974 177.508 -5.785049 -238.56217 -453.1485 0 853600 -453.14867 -453.14867 130.7423 38.719269 -53.266969 406.7746 -453.14867 0 853700 -453.14924 -453.14924 -20.085391 -21.252959 -21.521001 -17.482214 -453.14924 0 853800 -453.14925 -453.14925 20.605897 20.471656 20.354804 20.991231 -453.14925 0 853900 -453.14926 -453.14926 -1.7983113 -2.9759064 -3.2448676 0.8258402 -453.14926 0 854000 -453.14926 -453.14926 1.4538078 0.48277608 0.26114999 3.6174974 -453.14926 0 854100 -453.14927 -453.14927 0.25707228 -0.45306022 -0.66253696 1.886814 -453.14927 0 854200 -453.14927 -453.14927 0.11065214 -0.59001242 -0.60441967 1.5263885 -453.14927 0 854300 -453.14928 -453.14928 -0.02461201 -0.050071542 -0.065358303 0.041593815 -453.14928 0 854400 -453.14928 -453.14928 0.003292129 0.0015911449 -0.0022937284 0.01057897 -453.14928 0 854401 -453.14928 -453.14928 -0.013692914 -0.014598007 -0.016525879 -0.0099548567 -453.14928 0 Loop time of 0.754685 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 = -453.148501665 -453.149276738 -453.149276738 Force two-norm initial, final = 0.331722 2.75737e-05 Force max component initial, final = 0.253348 1.75496e-05 Final line search alpha, max atom move = 1 1.75496e-05 Iterations, force evaluations = 807 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52101 | 0.52101 | 0.52101 | 0.0 | 69.04 Neigh | 0.1385 | 0.1385 | 0.1385 | 0.0 | 18.35 Comm | 0.029471 | 0.029471 | 0.029471 | 0.0 | 3.91 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.11 Other | | 0.06472 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 368 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854401 -453.10664 -453.10664 335.93222 414.07721 241.87277 351.84666 -453.10664 0 854500 -453.10843 -453.10843 11.709767 26.660534 -0.63691359 9.105681 -453.10843 0 854600 -453.10845 -453.10845 2.6632227 2.7329406 2.7244287 2.5322988 -453.10845 0 854700 -453.10846 -453.10846 -1.465529 -1.3621459 -1.3325078 -1.7019332 -453.10846 0 854800 -453.10846 -453.10846 -1.5989967 -1.0269053 -2.6550415 -1.1150433 -453.10846 0 854900 -453.10846 -453.10846 0.35059577 0.70917661 0.1856626 0.15694812 -453.10846 0 855000 -453.10846 -453.10846 -0.071794064 -0.06396625 -0.13668774 -0.014728204 -453.10846 0 855100 -453.10846 -453.10846 -0.020668717 -0.049359447 0.025789317 -0.038436022 -453.10846 0 855200 -453.10846 -453.10846 -2.4687233e-05 -7.131686e-05 -0.00010912698 0.00010638214 -453.10846 0 855300 -453.10846 -453.10846 8.8844919e-07 8.4971499e-07 5.3157063e-07 1.284062e-06 -453.10846 0 855400 -453.10846 -453.10846 2.040613e-08 2.3615435e-08 2.1839662e-08 1.5763294e-08 -453.10846 0 855500 -453.10846 -453.10846 -6.2979427e-09 -5.171124e-09 5.0121515e-09 -1.8734855e-08 -453.10846 0 855531 -453.10846 -453.10846 -3.3987943e-09 -6.8799189e-09 2.4560472e-09 -5.7725111e-09 -453.10846 0 Loop time of 0.939723 on 1 procs for 1130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.10663582 -453.10845957 -453.10845957 Force two-norm initial, final = 0.657511 1.01131e-11 Force max component initial, final = 0.439731 7.30673e-12 Final line search alpha, max atom move = 1 7.30673e-12 Iterations, force evaluations = 1130 2285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73128 | 0.73128 | 0.73128 | 0.0 | 77.82 Neigh | 0.08167 | 0.08167 | 0.08167 | 0.0 | 8.69 Comm | 0.033678 | 0.033678 | 0.033678 | 0.0 | 3.58 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.12 Other | | 0.09173 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 208 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 : 855531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855531 -453.05098 -453.05098 296.25075 186.53129 168.68474 533.53623 -453.05098 0 855600 -453.05332 -453.05332 -24.148665 -21.409707 -16.168965 -34.867324 -453.05332 0 855700 -453.05337 -453.05337 1.0906076 -0.31851376 -0.79868277 4.3890195 -453.05337 0 855800 -453.05339 -453.05339 -14.114014 -21.662023 -23.326985 2.6469665 -453.05339 0 855900 -453.05339 -453.05339 5.0506522 5.6204323 5.7585054 3.7730188 -453.05339 0 856000 -453.05339 -453.05339 3.6496745 3.6446262 3.6349564 3.669441 -453.05339 0 856100 -453.0534 -453.0534 0.13844764 -1.2027815 0.25793771 1.3601867 -453.0534 0 856200 -453.0534 -453.0534 0.052424083 0.081884819 -0.16932289 0.24471032 -453.0534 0 856300 -453.0534 -453.0534 -0.04678023 -0.10367575 0.0081754766 -0.044840422 -453.0534 0 856400 -453.0534 -453.0534 -0.0017561834 -0.00035177257 -0.0031087728 -0.0018080049 -453.0534 0 856500 -453.0534 -453.0534 -0.0027211137 8.1062495e-05 -0.0053790955 -0.002865308 -453.0534 0 856600 -453.0534 -453.0534 0.00018906359 0.00091348186 -0.00047980312 0.00013351204 -453.0534 0 856700 -453.0534 -453.0534 -1.2548567e-07 2.9151307e-07 -7.9627564e-07 1.2830557e-07 -453.0534 0 856800 -453.0534 -453.0534 -8.0483759e-09 -7.8375826e-09 -7.6801249e-09 -8.6274203e-09 -453.0534 0 856900 -453.0534 -453.0534 -3.9580571e-09 -4.952225e-09 -3.6719082e-09 -3.2500382e-09 -453.0534 0 Loop time of 1.33346 on 1 procs for 1369 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 = -453.050982074 -453.053396662 -453.053396662 Force two-norm initial, final = 0.659117 7.74812e-12 Force max component initial, final = 0.566699 5.26141e-12 Final line search alpha, max atom move = 1 5.26141e-12 Iterations, force evaluations = 1369 2751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0088 | 1.0088 | 1.0088 | 0.0 | 75.65 Neigh | 0.15156 | 0.15156 | 0.15156 | 0.0 | 11.37 Comm | 0.045033 | 0.045033 | 0.045033 | 0.0 | 3.38 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.10 Other | | 0.1265 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 386 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856900 -452.97592 -452.97592 339.49607 102.29062 216.43642 699.76116 -452.97592 0 857000 -452.97933 -452.97933 -4.0243267 26.226296 -30.062596 -8.23668 -452.97933 0 857100 -452.97935 -452.97935 -4.7684236 -3.8792947 -3.152422 -7.2735541 -452.97935 0 857200 -452.97935 -452.97935 4.9356387 9.9757349 3.2295826 1.6015985 -452.97935 0 857300 -452.97935 -452.97935 -1.5773839 -1.4539223 -1.8981705 -1.380059 -452.97935 0 857400 -452.97935 -452.97935 0.24668699 0.44627764 0.4792911 -0.18550777 -452.97935 0 857500 -452.97935 -452.97935 0.035159709 0.039813737 0.034726138 0.03093925 -452.97935 0 857600 -452.97935 -452.97935 0.022071388 0.049120086 0.0074100137 0.0096840628 -452.97935 0 857640 -452.97935 -452.97935 -0.00064571896 -0.0049689723 0.0054331762 -0.0024013608 -452.97935 0 Loop time of 0.77814 on 1 procs for 740 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 = -452.975918514 -452.979349378 -452.979349378 Force two-norm initial, final = 0.820191 9.94023e-06 Force max component initial, final = 0.743375 5.77256e-06 Final line search alpha, max atom move = 1 5.77256e-06 Iterations, force evaluations = 740 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57526 | 0.57526 | 0.57526 | 0.0 | 73.93 Neigh | 0.089255 | 0.089255 | 0.089255 | 0.0 | 11.47 Comm | 0.023939 | 0.023939 | 0.023939 | 0.0 | 3.08 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.0888 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 188 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 : 857640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857640 -452.89061 -452.89061 425.92199 97.24919 335.84913 844.66764 -452.89061 0 857700 -452.89507 -452.89507 -84.913067 -89.182904 -86.574955 -78.981342 -452.89507 0 857800 -452.89528 -452.89528 -33.150402 -61.279056 -34.245669 -3.9264815 -452.89528 0 857900 -452.8953 -452.8953 -4.5235757 -4.9478173 -1.7835723 -6.8393376 -452.8953 0 858000 -452.8953 -452.8953 -0.35633871 -2.62903 -3.2135451 4.773559 -452.8953 0 858100 -452.8953 -452.8953 -5.3965052 -4.1577301 -5.3904614 -6.6413243 -452.8953 0 858200 -452.8953 -452.8953 -0.82017573 -1.2316131 -1.2592203 0.030306213 -452.8953 0 858300 -452.8953 -452.8953 -0.088902688 -0.16401984 0.03427994 -0.13696817 -452.8953 0 858400 -452.8953 -452.8953 0.16147431 0.33028508 0.092183444 0.061954402 -452.8953 0 858500 -452.8953 -452.8953 -0.0099966497 -0.013602808 -0.0053880429 -0.010999099 -452.8953 0 858600 -452.8953 -452.8953 -0.00095250758 0.0022576648 -0.0035132097 -0.0016019778 -452.8953 0 858677 -452.8953 -452.8953 0.0030218927 0.0082891593 -0.00047617464 0.0012526934 -452.8953 0 Loop time of 0.983535 on 1 procs for 1037 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 = -452.890614463 -452.895304214 -452.895304214 Force two-norm initial, final = 1.00626 9.51393e-06 Force max component initial, final = 0.897491 8.81292e-06 Final line search alpha, max atom move = 1 8.81292e-06 Iterations, force evaluations = 1037 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74156 | 0.74156 | 0.74156 | 0.0 | 75.40 Neigh | 0.12832 | 0.12832 | 0.12832 | 0.0 | 13.05 Comm | 0.032969 | 0.032969 | 0.032969 | 0.0 | 3.35 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.10 Other | | 0.07949 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 322 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858677 -452.80628 -452.80628 600.64444 201.83362 577.86146 1022.2383 -452.80628 0 858700 -452.8116 -452.8116 208.10262 259.50535 196.27806 168.52446 -452.8116 0 858800 -452.813 -452.813 8.3947584 49.597996 -8.8449244 -15.568797 -452.813 0 858900 -452.81317 -452.81317 -1.2829018 0.62530943 0.055108234 -4.5291229 -452.81317 0 859000 -452.81319 -452.81319 -6.756495 -5.5785721 -9.4640192 -5.2268937 -452.81319 0 859100 -452.8132 -452.8132 19.519785 9.2500487 10.666639 38.642668 -452.8132 0 859200 -452.8132 -452.8132 -1.365177 -3.2748318 -0.32534002 -0.49535908 -452.8132 0 859300 -452.8132 -452.8132 0.50179139 0.6701064 0.25944419 0.5758236 -452.8132 0 859400 -452.8132 -452.8132 -0.29802824 -0.11174302 -0.28277497 -0.49956674 -452.8132 0 859496 -452.8132 -452.8132 0.01019371 0.014309569 0.011938648 0.0043329131 -452.8132 0 Loop time of 0.727884 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.806277735 -452.813200227 -452.813200227 Force two-norm initial, final = 1.29982 2.05358e-05 Force max component initial, final = 1.08647 1.52222e-05 Final line search alpha, max atom move = 1 1.52222e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52171 | 0.52171 | 0.52171 | 0.0 | 71.68 Neigh | 0.11229 | 0.11229 | 0.11229 | 0.0 | 15.43 Comm | 0.027876 | 0.027876 | 0.027876 | 0.0 | 3.83 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.11 Other | | 0.06505 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 282 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859496 -452.78733 -452.78733 -15.634425 137.86151 -332.24458 147.47979 -452.78733 0 859500 -452.78743 -452.78743 85.193452 39.950096 97.723485 117.90677 -452.78743 0 859600 -452.78785 -452.78785 -24.951919 -34.092001 -44.572344 3.8085884 -452.78785 0 859700 -452.78789 -452.78789 -13.940587 -9.2543655 -10.237373 -22.330021 -452.78789 0 859800 -452.7879 -452.7879 6.5559033 -4.7216099 7.0645846 17.324735 -452.7879 0 859900 -452.78792 -452.78792 -12.866569 -17.561248 -8.034273 -13.004185 -452.78792 0 860000 -452.78792 -452.78792 -1.2126275 -1.3811865 -1.0199905 -1.2367056 -452.78792 0 860100 -452.78792 -452.78792 0.22389004 -0.059140027 0.47125711 0.25955302 -452.78792 0 860200 -452.78792 -452.78792 0.9161857 0.43174147 1.9819083 0.33490737 -452.78792 0 860300 -452.78792 -452.78792 -0.036297307 -0.011790529 -0.066632123 -0.030469269 -452.78792 0 860400 -452.78792 -452.78792 -0.0038673163 -0.0046431877 0.00079638867 -0.0077551499 -452.78792 0 860500 -452.78792 -452.78792 -0.009577463 -0.0075262981 -0.012661493 -0.0085445981 -452.78792 0 860570 -452.78792 -452.78792 -0.005359668 -0.00089162157 -0.009981721 -0.0052056614 -452.78792 0 Loop time of 1.54033 on 1 procs for 1074 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 = -452.787332536 -452.787923244 -452.787923244 Force two-norm initial, final = 0.417818 1.24389e-05 Force max component initial, final = 0.353287 1.06173e-05 Final line search alpha, max atom move = 1 1.06173e-05 Iterations, force evaluations = 1074 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0815 | 1.0815 | 1.0815 | 0.0 | 70.21 Neigh | 0.18848 | 0.18848 | 0.18848 | 0.0 | 12.24 Comm | 0.077322 | 0.077322 | 0.077322 | 0.0 | 5.02 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.07 Other | | 0.1917 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 322 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860570 -452.71579 -452.71579 787.91347 492.79616 700.52673 1170.4175 -452.71579 0 860600 -452.7225 -452.7225 77.464859 62.756132 67.475591 102.16285 -452.7225 0 860700 -452.72381 -452.72381 10.796698 17.421934 17.879408 -2.9112464 -452.72381 0 860800 -452.72385 -452.72385 3.6966606 -0.41267105 -0.12235344 11.625006 -452.72385 0 860900 -452.72385 -452.72385 5.6001033 4.1515888 4.2383986 8.4103224 -452.72385 0 861000 -452.72386 -452.72386 -2.379411 -3.8427188 -0.93123021 -2.3642839 -452.72386 0 861100 -452.72386 -452.72386 -0.93838775 1.3564516 1.2553187 -5.4269335 -452.72386 0 861200 -452.72387 -452.72387 -9.684669 -13.47729 0.31551842 -15.892236 -452.72387 0 861300 -452.72387 -452.72387 1.0903616 0.93141135 0.80378746 1.5358861 -452.72387 0 861400 -452.72387 -452.72387 -0.043036405 -0.14603044 -0.25465315 0.27157438 -452.72387 0 861500 -452.72387 -452.72387 -0.93270463 -0.63197345 -1.0074136 -1.1587269 -452.72387 0 861600 -452.72387 -452.72387 0.12548195 0.1038435 0.10805606 0.1645463 -452.72387 0 861653 -452.72387 -452.72387 0.0012692529 0.00038356409 -0.0004707943 0.003894989 -452.72387 0 Loop time of 1.03593 on 1 procs for 1083 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 = -452.715785103 -452.723872226 -452.723872226 Force two-norm initial, final = 1.57413 1.26193e-05 Force max component initial, final = 1.24456 4.14122e-06 Final line search alpha, max atom move = 1 4.14122e-06 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7111 | 0.7111 | 0.7111 | 0.0 | 68.64 Neigh | 0.15321 | 0.15321 | 0.15321 | 0.0 | 14.79 Comm | 0.036817 | 0.036817 | 0.036817 | 0.0 | 3.55 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.10 Other | | 0.1335 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 362 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861653 -452.66036 -452.66036 135.73383 26.262764 -38.296879 419.2356 -452.66036 0 861700 -452.66186 -452.66186 -35.777283 -24.805227 -44.536584 -37.990037 -452.66186 0 861800 -452.66191 -452.66191 11.506348 17.054465 6.6068316 10.857747 -452.66191 0 861900 -452.66191 -452.66191 0.065834878 0.034255889 0.74187287 -0.57862413 -452.66191 0 862000 -452.66191 -452.66191 0.56237574 0.29895295 0.72935575 0.65881853 -452.66191 0 862100 -452.66191 -452.66191 -0.31182876 0.11165333 -0.47002957 -0.57711005 -452.66191 0 862200 -452.66191 -452.66191 -0.0479508 -0.022501091 -0.060344685 -0.061006624 -452.66191 0 862300 -452.66191 -452.66191 -0.014630917 -0.018214086 -0.014305588 -0.011373078 -452.66191 0 862400 -452.66191 -452.66191 -0.016337624 -0.021676599 -0.013976114 -0.01336016 -452.66191 0 862500 -452.66191 -452.66191 8.7748851e-05 -0.0039411274 -0.0024627472 0.0066671211 -452.66191 0 862600 -452.66191 -452.66191 9.1852756e-05 0.0002994214 -0.0002274583 0.00020359517 -452.66191 0 862700 -452.66191 -452.66191 4.3674571e-06 2.164388e-05 1.080561e-05 -1.9347119e-05 -452.66191 0 862800 -452.66191 -452.66191 9.1957964e-07 1.2687626e-06 2.0261744e-06 -5.3619807e-07 -452.66191 0 862900 -452.66191 -452.66191 1.2775872e-07 1.2095364e-07 1.1830988e-07 1.4401263e-07 -452.66191 0 863000 -452.66191 -452.66191 1.8284729e-08 -8.6068892e-09 2.8931852e-08 3.4529225e-08 -452.66191 0 863100 -452.66191 -452.66191 7.8370094e-08 7.2674734e-08 9.6452594e-08 6.5982955e-08 -452.66191 0 863157 -452.66191 -452.66191 5.2763926e-09 5.0211501e-09 -3.1916727e-09 1.39997e-08 -452.66191 0 Loop time of 1.56974 on 1 procs for 1504 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 = -452.66036166 -452.661914699 -452.661914699 Force two-norm initial, final = 0.477799 1.79396e-11 Force max component initial, final = 0.445995 1.48914e-11 Final line search alpha, max atom move = 1 1.48914e-11 Iterations, force evaluations = 1504 3008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3013 | 1.3013 | 1.3013 | 0.0 | 82.90 Neigh | 0.051131 | 0.051131 | 0.051131 | 0.0 | 3.26 Comm | 0.074048 | 0.074048 | 0.074048 | 0.0 | 4.72 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.02 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.09 Other | | 0.1416 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863157 -452.60126 -452.60126 313.96487 105.76332 234.83756 601.29373 -452.60126 0 863200 -452.60309 -452.60309 -70.043714 -64.636804 -76.298725 -69.195612 -452.60309 0 863300 -452.6032 -452.6032 7.0063886 15.401247 4.3257702 1.2921484 -452.6032 0 863400 -452.60321 -452.60321 -0.64176976 -0.95476183 -0.29230479 -0.67824267 -452.60321 0 863500 -452.60321 -452.60321 -2.671393 -9.0676232 -0.64601613 1.6994602 -452.60321 0 863600 -452.60321 -452.60321 0.16698017 0.164744 0.26857149 0.067625014 -452.60321 0 863700 -452.60321 -452.60321 0.059470125 0.03208449 0.10519851 0.041127372 -452.60321 0 863800 -452.60321 -452.60321 0.068663609 0.098991089 0.0082282786 0.098771459 -452.60321 0 863900 -452.60321 -452.60321 0.054561116 0.082475565 0.026082087 0.055125695 -452.60321 0 864000 -452.60321 -452.60321 0.0078041952 0.000359153 0.0064987031 0.016554729 -452.60321 0 864100 -452.60321 -452.60321 0.018536413 -0.0039594336 0.01643913 0.043129543 -452.60321 0 864200 -452.60321 -452.60321 0.0081897541 0.011711791 0.009202411 0.0036550608 -452.60321 0 864300 -452.60321 -452.60321 0.00031014873 0.0020696212 -0.002685131 0.0015459561 -452.60321 0 864345 -452.60321 -452.60321 -0.00012840462 0.00032476326 -0.00093326894 0.00022329181 -452.60321 0 Loop time of 0.999118 on 1 procs for 1188 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 = -452.601258177 -452.60320791 -452.60320791 Force two-norm initial, final = 0.718483 1.11507e-06 Force max component initial, final = 0.639734 9.93086e-07 Final line search alpha, max atom move = 1 9.93086e-07 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7732 | 0.7732 | 0.7732 | 0.0 | 77.39 Neigh | 0.053175 | 0.053175 | 0.053175 | 0.0 | 5.32 Comm | 0.054835 | 0.054835 | 0.054835 | 0.0 | 5.49 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.11 Other | | 0.1166 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 132 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864345 -452.55082 -452.55082 11.800501 -114.71083 -182.60341 332.71574 -452.55082 0 864400 -452.55145 -452.55145 4.2499251 -12.324526 -6.9016687 31.97597 -452.55145 0 864500 -452.55147 -452.55147 1.9133881 0.017193154 0.11586908 5.6071022 -452.55147 0 864600 -452.55147 -452.55147 0.26055276 0.55719101 -0.22259989 0.44706716 -452.55147 0 864700 -452.55147 -452.55147 -0.050931013 -0.02685127 -0.058635046 -0.067306724 -452.55147 0 864797 -452.55147 -452.55147 -0.016281817 -0.032438046 0.019090852 -0.035498256 -452.55147 0 Loop time of 0.338883 on 1 procs for 452 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 = -452.550819781 -452.551471714 -452.551471714 Force two-norm initial, final = 0.432748 5.86977e-05 Force max component initial, final = 0.354043 3.77658e-05 Final line search alpha, max atom move = 1 3.77658e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26216 | 0.26216 | 0.26216 | 0.0 | 77.36 Neigh | 0.03328 | 0.03328 | 0.03328 | 0.0 | 9.82 Comm | 0.011921 | 0.011921 | 0.011921 | 0.0 | 3.52 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.12 Other | | 0.03107 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864797 -452.5113 -452.5113 25.731666 -56.597787 -130.79868 264.59147 -452.5113 0 864800 -452.51135 -452.51135 79.440792 87.33035 86.84897 64.143056 -452.51135 0 864900 -452.51169 -452.51169 -0.21804268 -0.76224501 -0.89519397 1.0033109 -452.51169 0 865000 -452.51169 -452.51169 -0.36776448 0.45842677 -0.86491496 -0.69680523 -452.51169 0 865100 -452.51169 -452.51169 0.39539496 0.59517732 0.48260225 0.10840532 -452.51169 0 865200 -452.51169 -452.51169 0.023659782 0.023246426 0.022581531 0.025151391 -452.51169 0 865300 -452.51169 -452.51169 0.031089828 0.023233441 0.02681711 0.043218934 -452.51169 0 865400 -452.51169 -452.51169 0.0051632914 0.0074083998 0.0046697695 0.0034117048 -452.51169 0 865500 -452.51169 -452.51169 0.00030080366 -2.7476073e-05 -0.00024803408 0.0011779211 -452.51169 0 865600 -452.51169 -452.51169 1.5259673e-06 -4.5745714e-05 -3.2273353e-05 8.259697e-05 -452.51169 0 865700 -452.51169 -452.51169 -9.4197846e-08 2.1687608e-06 -3.2711892e-06 8.1983484e-07 -452.51169 0 865800 -452.51169 -452.51169 4.4167128e-08 4.551849e-08 7.9997909e-08 6.9849847e-09 -452.51169 0 865900 -452.51169 -452.51169 4.8423781e-08 8.6129678e-08 1.1557936e-08 4.758373e-08 -452.51169 0 865987 -452.51169 -452.51169 -7.7509237e-09 -2.3779065e-09 -1.0357278e-08 -1.0517586e-08 -452.51169 0 Loop time of 0.942335 on 1 procs for 1190 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 = -452.511301306 -452.51169158 -452.51169158 Force two-norm initial, final = 0.328572 2.74445e-11 Force max component initial, final = 0.281561 1.11905e-11 Final line search alpha, max atom move = 1 1.11905e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77656 | 0.77656 | 0.77656 | 0.0 | 82.41 Neigh | 0.038369 | 0.038369 | 0.038369 | 0.0 | 4.07 Comm | 0.03168 | 0.03168 | 0.03168 | 0.0 | 3.36 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.13 Other | | 0.0943 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865987 -452.48247 -452.48247 104.9889 116.70771 -39.434743 237.69374 -452.48247 0 866000 -452.48271 -452.48271 59.374887 62.859801 59.111424 56.153435 -452.48271 0 866100 -452.48278 -452.48278 0.21025496 1.8109056 1.6276805 -2.8078212 -452.48278 0 866200 -452.48278 -452.48278 0.013942508 -0.081557429 0.0065842574 0.11680069 -452.48278 0 866300 -452.48278 -452.48278 0.071611375 0.01309977 0.066558479 0.13517588 -452.48278 0 866400 -452.48278 -452.48278 0.00090438384 0.021960331 -0.016042683 -0.0032044958 -452.48278 0 866500 -452.48278 -452.48278 -0.0089365196 -0.0028689649 -0.013236974 -0.01070362 -452.48278 0 866600 -452.48278 -452.48278 -0.0007747584 0.00014708001 -0.00034788439 -0.0021234708 -452.48278 0 866700 -452.48278 -452.48278 0.00034301216 0.00022198271 0.00028192815 0.0005251256 -452.48278 0 866800 -452.48278 -452.48278 2.275275e-07 1.8203473e-07 2.7806804e-07 2.2247973e-07 -452.48278 0 866858 -452.48278 -452.48278 1.7561318e-08 1.1587924e-08 2.5937485e-08 1.5158544e-08 -452.48278 0 Loop time of 0.951265 on 1 procs for 871 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 = -452.482473708 -452.482784407 -452.482784407 Force two-norm initial, final = 0.292832 4.69466e-11 Force max component initial, final = 0.252946 2.76067e-11 Final line search alpha, max atom move = 1 2.76067e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77983 | 0.77983 | 0.77983 | 0.0 | 81.98 Neigh | 0.066433 | 0.066433 | 0.066433 | 0.0 | 6.98 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 2.70 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.09 Other | | 0.07824 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 170 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866858 -452.47053 -452.47053 347.94647 732.44062 -4.9034549 316.30223 -452.47053 0 866900 -452.47114 -452.47114 1.6917089 -4.3007527 -4.2117451 13.587625 -452.47114 0 867000 -452.47117 -452.47117 -2.3360197 -1.5189515 3.4179743 -8.907082 -452.47117 0 867100 -452.47117 -452.47117 0.84936883 -0.66038121 2.0366995 1.1717882 -452.47117 0 867200 -452.47117 -452.47117 0.19636962 0.16538746 0.23297405 0.19074735 -452.47117 0 867300 -452.47117 -452.47117 0.030658646 0.04661247 0.37552987 -0.3301664 -452.47117 0 867400 -452.47117 -452.47117 -0.0086528877 0.0096096471 -0.0031110282 -0.032457282 -452.47117 0 867500 -452.47117 -452.47117 -0.02881412 -0.032586632 -0.013324378 -0.04053135 -452.47117 0 867600 -452.47117 -452.47117 -0.00028875629 -0.0045786845 0.0005029401 0.0032094755 -452.47117 0 867700 -452.47117 -452.47117 -3.1124353e-06 7.2500978e-07 -1.9791513e-05 9.7291973e-06 -452.47117 0 867800 -452.47117 -452.47117 -1.9727143e-08 8.581911e-07 -4.2939455e-07 -4.8797798e-07 -452.47117 0 867900 -452.47117 -452.47117 6.9254439e-08 1.1752359e-07 -1.3197395e-07 2.2221368e-07 -452.47117 0 868000 -452.47117 -452.47117 -6.8251139e-10 -7.1975349e-09 -2.3267859e-09 7.4767866e-09 -452.47117 0 868078 -452.47117 -452.47117 1.8689653e-08 -7.1844488e-09 2.0973251e-08 4.2280156e-08 -452.47117 0 Loop time of 1.06383 on 1 procs for 1220 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 = -452.470529161 -452.471168519 -452.471168519 Force two-norm initial, final = 0.853984 5.15396e-11 Force max component initial, final = 0.779492 4.50034e-11 Final line search alpha, max atom move = 1 4.50034e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86962 | 0.86962 | 0.86962 | 0.0 | 81.74 Neigh | 0.054372 | 0.054372 | 0.054372 | 0.0 | 5.11 Comm | 0.033821 | 0.033821 | 0.033821 | 0.0 | 3.18 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.12 Other | | 0.1045 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 105 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 : 868078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868078 -452.47138 -452.47138 18.78061 52.500864 -7.8974639 11.73843 -452.47138 0 868100 -452.47138 -452.47138 -0.76019156 -0.14644434 -2.126198 -0.0079323341 -452.47138 0 868200 -452.47138 -452.47138 -0.017044488 -0.088913616 0.33344899 -0.29566883 -452.47138 0 868300 -452.47138 -452.47138 0.023040013 0.0050986972 0.043222358 0.020798984 -452.47138 0 868400 -452.47138 -452.47138 0.031428414 0.06743189 -0.013397968 0.040251319 -452.47138 0 868500 -452.47138 -452.47138 -0.041074393 -0.050838055 -0.072042919 -0.0003422067 -452.47138 0 868544 -452.47138 -452.47138 -0.011208287 -0.01338361 -0.0088783463 -0.011362903 -452.47138 0 Loop time of 0.391986 on 1 procs for 466 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 = -452.47137682 -452.471379381 -452.471379381 Force two-norm initial, final = 0.0580428 2.53808e-05 Force max component initial, final = 0.0558825 1.42452e-05 Final line search alpha, max atom move = 1 1.42452e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33851 | 0.33851 | 0.33851 | 0.0 | 86.36 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.19 Comm | 0.011853 | 0.011853 | 0.011853 | 0.0 | 3.02 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.12 Other | | 0.04031 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 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 : 868544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868544 -452.48359 -452.48359 -311.46622 -633.9414 -7.9194265 -292.53782 -452.48359 0 868600 -452.4842 -452.4842 -21.004687 12.701802 -33.616691 -42.099173 -452.4842 0 868700 -452.48422 -452.48422 6.9851764 7.1961109 17.975938 -4.2165192 -452.48422 0 868800 -452.48422 -452.48422 -0.033340571 0.0089797952 -0.01407178 -0.094929727 -452.48422 0 868900 -452.48422 -452.48422 0.022475683 0.024741636 0.02107441 0.021611002 -452.48422 0 868914 -452.48422 -452.48422 -0.0052164156 -0.015039497 -0.0015841253 0.00097437499 -452.48422 0 Loop time of 0.460603 on 1 procs for 370 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 = -452.483591254 -452.484216237 -452.484216237 Force two-norm initial, final = 0.748037 2.89564e-05 Force max component initial, final = 0.674781 1.60127e-05 Final line search alpha, max atom move = 1 1.60127e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36066 | 0.36066 | 0.36066 | 0.0 | 78.30 Neigh | 0.04242 | 0.04242 | 0.04242 | 0.0 | 9.21 Comm | 0.012633 | 0.012633 | 0.012633 | 0.0 | 2.74 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.08 Other | | 0.04442 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868914 -452.51356 -452.51356 -95.430673 -87.999758 32.525537 -230.8178 -452.51356 0 869000 -452.51385 -452.51385 -11.919436 -13.193911 -13.228045 -9.3363541 -452.51385 0 869100 -452.51386 -452.51386 -0.65506592 -0.58575807 -0.5555595 -0.82388021 -452.51386 0 869200 -452.51386 -452.51386 0.036587872 0.1686216 0.29107028 -0.34992826 -452.51386 0 869300 -452.51386 -452.51386 0.083321333 0.26225521 0.014527112 -0.026818318 -452.51386 0 869400 -452.51386 -452.51386 0.014609722 0.0095495215 0.027315021 0.006964622 -452.51386 0 869500 -452.51386 -452.51386 0.008129204 -0.0098751433 0.030937177 0.0033255781 -452.51386 0 869600 -452.51386 -452.51386 0.0041796784 0.00095423113 0.0099372001 0.0016476038 -452.51386 0 869686 -452.51386 -452.51386 0.0025691814 0.00059498939 0.0038453526 0.0032672021 -452.51386 0 Loop time of 0.784144 on 1 procs for 772 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 = -452.513561477 -452.513859612 -452.513859612 Force two-norm initial, final = 0.273212 5.54418e-06 Force max component initial, final = 0.245645 4.09176e-06 Final line search alpha, max atom move = 1 4.09176e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57026 | 0.57026 | 0.57026 | 0.0 | 72.72 Neigh | 0.060663 | 0.060663 | 0.060663 | 0.0 | 7.74 Comm | 0.057149 | 0.057149 | 0.057149 | 0.0 | 7.29 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.09 Other | | 0.09526 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 110 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 : 869686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869686 -452.55396 -452.55396 -7.1624867 90.59128 139.18949 -251.26823 -452.55396 0 869700 -452.55427 -452.55427 -122.43692 -102.64565 -107.92442 -156.74068 -452.55427 0 869800 -452.55432 -452.55432 -0.2664211 -3.7575932 1.4521126 1.5062174 -452.55432 0 869900 -452.55433 -452.55433 -0.25482425 -0.22978924 -0.22517519 -0.30950833 -452.55433 0 870000 -452.55433 -452.55433 0.021918739 0.097436084 0.061148204 -0.092828072 -452.55433 0 870100 -452.55433 -452.55433 0.15091981 0.28224906 -0.016785237 0.18729562 -452.55433 0 870200 -452.55433 -452.55433 0.016775499 0.012360841 0.021767167 0.01619849 -452.55433 0 870300 -452.55433 -452.55433 0.0059812246 0.022843562 -0.001303388 -0.0035965004 -452.55433 0 870400 -452.55433 -452.55433 -0.0011388437 0.0020383738 0.00043462395 -0.005889529 -452.55433 0 870500 -452.55433 -452.55433 -0.00058785949 0.0017286258 -0.0009122415 -0.0025799628 -452.55433 0 870527 -452.55433 -452.55433 0.00022790081 0.00040259225 0.00010752249 0.0001735877 -452.55433 0 Loop time of 0.69389 on 1 procs for 841 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 = -452.553957253 -452.554325875 -452.554325875 Force two-norm initial, final = 0.3282 4.82412e-07 Force max component initial, final = 0.267393 4.28391e-07 Final line search alpha, max atom move = 1 4.28391e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55072 | 0.55072 | 0.55072 | 0.0 | 79.37 Neigh | 0.056838 | 0.056838 | 0.056838 | 0.0 | 8.19 Comm | 0.023068 | 0.023068 | 0.023068 | 0.0 | 3.32 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.11 Other | | 0.06235 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 138 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870527 -452.60508 -452.60508 -61.604323 89.019438 86.310692 -360.1431 -452.60508 0 870600 -452.60583 -452.60583 -29.93633 -23.617111 -57.445583 -8.7462963 -452.60583 0 870700 -452.60586 -452.60586 1.3196533 1.6878185 1.775361 0.4957804 -452.60586 0 870800 -452.60587 -452.60587 -2.0622878 1.2213326 -3.4509028 -3.9572933 -452.60587 0 870900 -452.60587 -452.60587 0.11415103 -0.050239128 0.25354928 0.13914296 -452.60587 0 871000 -452.60587 -452.60587 -0.013067181 1.0199514 -0.72742173 -0.33173122 -452.60587 0 871100 -452.60587 -452.60587 0.25061302 -0.082290142 0.70606941 0.12805978 -452.60587 0 871200 -452.60587 -452.60587 0.027858865 -0.52948932 1.0708028 -0.4577369 -452.60587 0 871300 -452.60587 -452.60587 -0.00029119061 0.00040020198 -0.0026685189 0.0013947451 -452.60587 0 871400 -452.60587 -452.60587 -3.6364591e-07 3.2311658e-06 -3.0756756e-06 -1.2464279e-06 -452.60587 0 871405 -452.60587 -452.60587 3.6958269e-05 -7.9014424e-06 7.2579992e-05 4.6196257e-05 -452.60587 0 Loop time of 0.795209 on 1 procs for 878 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 = -452.605079685 -452.605869675 -452.605869675 Force two-norm initial, final = 0.418616 9.37292e-08 Force max component initial, final = 0.383244 7.72247e-08 Final line search alpha, max atom move = 1 7.72247e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58918 | 0.58918 | 0.58918 | 0.0 | 74.09 Neigh | 0.095432 | 0.095432 | 0.095432 | 0.0 | 12.00 Comm | 0.039341 | 0.039341 | 0.039341 | 0.0 | 4.95 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.11 Other | | 0.0702 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 224 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871405 -452.66296 -452.66296 -232.30671 -31.317062 -135.61197 -529.99109 -452.66296 0 871500 -452.66461 -452.66461 8.1834025 -8.2271289 30.955209 1.8221279 -452.66461 0 871600 -452.66464 -452.66464 -21.909612 -25.422974 -16.485007 -23.820854 -452.66464 0 871700 -452.66465 -452.66465 0.61137448 0.78091642 1.1070878 -0.053880778 -452.66465 0 871800 -452.66465 -452.66465 0.62346966 0.85503502 0.45285607 0.56251788 -452.66465 0 871900 -452.66465 -452.66465 0.011636747 -0.007891137 0.12370606 -0.08090468 -452.66465 0 872000 -452.66465 -452.66465 -0.10353327 0.016254188 -0.20477315 -0.12208085 -452.66465 0 872100 -452.66465 -452.66465 -0.00047419363 -0.00053339717 -0.00038597544 -0.00050320828 -452.66465 0 872116 -452.66465 -452.66465 0.00099293219 0.00088516814 0.0012230702 0.00087055824 -452.66465 0 Loop time of 0.760121 on 1 procs for 711 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 = -452.662956631 -452.664650666 -452.664650666 Force two-norm initial, final = 0.603518 1.96236e-06 Force max component initial, final = 0.563953 1.30126e-06 Final line search alpha, max atom move = 1 1.30126e-06 Iterations, force evaluations = 711 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55998 | 0.55998 | 0.55998 | 0.0 | 73.67 Neigh | 0.10468 | 0.10468 | 0.10468 | 0.0 | 13.77 Comm | 0.038735 | 0.038735 | 0.038735 | 0.0 | 5.10 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.09 Other | | 0.05593 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 258 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872116 -452.72341 -452.72341 -112.96984 41.299554 -59.939132 -320.26994 -452.72341 0 872200 -452.72507 -452.72507 16.519953 11.907806 9.8714437 27.78061 -452.72507 0 872300 -452.72513 -452.72513 10.323419 -1.9009848 15.261282 17.609961 -452.72513 0 872400 -452.72513 -452.72513 -4.5149853 3.3053655 6.7392984 -23.58962 -452.72513 0 872500 -452.72514 -452.72514 0.9926741 -1.205941 -1.8532689 6.0372322 -452.72514 0 872600 -452.72514 -452.72514 1.6589222 1.5233626 2.5302799 0.9231242 -452.72514 0 872700 -452.72514 -452.72514 0.12893043 0.12174154 0.1207006 0.14434916 -452.72514 0 872800 -452.72514 -452.72514 -0.34968244 0.16531322 0.11807116 -1.3324317 -452.72514 0 872900 -452.72514 -452.72514 0.055112793 0.063178654 0.047331076 0.054828649 -452.72514 0 872915 -452.72514 -452.72514 -0.002940925 0.004619202 -0.034895774 0.021453797 -452.72514 0 Loop time of 0.90239 on 1 procs for 799 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 = -452.723412698 -452.725140796 -452.725140796 Force two-norm initial, final = 0.38269 4.94557e-05 Force max component initial, final = 0.340742 3.71207e-05 Final line search alpha, max atom move = 1 3.71207e-05 Iterations, force evaluations = 799 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56103 | 0.56103 | 0.56103 | 0.0 | 62.17 Neigh | 0.17773 | 0.17773 | 0.17773 | 0.0 | 19.70 Comm | 0.045544 | 0.045544 | 0.045544 | 0.0 | 5.05 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.09 Other | | 0.1172 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 358 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872915 -452.78831 -452.78831 -722.87032 -450.06527 -303.37072 -1415.175 -452.78831 0 873000 -452.79886 -452.79886 -272.50292 -142.97737 -443.66625 -230.86513 -452.79886 0 873100 -452.79927 -452.79927 -53.422127 -65.699866 -73.540522 -21.025994 -452.79927 0 873200 -452.79953 -452.79953 -34.490874 -67.777148 -20.362129 -15.333346 -452.79953 0 873300 -452.79957 -452.79957 8.7334158 9.2205801 9.1606092 7.8190581 -452.79957 0 873400 -452.7996 -452.7996 -0.071053859 -1.2831001 0.33157845 0.73836006 -452.7996 0 873500 -452.7996 -452.7996 0.056318705 -0.56557696 -0.67402975 1.4085628 -452.7996 0 873600 -452.79961 -452.79961 0.31276952 0.60944609 0.010878271 0.3179842 -452.79961 0 873700 -452.79961 -452.79961 0.00092116921 0.046615207 -0.020220058 -0.023631641 -452.79961 0 873786 -452.79961 -452.79961 0.05670433 0.036416447 0.10165508 0.032041464 -452.79961 0 Loop time of 0.952405 on 1 procs for 871 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 = -452.788306071 -452.799605069 -452.799605069 Force two-norm initial, final = 1.63813 0.000127699 Force max component initial, final = 1.50541 0.000108045 Final line search alpha, max atom move = 1 0.000108045 Iterations, force evaluations = 871 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62306 | 0.62306 | 0.62306 | 0.0 | 65.42 Neigh | 0.21946 | 0.21946 | 0.21946 | 0.0 | 23.04 Comm | 0.037158 | 0.037158 | 0.037158 | 0.0 | 3.90 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.09 Other | | 0.07166 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 557 Dangerous builds = 438 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873786 -452.89486 -452.89486 -593.29743 -286.72557 -421.54954 -1071.6172 -452.89486 0 873800 -452.90021 -452.90021 167.55942 338.85079 444.73198 -280.90452 -452.90021 0 873900 -452.90152 -452.90152 8.8391525 9.5043568 2.154974 14.858127 -452.90152 0 874000 -452.90157 -452.90157 9.4866722 13.317582 14.036149 1.1062855 -452.90157 0 874100 -452.90158 -452.90158 -0.49849149 -0.1774555 -0.096810387 -1.2212086 -452.90158 0 874200 -452.90158 -452.90158 8.481419 17.25166 3.4863344 4.7062624 -452.90158 0 874300 -452.90158 -452.90158 0.25765339 -0.016959793 0.13347606 0.65644392 -452.90158 0 874400 -452.90158 -452.90158 -0.075981195 -0.1230491 -0.0065597839 -0.098334698 -452.90158 0 874500 -452.90158 -452.90158 -0.018857577 0.10003114 -0.02156504 -0.13503883 -452.90158 0 874600 -452.90158 -452.90158 -0.022461301 -0.030783478 -0.025207831 -0.011392593 -452.90158 0 874700 -452.90158 -452.90158 -0.0077347675 -0.0029168773 -0.013861317 -0.006426108 -452.90158 0 874800 -452.90158 -452.90158 -0.0086168488 -0.0060093786 -0.0019665365 -0.017874631 -452.90158 0 874900 -452.90158 -452.90158 -0.0013517415 -0.0063041463 0.0020772266 0.0001716951 -452.90158 0 875000 -452.90158 -452.90158 -1.8009332e-05 0.00013371698 -0.00012589701 -6.1847969e-05 -452.90158 0 875100 -452.90158 -452.90158 -2.4594491e-05 -1.8834971e-05 -1.8510217e-05 -3.6438285e-05 -452.90158 0 875200 -452.90158 -452.90158 1.096915e-05 1.0844118e-05 1.0283863e-05 1.1779467e-05 -452.90158 0 875300 -452.90158 -452.90158 -3.3965396e-08 -1.0116129e-07 -2.5277288e-08 2.4542395e-08 -452.90158 0 875400 -452.90158 -452.90158 -1.5736885e-08 -3.1912021e-08 -1.7861166e-08 2.562532e-09 -452.90158 0 875455 -452.90158 -452.90158 -8.6838547e-09 -3.3226388e-09 -7.4375124e-09 -1.5291413e-08 -452.90158 0 Loop time of 2.22253 on 1 procs for 1669 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 = -452.894864842 -452.901578998 -452.901578998 Force two-norm initial, final = 1.29419 2.15924e-11 Force max component initial, final = 1.13924 1.62592e-11 Final line search alpha, max atom move = 1 1.62592e-11 Iterations, force evaluations = 1669 3353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7071 | 1.7071 | 1.7071 | 0.0 | 76.81 Neigh | 0.18879 | 0.18879 | 0.18879 | 0.0 | 8.49 Comm | 0.075575 | 0.075575 | 0.075575 | 0.0 | 3.40 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.02 Modify | 0.0018113 | 0.0018113 | 0.0018113 | 0.0 | 0.08 Other | | 0.2488 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 252 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875455 -453.0014 -453.0014 -361.34105 -53.621194 -243.74924 -786.65273 -453.0014 0 875500 -453.00571 -453.00571 -18.268278 -37.453619 11.722336 -29.07355 -453.00571 0 875600 -453.00586 -453.00586 -6.8675658 -1.8996034 -4.8391081 -13.863986 -453.00586 0 875700 -453.00594 -453.00594 2.19694 -1.2194777 -1.8603039 9.6706016 -453.00594 0 875800 -453.00594 -453.00594 -0.92219959 -0.90907858 -0.79404135 -1.0634788 -453.00594 0 875900 -453.00594 -453.00594 -0.070769593 -0.92118933 -0.71842709 1.4273076 -453.00594 0 876000 -453.00594 -453.00594 0.82485547 1.6718783 0.50903504 0.29365308 -453.00594 0 876100 -453.00594 -453.00594 0.020803168 0.011514147 0.070231823 -0.019336465 -453.00594 0 876200 -453.00594 -453.00594 0.015835436 0.018110052 0.012899829 0.016496425 -453.00594 0 876204 -453.00594 -453.00594 0.0018147662 -0.00030746413 0.0014617357 0.0042900269 -453.00594 0 Loop time of 0.856404 on 1 procs for 749 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 = -453.001398219 -453.005940853 -453.005940853 Force two-norm initial, final = 0.91289 8.76884e-06 Force max component initial, final = 0.835985 4.56014e-06 Final line search alpha, max atom move = 1 4.56014e-06 Iterations, force evaluations = 749 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59621 | 0.59621 | 0.59621 | 0.0 | 69.62 Neigh | 0.14976 | 0.14976 | 0.14976 | 0.0 | 17.49 Comm | 0.032487 | 0.032487 | 0.032487 | 0.0 | 3.79 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.10 Other | | 0.07691 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 295 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876204 -453.09902 -453.09902 -165.28759 113.42426 -98.950935 -510.33609 -453.09902 0 876300 -453.10194 -453.10194 -17.370826 -14.987077 -15.578909 -21.546491 -453.10194 0 876400 -453.10205 -453.10205 -0.89482315 -1.3385993 -2.0209856 0.67511554 -453.10205 0 876500 -453.10205 -453.10205 -0.82501336 1.4781447 -1.365679 -2.5875058 -453.10205 0 876600 -453.10205 -453.10205 -0.42083265 -1.9060104 0.22147165 0.4220408 -453.10205 0 876700 -453.10205 -453.10205 0.2414985 0.063507579 0.37649233 0.2844956 -453.10205 0 876800 -453.10205 -453.10205 -0.0037780795 -0.024692473 0.055776331 -0.042418096 -453.10205 0 876900 -453.10205 -453.10205 0.0074654179 0.0014231332 0.014393421 0.0065796992 -453.10205 0 877000 -453.10205 -453.10205 -5.4438071e-06 -8.0816059e-06 -2.6489077e-05 1.8239261e-05 -453.10205 0 877100 -453.10205 -453.10205 8.0021824e-06 1.1314983e-05 7.2685697e-06 5.4229942e-06 -453.10205 0 877177 -453.10205 -453.10205 5.2159732e-09 -1.4846496e-08 7.7657057e-08 -4.7162641e-08 -453.10205 0 Loop time of 1.08999 on 1 procs for 973 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 = -453.099015588 -453.102054161 -453.102054161 Force two-norm initial, final = 0.60393 2.35203e-10 Force max component initial, final = 0.542214 8.24972e-11 Final line search alpha, max atom move = 1 8.24972e-11 Iterations, force evaluations = 973 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81218 | 0.81218 | 0.81218 | 0.0 | 74.51 Neigh | 0.12562 | 0.12562 | 0.12562 | 0.0 | 11.53 Comm | 0.049956 | 0.049956 | 0.049956 | 0.0 | 4.58 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.11 Other | | 0.1009 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 234 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877177 -453.18496 -453.18496 -240.12485 -183.8179 -304.96405 -231.59261 -453.18496 0 877200 -453.1873 -453.1873 -58.823286 -63.226959 -67.913175 -45.329725 -453.1873 0 877300 -453.18753 -453.18753 0.36541352 -0.87605919 -1.3951255 3.3674253 -453.18753 0 877400 -453.18754 -453.18754 0.31554049 0.072061613 0.5299771 0.34458276 -453.18754 0 877500 -453.18754 -453.18754 -0.41668715 -0.002395583 -0.33327705 -0.91438881 -453.18754 0 877600 -453.18754 -453.18754 -0.024487356 -0.0042014181 0.007582729 -0.07684338 -453.18754 0 877700 -453.18754 -453.18754 0.00024498952 0.00081882467 0.00035690049 -0.00044075659 -453.18754 0 877734 -453.18754 -453.18754 0.00011634287 0.00023544882 0.00050680465 -0.00039322487 -453.18754 0 Loop time of 0.880961 on 1 procs for 557 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 = -453.184962013 -453.187543435 -453.187543435 Force two-norm initial, final = 0.499464 8.65208e-07 Force max component initial, final = 0.323965 5.38321e-07 Final line search alpha, max atom move = 1 5.38321e-07 Iterations, force evaluations = 557 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68331 | 0.68331 | 0.68331 | 0.0 | 77.56 Neigh | 0.088782 | 0.088782 | 0.088782 | 0.0 | 10.08 Comm | 0.032664 | 0.032664 | 0.032664 | 0.0 | 3.71 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.08 Other | | 0.07541 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 166 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877734 -453.26606 -453.26606 -74.967167 -56.832664 -159.96713 -8.1017081 -453.26606 0 877800 -453.26756 -453.26756 -68.154938 -56.389534 -35.788634 -112.28665 -453.26756 0 877900 -453.2676 -453.2676 18.931573 28.29911 26.271491 2.2241171 -453.2676 0 878000 -453.26763 -453.26763 1.0045601 -0.35282058 -1.210369 4.5768698 -453.26763 0 878100 -453.26763 -453.26763 3.9928131 6.3155544 7.9002022 -2.2373173 -453.26763 0 878200 -453.26763 -453.26763 -1.6441827 -1.7835665 -1.7627008 -1.3862808 -453.26763 0 878300 -453.26763 -453.26763 -3.3289526 -4.1310295 -6.0315976 0.17576929 -453.26763 0 878400 -453.26763 -453.26763 -3.1762745 -5.4554475 -2.8969485 -1.1764276 -453.26763 0 878500 -453.26763 -453.26763 -0.29923081 -0.21641205 -0.1450946 -0.53618579 -453.26763 0 878600 -453.26763 -453.26763 0.003632186 -0.023862525 0.00097928136 0.033779802 -453.26763 0 878700 -453.26763 -453.26763 -0.017309012 -0.036351349 0.020584259 -0.036159948 -453.26763 0 878800 -453.26763 -453.26763 -0.00012992594 0.00032532728 -0.00054657306 -0.00016853203 -453.26763 0 878900 -453.26763 -453.26763 -1.9116008e-07 -7.159948e-07 -9.2349289e-07 1.0660074e-06 -453.26763 0 879000 -453.26763 -453.26763 1.4446271e-07 3.226151e-07 -5.4650009e-09 1.1623804e-07 -453.26763 0 879100 -453.26763 -453.26763 2.2557455e-09 -1.9567477e-09 -3.4402664e-09 1.2164251e-08 -453.26763 0 879157 -453.26763 -453.26763 -4.1580698e-09 -4.4831186e-09 -9.2387332e-09 1.2476424e-09 -453.26763 0 Loop time of 1.34011 on 1 procs for 1423 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 = -453.266056718 -453.267634947 -453.267634947 Force two-norm initial, final = 0.246919 1.15487e-11 Force max component initial, final = 0.1699 9.81356e-12 Final line search alpha, max atom move = 1 9.81356e-12 Iterations, force evaluations = 1423 2885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0436 | 1.0436 | 1.0436 | 0.0 | 77.87 Neigh | 0.12862 | 0.12862 | 0.12862 | 0.0 | 9.60 Comm | 0.05759 | 0.05759 | 0.05759 | 0.0 | 4.30 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.10 Other | | 0.1087 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 334 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879157 -453.32218 -453.32218 -448.92604 -402.18925 -27.064526 -917.52433 -453.32218 0 879200 -453.32519 -453.32519 18.948966 -24.295674 14.66161 66.480962 -453.32519 0 879300 -453.32555 -453.32555 -47.641468 -12.413867 -15.672042 -114.83849 -453.32555 0 879400 -453.32557 -453.32557 6.9351673 2.6375259 9.7942082 8.3737678 -453.32557 0 879500 -453.32558 -453.32558 1.7423005 4.5053397 5.2937828 -4.572221 -453.32558 0 879600 -453.32558 -453.32558 0.28291371 0.2424177 0.098315805 0.50800763 -453.32558 0 879700 -453.32558 -453.32558 0.057836338 0.042262661 0.050015561 0.081230793 -453.32558 0 879800 -453.32558 -453.32558 0.080280604 0.030338993 0.09277396 0.11772886 -453.32558 0 879900 -453.32558 -453.32558 -0.47151719 -0.41589802 -0.47352364 -0.52512991 -453.32558 0 880000 -453.32558 -453.32558 0.042863243 0.033652736 0.079825614 0.015111379 -453.32558 0 880082 -453.32558 -453.32558 0.061756218 0.041658253 0.0494076 0.094202802 -453.32558 0 Loop time of 0.926638 on 1 procs for 925 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 = -453.322175832 -453.325580864 -453.325580864 Force two-norm initial, final = 1.08082 0.000142891 Force max component initial, final = 0.974467 0.000100075 Final line search alpha, max atom move = 1 0.000100075 Iterations, force evaluations = 925 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70141 | 0.70141 | 0.70141 | 0.0 | 75.69 Neigh | 0.11242 | 0.11242 | 0.11242 | 0.0 | 12.13 Comm | 0.029287 | 0.029287 | 0.029287 | 0.0 | 3.16 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.10 Other | | 0.08245 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 268 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880082 -453.35636 -453.35636 -185.85667 -267.55884 59.814026 -349.82521 -453.35636 0 880100 -453.35686 -453.35686 18.59042 9.9376645 3.874463 41.959133 -453.35686 0 880200 -453.35701 -453.35701 -7.740578 -3.676854 12.504849 -32.049729 -453.35701 0 880300 -453.35702 -453.35702 -1.1833871 -1.5774297 -1.6377289 -0.33500266 -453.35702 0 880400 -453.35702 -453.35702 0.44839159 -0.17717113 0.89526219 0.6270837 -453.35702 0 880500 -453.35702 -453.35702 -0.12234135 -0.11685327 -0.13895054 -0.11122023 -453.35702 0 880600 -453.35702 -453.35702 -0.00025915275 -0.00013842069 -0.00028275039 -0.00035628718 -453.35702 0 880700 -453.35702 -453.35702 -1.021357e-06 7.0342782e-06 3.5159063e-06 -1.3614255e-05 -453.35702 0 880800 -453.35702 -453.35702 1.4999178e-07 -2.1477692e-07 5.8983607e-07 7.4916189e-08 -453.35702 0 880900 -453.35702 -453.35702 2.1773622e-08 9.8893714e-09 4.7793115e-08 7.6383808e-09 -453.35702 0 880998 -453.35702 -453.35702 1.0129908e-08 3.6519941e-09 1.1261645e-08 1.5476086e-08 -453.35702 0 Loop time of 1.09526 on 1 procs for 916 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 = -453.356355221 -453.357021004 -453.357021004 Force two-norm initial, final = 0.481136 2.08264e-11 Force max component initial, final = 0.371454 1.64343e-11 Final line search alpha, max atom move = 1 1.64343e-11 Iterations, force evaluations = 916 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8112 | 0.8112 | 0.8112 | 0.0 | 74.06 Neigh | 0.17245 | 0.17245 | 0.17245 | 0.0 | 15.75 Comm | 0.030584 | 0.030584 | 0.030584 | 0.0 | 2.79 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.09 Other | | 0.07987 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 217 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880998 -453.36315 -453.36315 -82.342124 -246.70396 123.0543 -123.37671 -453.36315 0 881000 -453.36319 -453.36319 -5.2683143 -1.7519614 -27.936433 13.883452 -453.36319 0 881100 -453.36326 -453.36326 -0.70004423 -0.41201444 0.063836705 -1.751955 -453.36326 0 881200 -453.36326 -453.36326 0.08326567 0.00025856205 0.012922092 0.23661636 -453.36326 0 881300 -453.36326 -453.36326 -0.25949807 -0.3690675 -0.2191596 -0.19026712 -453.36326 0 881400 -453.36326 -453.36326 0.034116788 0.027357411 0.033523953 0.041469002 -453.36326 0 881500 -453.36326 -453.36326 -3.967802e-05 -6.1133989e-05 -2.3119606e-05 -3.4780464e-05 -453.36326 0 881600 -453.36326 -453.36326 7.7563011e-07 9.9624987e-06 -9.0173708e-08 -7.5454347e-06 -453.36326 0 Loop time of 0.555466 on 1 procs for 602 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 = -453.363150436 -453.363259561 -453.363259561 Force two-norm initial, final = 0.322108 1.33798e-08 Force max component initial, final = 0.261934 1.05792e-08 Final line search alpha, max atom move = 1 1.05792e-08 Iterations, force evaluations = 602 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43675 | 0.43675 | 0.43675 | 0.0 | 78.63 Neigh | 0.044506 | 0.044506 | 0.044506 | 0.0 | 8.01 Comm | 0.019178 | 0.019178 | 0.019178 | 0.0 | 3.45 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.12 Other | | 0.05426 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881600 -453.34773 -453.34773 4.4255401 -200.13229 161.77911 51.629803 -453.34773 0 881700 -453.34781 -453.34781 -0.90735002 -0.80117599 -0.64554238 -1.2753317 -453.34781 0 881800 -453.34781 -453.34781 -1.988041 -1.0564002 -1.7848286 -3.1228942 -453.34781 0 881900 -453.34781 -453.34781 0.18427386 0.61954314 -0.19969634 0.13297479 -453.34781 0 882000 -453.34781 -453.34781 -0.055223059 -0.083025413 -0.035018262 -0.047625504 -453.34781 0 882100 -453.34781 -453.34781 -0.0049754375 -0.0098696977 -0.0028583626 -0.0021982521 -453.34781 0 882200 -453.34781 -453.34781 -0.00014076979 -2.2246013e-05 -0.00015964451 -0.00024041883 -453.34781 0 882264 -453.34781 -453.34781 -1.8007899e-05 -1.1344827e-05 -5.1903233e-05 9.2243634e-06 -453.34781 0 Loop time of 0.731062 on 1 procs for 664 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 = -453.347726342 -453.347809198 -453.347809198 Force two-norm initial, final = 0.280074 1.10543e-07 Force max component initial, final = 0.212479 5.50955e-08 Final line search alpha, max atom move = 1 5.50955e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60622 | 0.60622 | 0.60622 | 0.0 | 82.92 Neigh | 0.015471 | 0.015471 | 0.015471 | 0.0 | 2.12 Comm | 0.017994 | 0.017994 | 0.017994 | 0.0 | 2.46 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.10 Other | | 0.09055 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882264 -453.31385 -453.31385 301.40593 -83.623952 322.61012 665.23161 -453.31385 0 882300 -453.31491 -453.31491 14.345403 5.2868065 -0.18562811 37.935031 -453.31491 0 882400 -453.31507 -453.31507 -22.738564 -25.203421 -25.375827 -17.636443 -453.31507 0 882500 -453.3151 -453.3151 -4.0728303 -4.5020224 -5.1316569 -2.5848115 -453.3151 0 882600 -453.31511 -453.31511 -5.350854 -5.1143087 -2.5679256 -8.3703277 -453.31511 0 882700 -453.31511 -453.31511 0.57100661 -0.12443573 -0.13466716 1.9721227 -453.31511 0 882800 -453.31511 -453.31511 -0.0959024 -0.57944179 -0.45419995 0.74593455 -453.31511 0 882900 -453.31511 -453.31511 -0.79364763 0.10816287 -0.62426393 -1.8648418 -453.31511 0 883000 -453.31511 -453.31511 1.2569075 4.9204311 -0.26557394 -0.88413454 -453.31511 0 883100 -453.31511 -453.31511 -0.00049968488 -0.00015093226 -0.00055388153 -0.00079424085 -453.31511 0 883200 -453.31511 -453.31511 -6.3059178e-05 -8.9489857e-05 3.7328681e-05 -0.00013701636 -453.31511 0 883283 -453.31511 -453.31511 0.00027041566 0.00036745958 3.7477902e-05 0.00040630949 -453.31511 0 Loop time of 1.34833 on 1 procs for 1019 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 = -453.313845316 -453.31511406 -453.31511406 Force two-norm initial, final = 0.799425 5.89541e-07 Force max component initial, final = 0.706272 4.31287e-07 Final line search alpha, max atom move = 1 4.31287e-07 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91815 | 0.91815 | 0.91815 | 0.0 | 68.10 Neigh | 0.19048 | 0.19048 | 0.19048 | 0.0 | 14.13 Comm | 0.085485 | 0.085485 | 0.085485 | 0.0 | 6.34 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0013053 | 0.0013053 | 0.0013053 | 0.0 | 0.10 Other | | 0.1527 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 330 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883283 -453.27063 -453.27063 31.948713 -83.101712 119.70716 59.240695 -453.27063 0 883300 -453.2713 -453.2713 -14.687715 -0.57832372 -10.618605 -32.866218 -453.2713 0 883400 -453.27174 -453.27174 4.4888718 0.4907878 -7.8278042 20.803632 -453.27174 0 883500 -453.27177 -453.27177 7.1601695 10.100551 9.5132958 1.8666614 -453.27177 0 883600 -453.27179 -453.27179 -7.0979683 -7.2433133 -6.3378476 -7.7127441 -453.27179 0 883700 -453.27181 -453.27181 -20.727564 -22.231184 -20.991578 -18.959931 -453.27181 0 883800 -453.27182 -453.27182 -5.5502798 -10.417791 -3.7938289 -2.4392194 -453.27182 0 883900 -453.27182 -453.27182 -2.08709 -3.3279903 -4.0296754 1.0963956 -453.27182 0 884000 -453.27182 -453.27182 0.16702002 -2.1342388 -1.027862 3.6631609 -453.27182 0 884100 -453.27182 -453.27182 7.778557 7.5119703 8.222778 7.6009227 -453.27182 0 884200 -453.27183 -453.27183 -0.87527641 -2.5571353 -2.0214666 1.9527727 -453.27183 0 884300 -453.27183 -453.27183 1.7050214 0.079091806 3.1033357 1.9326365 -453.27183 0 884400 -453.27183 -453.27183 0.011070612 0.08028007 -0.024344214 -0.022724021 -453.27183 0 884500 -453.27183 -453.27183 0.00053306956 0.00040047055 0.0010289848 0.00016975332 -453.27183 0 884600 -453.27183 -453.27183 0.00011936944 6.7320691e-05 0.00013290924 0.00015787838 -453.27183 0 884700 -453.27183 -453.27183 5.5523452e-06 5.1507791e-06 5.1563743e-06 6.3498823e-06 -453.27183 0 884800 -453.27183 -453.27183 3.8220539e-09 -3.8373579e-08 3.2346319e-08 1.7493422e-08 -453.27183 0 884900 -453.27183 -453.27183 2.9906143e-09 -3.3372442e-10 1.7623323e-08 -8.3177561e-09 -453.27183 0 884999 -453.27183 -453.27183 4.1168083e-10 3.1445166e-09 -2.3071385e-09 3.9766435e-10 -453.27183 0 Loop time of 2.38041 on 1 procs for 1716 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 = -453.270632378 -453.271826523 -453.271826523 Force two-norm initial, final = 0.195779 4.51637e-12 Force max component initial, final = 0.127109 3.33971e-12 Final line search alpha, max atom move = 1 3.33971e-12 Iterations, force evaluations = 1716 3455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8228 | 1.8228 | 1.8228 | 0.0 | 76.57 Neigh | 0.26945 | 0.26945 | 0.26945 | 0.0 | 11.32 Comm | 0.063457 | 0.063457 | 0.063457 | 0.0 | 2.67 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.0019565 | 0.0019565 | 0.0019565 | 0.0 | 0.08 Other | | 0.2225 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 463 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884999 -453.22437 -453.22437 -12.246893 -26.500314 53.269219 -63.509584 -453.22437 0 885000 -453.22439 -453.22439 124.33704 116.95301 78.298727 177.75937 -453.22439 0 885100 -453.2248 -453.2248 0.71864484 2.6430328 3.2752523 -3.7623506 -453.2248 0 885200 -453.22481 -453.22481 -0.25758572 1.2508036 1.1677917 -3.1913524 -453.22481 0 885300 -453.22481 -453.22481 -1.5340033 0.20300988 -1.2279562 -3.5770635 -453.22481 0 885400 -453.22481 -453.22481 0.20686018 0.32450779 0.051006685 0.24506605 -453.22481 0 885500 -453.22481 -453.22481 -0.024183133 -0.024772799 -0.022575362 -0.025201237 -453.22481 0 885600 -453.22481 -453.22481 0.0050459873 0.006263651 0.0053117849 0.0035625259 -453.22481 0 885700 -453.22481 -453.22481 -0.00028074227 -0.00064441404 0.00027588832 -0.00047370108 -453.22481 0 885800 -453.22481 -453.22481 -2.4115412e-08 -2.8464319e-09 4.1069827e-10 -6.9910504e-08 -453.22481 0 885844 -453.22481 -453.22481 -1.2471772e-08 -8.3575312e-09 -1.5374028e-08 -1.3683757e-08 -453.22481 0 Loop time of 0.753564 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.224374617 -453.22481128 -453.22481128 Force two-norm initial, final = 0.134151 7.86117e-11 Force max component initial, final = 0.0674414 2.27243e-11 Final line search alpha, max atom move = 1 2.27243e-11 Iterations, force evaluations = 845 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57269 | 0.57269 | 0.57269 | 0.0 | 76.00 Neigh | 0.082641 | 0.082641 | 0.082641 | 0.0 | 10.97 Comm | 0.027013 | 0.027013 | 0.027013 | 0.0 | 3.58 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.12 Other | | 0.07017 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 180 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885844 -453.17749 -453.17749 113.4283 75.00934 97.999228 167.27632 -453.17749 0 885900 -453.17816 -453.17816 -24.412219 -32.64758 -35.505424 -5.0836545 -453.17816 0 886000 -453.17817 -453.17817 -8.2389312 -10.469171 -9.5656156 -4.6820076 -453.17817 0 886100 -453.17817 -453.17817 2.3352958 3.5751785 5.8466389 -2.41593 -453.17817 0 886200 -453.17817 -453.17817 0.4290126 1.0418884 0.48541451 -0.24026508 -453.17817 0 886300 -453.17817 -453.17817 0.63038831 1.3503526 2.8673698 -2.3265575 -453.17817 0 886371 -453.17817 -453.17817 0.024974017 0.068109339 -0.03312197 0.039934682 -453.17817 0 Loop time of 0.946605 on 1 procs for 527 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 = -453.177493607 -453.178173167 -453.178173167 Force two-norm initial, final = 0.248397 9.14016e-05 Force max component initial, final = 0.177632 7.23313e-05 Final line search alpha, max atom move = 1 7.23313e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64606 | 0.64606 | 0.64606 | 0.0 | 68.25 Neigh | 0.155 | 0.155 | 0.155 | 0.0 | 16.37 Comm | 0.030946 | 0.030946 | 0.030946 | 0.0 | 3.27 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.07 Other | | 0.1139 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 208 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886371 -453.13574 -453.13574 282.47487 382.32615 138.00234 327.09613 -453.13574 0 886400 -453.13678 -453.13678 68.061808 111.54248 56.133812 36.509131 -453.13678 0 886500 -453.13687 -453.13687 -13.629751 -15.673748 -6.8023833 -18.413123 -453.13687 0 886600 -453.13688 -453.13688 1.3598901 1.0041697 2.782593 0.29290753 -453.13688 0 886700 -453.13688 -453.13688 -0.70553279 -0.16944658 -0.61510306 -1.3320487 -453.13688 0 886800 -453.13688 -453.13688 -0.019018139 -0.021731275 -0.017563362 -0.01775978 -453.13688 0 886900 -453.13688 -453.13688 -0.0050931795 -0.0035641891 -0.0047099044 -0.0070054451 -453.13688 0 887000 -453.13688 -453.13688 -0.0018214874 -0.00078419224 -0.0027055595 -0.0019747105 -453.13688 0 887100 -453.13688 -453.13688 -7.4237868e-05 0.00022834605 -0.00032455535 -0.00012650431 -453.13688 0 887200 -453.13688 -453.13688 1.0734864e-08 4.4166201e-09 1.3804374e-08 1.3983599e-08 -453.13688 0 887230 -453.13688 -453.13688 3.0767916e-08 4.4801867e-08 7.4850026e-08 -2.7348145e-08 -453.13688 0 Loop time of 0.964544 on 1 procs for 859 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 = -453.135744106 -453.136880397 -453.136880397 Force two-norm initial, final = 0.569788 1.98627e-10 Force max component initial, final = 0.406026 8.73457e-11 Final line search alpha, max atom move = 1 8.73457e-11 Iterations, force evaluations = 859 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77233 | 0.77233 | 0.77233 | 0.0 | 80.07 Neigh | 0.079543 | 0.079543 | 0.079543 | 0.0 | 8.25 Comm | 0.029581 | 0.029581 | 0.029581 | 0.0 | 3.07 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.10 Other | | 0.08188 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 165 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887230 -453.1084 -453.1084 237.25277 316.33408 97.939312 297.48493 -453.1084 0 887300 -453.10911 -453.10911 -2.5973194 -9.4263107 -11.067454 12.701807 -453.10911 0 887400 -453.10913 -453.10913 0.69199995 -0.14204753 -0.4182303 2.6362777 -453.10913 0 887500 -453.10914 -453.10914 -0.48989101 -0.050644586 0.1246358 -1.5436642 -453.10914 0 887600 -453.10914 -453.10914 -0.78902665 -0.897147 -0.1523251 -1.3176078 -453.10914 0 887700 -453.10914 -453.10914 -0.079197262 -0.12239149 -0.057736258 -0.057464035 -453.10914 0 887753 -453.10914 -453.10914 0.013364264 0.01765304 -0.0010754324 0.023515184 -453.10914 0 Loop time of 0.733128 on 1 procs for 523 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 = -453.108403895 -453.109137575 -453.109137575 Force two-norm initial, final = 0.484354 3.57477e-05 Force max component initial, final = 0.336001 2.49776e-05 Final line search alpha, max atom move = 1 2.49776e-05 Iterations, force evaluations = 523 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53269 | 0.53269 | 0.53269 | 0.0 | 72.66 Neigh | 0.12154 | 0.12154 | 0.12154 | 0.0 | 16.58 Comm | 0.023612 | 0.023612 | 0.023612 | 0.0 | 3.22 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.05451 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 228 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887753 -453.08673 -453.08673 307.31113 551.89217 61.10866 308.93256 -453.08673 0 887800 -453.08746 -453.08746 -7.7817194 0.73522265 3.0093234 -27.089704 -453.08746 0 887900 -453.08751 -453.08751 -8.2693307 -4.5452425 -5.8309253 -14.431824 -453.08751 0 888000 -453.08751 -453.08751 -0.2214531 -0.17059429 -0.26623037 -0.22753463 -453.08751 0 888100 -453.08751 -453.08751 -0.77771931 -0.7480649 -0.73882061 -0.84627242 -453.08751 0 888200 -453.08751 -453.08751 -0.025329404 -0.008025923 -0.043420549 -0.024541741 -453.08751 0 888300 -453.08751 -453.08751 -0.02977722 -0.0012606563 0.024514881 -0.11258589 -453.08751 0 888400 -453.08751 -453.08751 -0.026454867 -0.015927344 -0.04482184 -0.018615417 -453.08751 0 888500 -453.08751 -453.08751 0.003912509 0.0015451179 0.010687379 -0.00049496978 -453.08751 0 888600 -453.08751 -453.08751 0.00024517693 -0.00049764282 -5.8885913e-05 0.0012920595 -453.08751 0 888700 -453.08751 -453.08751 0.00010909173 -0.00065635997 0.0011521743 -0.00016853915 -453.08751 0 888800 -453.08751 -453.08751 1.143038e-05 3.4598402e-05 1.7095134e-05 -1.7402396e-05 -453.08751 0 888900 -453.08751 -453.08751 -1.7307522e-07 -5.1884002e-07 8.9588535e-07 -8.96271e-07 -453.08751 0 888974 -453.08751 -453.08751 6.6272069e-08 8.8926657e-08 4.3868141e-08 6.6021408e-08 -453.08751 0 Loop time of 1.79176 on 1 procs for 1221 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 = -453.086733314 -453.087514839 -453.087514839 Force two-norm initial, final = 0.681846 1.29085e-10 Force max component initial, final = 0.586281 9.44471e-11 Final line search alpha, max atom move = 1 9.44471e-11 Iterations, force evaluations = 1221 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4941 | 1.4941 | 1.4941 | 0.0 | 83.39 Neigh | 0.10866 | 0.10866 | 0.10866 | 0.0 | 6.06 Comm | 0.065534 | 0.065534 | 0.065534 | 0.0 | 3.66 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.02 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.07 Other | | 0.1218 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 226 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888974 -453.07489 -453.07489 13.992657 -35.718992 -9.2865596 86.983521 -453.07489 0 889000 -453.07495 -453.07495 1.0399566 -1.4654417 -1.8563106 6.441622 -453.07495 0 889100 -453.07496 -453.07496 -0.18543494 0.5244561 0.67828428 -1.7590452 -453.07496 0 889200 -453.07496 -453.07496 -0.10702705 -1.4492207 -0.9154009 2.0435404 -453.07496 0 889300 -453.07496 -453.07496 0.025691328 0.035012617 0.11852689 -0.076465526 -453.07496 0 889400 -453.07496 -453.07496 -0.11062461 -0.075974174 -0.25432244 -0.0015772039 -453.07496 0 889500 -453.07496 -453.07496 -0.035345144 -0.082684266 -0.026232164 0.0028809974 -453.07496 0 889600 -453.07496 -453.07496 -0.1694349 -0.3528666 -0.049463579 -0.10597451 -453.07496 0 889700 -453.07496 -453.07496 0.13115602 -0.10103684 0.37695919 0.11754571 -453.07496 0 889800 -453.07496 -453.07496 0.026552432 0.021299924 0.019425247 0.038932125 -453.07496 0 889900 -453.07496 -453.07496 0.0063463669 -0.004438996 -0.010327101 0.033805198 -453.07496 0 890000 -453.07496 -453.07496 0.0080478064 0.0047230907 0.0067544811 0.012665847 -453.07496 0 890017 -453.07496 -453.07496 -0.0015919384 9.704736e-05 -0.002936932 -0.0019359306 -453.07496 0 Loop time of 1.56033 on 1 procs for 1043 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 = -453.074893769 -453.074961072 -453.074961072 Force two-norm initial, final = 0.104221 4.10992e-06 Force max component initial, final = 0.0924203 3.12059e-06 Final line search alpha, max atom move = 1 3.12059e-06 Iterations, force evaluations = 1043 2093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.199 | 1.199 | 1.199 | 0.0 | 76.84 Neigh | 0.10769 | 0.10769 | 0.10769 | 0.0 | 6.90 Comm | 0.086571 | 0.086571 | 0.086571 | 0.0 | 5.55 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.07 Other | | 0.1658 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 132 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890017 -453.05931 -453.05931 -52.182814 -98.901108 -57.092201 -0.55513421 -453.05931 0 890100 -453.05934 -453.05934 -2.7299776 -5.0674747 -0.42622709 -2.6962311 -453.05934 0 890200 -453.05934 -453.05934 0.039918952 0.065008029 0.0055681026 0.049180724 -453.05934 0 890300 -453.05934 -453.05934 -0.81330743 -1.069171 -0.62976164 -0.74098964 -453.05934 0 890400 -453.05934 -453.05934 0.014591667 0.010680384 0.023903549 0.0091910671 -453.05934 0 890500 -453.05934 -453.05934 0.024675745 0.0010499082 0.046531595 0.026445733 -453.05934 0 890600 -453.05934 -453.05934 0.013602982 0.022447375 0.0086882659 0.0096733053 -453.05934 0 890700 -453.05934 -453.05934 0.028969246 0.010312687 0.050947835 0.025647216 -453.05934 0 890800 -453.05934 -453.05934 -0.0017499446 -0.0028368669 0.00045684659 -0.0028698133 -453.05934 0 890900 -453.05934 -453.05934 -0.0011686145 -0.00068815206 -0.001426306 -0.0013913854 -453.05934 0 891000 -453.05934 -453.05934 -5.9162815e-06 -5.3389802e-06 -4.6375934e-06 -7.7722708e-06 -453.05934 0 891100 -453.05934 -453.05934 -3.0759527e-07 -1.908989e-07 -9.7186793e-07 2.3998102e-07 -453.05934 0 891200 -453.05934 -453.05934 -1.1723368e-09 2.2524802e-11 -2.1729949e-08 1.8190414e-08 -453.05934 0 891253 -453.05934 -453.05934 1.2409358e-08 1.8800853e-08 -1.5612607e-08 3.4039828e-08 -453.05934 0 Loop time of 1.16332 on 1 procs for 1236 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 = -453.059309769 -453.059336225 -453.059336225 Force two-norm initial, final = 0.123028 4.55327e-11 Force max component initial, final = 0.105084 3.61655e-11 Final line search alpha, max atom move = 1 3.61655e-11 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0015 | 1.0015 | 1.0015 | 0.0 | 86.09 Neigh | 0.011642 | 0.011642 | 0.011642 | 0.0 | 1.00 Comm | 0.044733 | 0.044733 | 0.044733 | 0.0 | 3.85 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.10 Other | | 0.1041 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891253 -453.05311 -453.05311 -294.78278 -579.37602 -118.05645 -186.91587 -453.05311 0 891300 -453.05359 -453.05359 -4.4921383 -5.4643057 -5.6883949 -2.3237142 -453.05359 0 891400 -453.0536 -453.0536 3.0492491 3.552944 2.2881707 3.3066327 -453.0536 0 891500 -453.05361 -453.05361 -9.130927 -11.55549 -6.007633 -9.8296579 -453.05361 0 891600 -453.05361 -453.05361 -0.0055660387 0.010181993 -0.016843627 -0.010036482 -453.05361 0 891700 -453.05361 -453.05361 0.038578392 0.0685988 -0.0062397887 0.053376164 -453.05361 0 891800 -453.05361 -453.05361 0.029860673 0.043838389 -0.013286374 0.059030005 -453.05361 0 891834 -453.05361 -453.05361 0.050884226 0.031103841 0.10960819 0.011940649 -453.05361 0 Loop time of 0.499798 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.053114449 -453.053606197 -453.053606197 Force two-norm initial, final = 0.66413 0.000122964 Force max component initial, final = 0.615578 0.000116418 Final line search alpha, max atom move = 1 0.000116418 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36447 | 0.36447 | 0.36447 | 0.0 | 72.92 Neigh | 0.072428 | 0.072428 | 0.072428 | 0.0 | 14.49 Comm | 0.018679 | 0.018679 | 0.018679 | 0.0 | 3.74 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.12 Other | | 0.04352 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 168 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891834 -453.05289 -453.05289 -214.23888 -327.47516 -150.89751 -164.34397 -453.05289 0 891900 -453.05336 -453.05336 -2.8670139 -1.4941305 -0.73195923 -6.3749519 -453.05336 0 892000 -453.05337 -453.05337 -0.32994697 -1.2931585 -0.98764176 1.2909594 -453.05337 0 892100 -453.05337 -453.05337 -0.29855042 0.083121606 -0.64605803 -0.33271483 -453.05337 0 892200 -453.05337 -453.05337 -0.044558656 -0.057512892 -0.047688413 -0.028474663 -453.05337 0 892273 -453.05337 -453.05337 0.012869869 0.017568803 0.011321103 0.0097197007 -453.05337 0 Loop time of 0.617276 on 1 procs for 439 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 = -453.052892237 -453.053369187 -453.053369187 Force two-norm initial, final = 0.430507 4.93022e-05 Force max component initial, final = 0.347884 1.86653e-05 Final line search alpha, max atom move = 1 1.86653e-05 Iterations, force evaluations = 439 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48433 | 0.48433 | 0.48433 | 0.0 | 78.46 Neigh | 0.085032 | 0.085032 | 0.085032 | 0.0 | 13.78 Comm | 0.014152 | 0.014152 | 0.014152 | 0.0 | 2.29 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.08 Other | | 0.03321 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 142 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892273 -453.06493 -453.06493 -276.65206 -446.34439 -197.91536 -185.69642 -453.06493 0 892300 -453.06568 -453.06568 32.519756 31.887507 36.105407 29.566353 -453.06568 0 892400 -453.0657 -453.0657 10.966083 17.130766 9.4323967 6.3350857 -453.0657 0 892500 -453.06571 -453.06571 0.2046407 -0.27533582 -0.22913664 1.1183946 -453.06571 0 892600 -453.06571 -453.06571 0.20417682 0.12305554 0.26983596 0.21963896 -453.06571 0 892700 -453.06571 -453.06571 -0.41988442 -0.59116362 -0.055846178 -0.61264345 -453.06571 0 892800 -453.06571 -453.06571 -0.014441231 -0.020034808 -0.0087221455 -0.01456674 -453.06571 0 892803 -453.06571 -453.06571 0.038968729 0.016318569 0.11866377 -0.018076149 -453.06571 0 Loop time of 0.480152 on 1 procs for 530 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 = -453.064933471 -453.065709702 -453.065709702 Force two-norm initial, final = 0.567295 0.000129924 Force max component initial, final = 0.474105 0.000126015 Final line search alpha, max atom move = 1 0.000126015 Iterations, force evaluations = 530 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34615 | 0.34615 | 0.34615 | 0.0 | 72.09 Neigh | 0.05282 | 0.05282 | 0.05282 | 0.0 | 11.00 Comm | 0.031338 | 0.031338 | 0.031338 | 0.0 | 6.53 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.10 Other | | 0.04927 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 142 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892803 -453.08329 -453.08329 -74.354103 -86.311309 -156.85563 20.104628 -453.08329 0 892900 -453.08369 -453.08369 -0.13888076 -0.24764079 -0.23489437 0.065892882 -453.08369 0 893000 -453.08369 -453.08369 -0.33548904 -0.36370946 -0.34974627 -0.29301139 -453.08369 0 893100 -453.08369 -453.08369 0.084979497 0.12332777 0.046571648 0.085039076 -453.08369 0 893200 -453.08369 -453.08369 0.016717559 -0.060987321 0.042267607 0.06887239 -453.08369 0 893300 -453.08369 -453.08369 0.00032444169 -0.00045855538 0.0026378056 -0.0012059252 -453.08369 0 893400 -453.08369 -453.08369 -0.00014971523 -0.00015574539 -0.00012769043 -0.00016570987 -453.08369 0 893500 -453.08369 -453.08369 3.5954438e-06 -8.0728563e-06 5.1313475e-06 1.372784e-05 -453.08369 0 893600 -453.08369 -453.08369 -1.5759051e-08 8.0609626e-09 -6.5443293e-08 1.0105178e-08 -453.08369 0 893679 -453.08369 -453.08369 4.619849e-09 2.3838363e-09 5.9353223e-09 5.5403886e-09 -453.08369 0 Loop time of 0.783224 on 1 procs for 876 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 = -453.08329427 -453.083693952 -453.083693952 Force two-norm initial, final = 0.213588 1.00591e-11 Force max component initial, final = 0.166586 6.30371e-12 Final line search alpha, max atom move = 1 6.30371e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65201 | 0.65201 | 0.65201 | 0.0 | 83.25 Neigh | 0.023506 | 0.023506 | 0.023506 | 0.0 | 3.00 Comm | 0.022442 | 0.022442 | 0.022442 | 0.0 | 2.87 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.11 Other | | 0.08426 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 60 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 : 893679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893679 -453.1033 -453.1033 235.72325 165.52165 -98.425643 640.07375 -453.1033 0 893700 -453.10427 -453.10427 37.603549 -14.741889 -39.939334 167.49187 -453.10427 0 893800 -453.10476 -453.10476 -7.425658 -7.6531628 -11.890747 -2.7330636 -453.10476 0 893900 -453.10477 -453.10477 -0.75210835 -0.8677157 -0.91619353 -0.47241581 -453.10477 0 894000 -453.10477 -453.10477 0.3185611 -0.35158254 -0.3227458 1.6300116 -453.10477 0 894100 -453.10477 -453.10477 1.6508792 -0.70371156 1.7997745 3.8565747 -453.10477 0 894200 -453.10477 -453.10477 0.013028992 -0.00076897713 0.0060818707 0.033774082 -453.10477 0 894300 -453.10477 -453.10477 0.095903324 0.16454579 -0.015919889 0.13908407 -453.10477 0 894400 -453.10477 -453.10477 -0.0021654484 -0.0031495863 0.0050798566 -0.0084266154 -453.10477 0 894500 -453.10477 -453.10477 -0.0049264173 -0.0050071867 -0.0033193963 -0.0064526689 -453.10477 0 894600 -453.10477 -453.10477 -0.0013677218 -0.0020988329 -0.0011562399 -0.00084809277 -453.10477 0 894700 -453.10477 -453.10477 -0.0013855275 -0.00056026042 -0.0032524781 -0.00034384401 -453.10477 0 894800 -453.10477 -453.10477 -0.00052302822 1.9891093e-05 -0.00070964338 -0.00087933237 -453.10477 0 894900 -453.10477 -453.10477 -5.7311547e-05 3.9603204e-05 -0.00033914407 0.00012760622 -453.10477 0 895000 -453.10477 -453.10477 -0.00043751578 -0.00035015663 -0.00050065251 -0.00046173821 -453.10477 0 895053 -453.10477 -453.10477 0.00094283304 0.00083389608 0.0012258324 0.00076877067 -453.10477 0 Loop time of 1.10599 on 1 procs for 1374 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.103298623 -453.104773636 -453.104773636 Force two-norm initial, final = 0.715613 1.85438e-06 Force max component initial, final = 0.67975 1.30246e-06 Final line search alpha, max atom move = 1 1.30246e-06 Iterations, force evaluations = 1374 2748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88887 | 0.88887 | 0.88887 | 0.0 | 80.37 Neigh | 0.07708 | 0.07708 | 0.07708 | 0.0 | 6.97 Comm | 0.036804 | 0.036804 | 0.036804 | 0.0 | 3.33 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.12 Other | | 0.1017 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 206 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895053 -453.12471 -453.12471 -419.33874 -166.714 -243.1017 -848.20051 -453.12471 0 895100 -453.12766 -453.12766 -18.199374 -6.9741471 -9.8244417 -37.799534 -453.12766 0 895200 -453.1281 -453.1281 -102.01085 -121.51799 -80.682122 -103.83244 -453.1281 0 895300 -453.12815 -453.12815 -1.4628703 5.0090449 6.6526545 -16.05031 -453.12815 0 895400 -453.12815 -453.12815 -2.4326337 -0.47895624 0.12791102 -6.946856 -453.12815 0 895500 -453.12815 -453.12815 -7.2696471 -4.7408927 -3.7436251 -13.324424 -453.12815 0 895600 -453.12815 -453.12815 12.227703 0.97218726 22.001764 13.709158 -453.12815 0 895700 -453.12816 -453.12816 -0.59057397 -0.34117646 -0.57119187 -0.85935357 -453.12816 0 895800 -453.12816 -453.12816 -7.5871453 -4.3492035 -1.951039 -16.461193 -453.12816 0 895900 -453.12816 -453.12816 0.061164359 0.76623568 -3.9112622 3.3285196 -453.12816 0 896000 -453.12816 -453.12816 -0.12607496 0.057461512 -0.2324317 -0.2032547 -453.12816 0 896026 -453.12816 -453.12816 0.045462565 0.014446562 0.089078039 0.032863096 -453.12816 0 Loop time of 0.92569 on 1 procs for 973 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 = -453.124709258 -453.128159572 -453.128159572 Force two-norm initial, final = 0.965005 0.000166271 Force max component initial, final = 0.900933 9.45727e-05 Final line search alpha, max atom move = 1 9.45727e-05 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63617 | 0.63617 | 0.63617 | 0.0 | 68.72 Neigh | 0.17281 | 0.17281 | 0.17281 | 0.0 | 18.67 Comm | 0.035079 | 0.035079 | 0.035079 | 0.0 | 3.79 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.10 Other | | 0.08057 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 413 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896026 -453.15252 -453.15252 -299.33028 -34.264087 -211.34083 -652.38594 -453.15252 0 896100 -453.15403 -453.15403 19.6745 25.802936 18.48067 14.739895 -453.15403 0 896200 -453.15412 -453.15412 3.0372399 0.11981672 -6.2543986 15.246302 -453.15412 0 896300 -453.15413 -453.15413 4.4026754 5.3032493 9.0385198 -1.1337428 -453.15413 0 896400 -453.15413 -453.15413 1.0368083 7.6622963 3.8864719 -8.4383434 -453.15413 0 896500 -453.15413 -453.15413 0.4324731 0.27014254 0.69337354 0.33390322 -453.15413 0 896600 -453.15413 -453.15413 -0.14113244 -0.18336136 -0.12979707 -0.1102389 -453.15413 0 896700 -453.15413 -453.15413 -0.03915126 -0.0097806808 -0.05724886 -0.05042424 -453.15413 0 896800 -453.15413 -453.15413 -0.015204979 0.013540822 -0.041389976 -0.017765783 -453.15413 0 896900 -453.15413 -453.15413 -0.0099478774 -0.0042197231 -0.0013464839 -0.024277425 -453.15413 0 896906 -453.15413 -453.15413 -0.0068766149 -0.0044213374 0.0048168644 -0.021025372 -453.15413 0 Loop time of 0.83195 on 1 procs for 880 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 = -453.152521452 -453.154134804 -453.154134804 Force two-norm initial, final = 0.737547 2.35796e-05 Force max component initial, final = 0.692748 2.23314e-05 Final line search alpha, max atom move = 1 2.23314e-05 Iterations, force evaluations = 880 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61441 | 0.61441 | 0.61441 | 0.0 | 73.85 Neigh | 0.098542 | 0.098542 | 0.098542 | 0.0 | 11.84 Comm | 0.039883 | 0.039883 | 0.039883 | 0.0 | 4.79 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.10 Other | | 0.07813 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 270 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896906 -453.1687 -453.1687 46.173913 225.00992 -134.81828 48.330103 -453.1687 0 897000 -453.16885 -453.16885 8.1932153 11.346447 12.320795 0.91240382 -453.16885 0 897100 -453.16886 -453.16886 7.1360557 2.600383 10.937918 7.8698665 -453.16886 0 897200 -453.16889 -453.16889 7.0037637 5.3966466 13.522418 2.0922265 -453.16889 0 897300 -453.16889 -453.16889 -1.3409215 -1.3685285 -0.95607223 -1.6981639 -453.16889 0 897400 -453.16889 -453.16889 0.27513347 0.43489236 1.0451759 -0.65466783 -453.16889 0 897500 -453.16889 -453.16889 -0.25214024 -0.30809459 -0.21783802 -0.23048813 -453.16889 0 897600 -453.16889 -453.16889 0.29860542 0.32129635 0.16936059 0.40515933 -453.16889 0 897700 -453.16889 -453.16889 0.083397339 0.084771757 0.095191701 0.070228558 -453.16889 0 897800 -453.16889 -453.16889 0.35222278 0.39101506 0.26795224 0.39770104 -453.16889 0 897900 -453.16889 -453.16889 -0.21220758 -0.24595742 -0.11339938 -0.27726596 -453.16889 0 897956 -453.16889 -453.16889 -0.030065789 -0.0049854258 -0.035331472 -0.04988047 -453.16889 0 Loop time of 0.846637 on 1 procs for 1050 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 = -453.1686979 -453.168890293 -453.168890293 Force two-norm initial, final = 0.284603 6.85767e-05 Force max component initial, final = 0.238888 5.2953e-05 Final line search alpha, max atom move = 1 5.2953e-05 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65519 | 0.65519 | 0.65519 | 0.0 | 77.39 Neigh | 0.081715 | 0.081715 | 0.081715 | 0.0 | 9.65 Comm | 0.029685 | 0.029685 | 0.029685 | 0.0 | 3.51 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.12 Other | | 0.07882 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 214 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897956 -453.17221 -453.17221 176.61688 353.44733 -107.28865 283.69194 -453.17221 0 898000 -453.17291 -453.17291 -50.981257 -62.124422 -65.103071 -25.716279 -453.17291 0 898100 -453.17327 -453.17327 -28.832708 -39.7659 -43.470983 -3.2612422 -453.17327 0 898200 -453.1733 -453.1733 -5.9099765 7.2404751 -7.988526 -16.981879 -453.1733 0 898300 -453.17332 -453.17332 -5.8063792 -4.679299 -4.6687777 -8.071061 -453.17332 0 898400 -453.17332 -453.17332 -3.0345331 -1.7356377 -1.2312268 -6.1367347 -453.17332 0 898500 -453.17333 -453.17333 -3.0340506 -3.6825554 -3.9146743 -1.504922 -453.17333 0 898600 -453.17333 -453.17333 -2.0106877 -1.1808262 -2.9837321 -1.8675049 -453.17333 0 898700 -453.17333 -453.17333 -0.20077038 -0.14772646 -0.24879057 -0.2057941 -453.17333 0 898800 -453.17333 -453.17333 -0.05229064 -0.021065753 -0.030901766 -0.1049044 -453.17333 0 898900 -453.17333 -453.17333 -0.00015076473 -0.0043461377 0.0033313409 0.00056250259 -453.17333 0 899000 -453.17333 -453.17333 0.0001565831 0.00040758003 0.00058528261 -0.00052311334 -453.17333 0 899100 -453.17333 -453.17333 -5.3968116e-08 -7.5520191e-07 4.5905109e-07 1.3424647e-07 -453.17333 0 899200 -453.17333 -453.17333 -1.8410235e-07 -2.611886e-07 -8.4990749e-08 -2.061277e-07 -453.17333 0 899278 -453.17333 -453.17333 -5.6932038e-08 -7.2688875e-08 -1.8796428e-08 -7.9310812e-08 -453.17333 0 Loop time of 1.13606 on 1 procs for 1322 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 = -453.172212537 -453.173326267 -453.173326267 Force two-norm initial, final = 0.497016 1.69762e-10 Force max component initial, final = 0.375279 8.41926e-11 Final line search alpha, max atom move = 1 8.41926e-11 Iterations, force evaluations = 1322 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83211 | 0.83211 | 0.83211 | 0.0 | 73.25 Neigh | 0.15964 | 0.15964 | 0.15964 | 0.0 | 14.05 Comm | 0.042686 | 0.042686 | 0.042686 | 0.0 | 3.76 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.11 Other | | 0.1001 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 416 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899278 -453.16597 -453.16597 -245.86171 60.215792 -123.45036 -674.35058 -453.16597 0 899300 -453.16687 -453.16687 33.841345 169.06144 2.9127759 -70.450181 -453.16687 0 899400 -453.16726 -453.16726 -6.8972961 5.6393071 12.334141 -38.665336 -453.16726 0 899500 -453.16732 -453.16732 -2.3179154 -3.415656 -3.9055327 0.36744247 -453.16732 0 899600 -453.16733 -453.16733 11.807535 6.497265 7.0654082 21.859932 -453.16733 0 899700 -453.16733 -453.16733 0.79061118 0.80339486 0.67598619 0.89245251 -453.16733 0 899800 -453.16733 -453.16733 -0.76721062 -0.91275383 -1.120971 -0.26790702 -453.16733 0 899900 -453.16733 -453.16733 0.082327374 0.32178928 -0.083413484 0.0086063282 -453.16733 0 900000 -453.16733 -453.16733 0.025058371 -0.018515831 0.11184855 -0.018157604 -453.16733 0 900100 -453.16733 -453.16733 0.022525599 -0.015507412 0.060336476 0.022747733 -453.16733 0 900200 -453.16733 -453.16733 0.0020746933 0.00074239356 0.0024982987 0.0029833877 -453.16733 0 900300 -453.16733 -453.16733 0.0031399127 0.0074807858 -0.0017630274 0.0037019797 -453.16733 0 900400 -453.16733 -453.16733 4.7941429e-07 8.6458391e-08 9.4441852e-07 4.0736594e-07 -453.16733 0 900500 -453.16733 -453.16733 -4.6764531e-08 -4.3024056e-08 -1.2206149e-07 2.4791954e-08 -453.16733 0 900516 -453.16733 -453.16733 1.02039e-08 8.8804039e-08 -4.9570002e-08 -8.6223374e-09 -453.16733 0 Loop time of 1.07291 on 1 procs for 1238 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 = -453.165970371 -453.167327771 -453.167327771 Force two-norm initial, final = 0.735448 1.81059e-10 Force max component initial, final = 0.716158 9.42686e-11 Final line search alpha, max atom move = 1 9.42686e-11 Iterations, force evaluations = 1238 2515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80089 | 0.80089 | 0.80089 | 0.0 | 74.65 Neigh | 0.13045 | 0.13045 | 0.13045 | 0.0 | 12.16 Comm | 0.039491 | 0.039491 | 0.039491 | 0.0 | 3.68 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.0013266 | 0.0013266 | 0.0013266 | 0.0 | 0.12 Other | | 0.1005 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 328 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900516 -453.13876 -453.13876 90.772098 225.87942 9.3006124 37.136261 -453.13876 0 900600 -453.13948 -453.13948 2.5189476 1.9809057 1.7315752 3.844362 -453.13948 0 900700 -453.13949 -453.13949 -6.0381526 -5.2151696 -7.806341 -5.0929472 -453.13949 0 900800 -453.1395 -453.1395 0.73942268 1.2773513 0.58234783 0.35856895 -453.1395 0 900900 -453.1395 -453.1395 -0.51920292 -2.1995013 1.9911984 -1.3493058 -453.1395 0 901000 -453.1395 -453.1395 -0.9496519 -1.0533949 -0.64828279 -1.147278 -453.1395 0 901100 -453.1395 -453.1395 -0.1109103 -0.34839338 -0.18403541 0.19969787 -453.1395 0 901186 -453.1395 -453.1395 0.046666168 0.063311292 0.045005141 0.03168207 -453.1395 0 Loop time of 0.571243 on 1 procs for 670 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 = -453.138758518 -453.139498058 -453.139498058 Force two-norm initial, final = 0.272204 9.20138e-05 Force max component initial, final = 0.239847 6.72204e-05 Final line search alpha, max atom move = 1 6.72204e-05 Iterations, force evaluations = 670 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44626 | 0.44626 | 0.44626 | 0.0 | 78.12 Neigh | 0.055597 | 0.055597 | 0.055597 | 0.0 | 9.73 Comm | 0.019393 | 0.019393 | 0.019393 | 0.0 | 3.39 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.11 Other | | 0.04924 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901186 -453.08797 -453.08797 326.48594 342.29309 169.80494 467.35979 -453.08797 0 901200 -453.0899 -453.0899 -219.11108 -80.778254 -118.56061 -457.99438 -453.0899 0 901300 -453.09013 -453.09013 2.5984028 -8.9570874 -13.465861 30.218157 -453.09013 0 901400 -453.09015 -453.09015 0.99196523 -0.88109972 -1.6230647 5.4800601 -453.09015 0 901500 -453.09015 -453.09015 -2.2157058 -2.2988753 -1.5552677 -2.7929743 -453.09015 0 901600 -453.09015 -453.09015 3.43674 4.4189536 3.1845658 2.7067006 -453.09015 0 901700 -453.09015 -453.09015 1.5650114 -0.20113859 2.919067 1.9771056 -453.09015 0 901800 -453.09015 -453.09015 -0.18539787 -0.18035841 -0.0014025221 -0.37443267 -453.09015 0 901900 -453.09015 -453.09015 -0.049540285 -0.086138216 -0.0039291807 -0.058553458 -453.09015 0 902000 -453.09015 -453.09015 -0.0017155332 0.0078555523 -0.0043038127 -0.0086983391 -453.09015 0 902100 -453.09015 -453.09015 -0.00019884505 -0.00010111914 -0.00018096098 -0.00031445504 -453.09015 0 902197 -453.09015 -453.09015 6.108962e-06 4.4528464e-06 -8.5632052e-06 2.2437245e-05 -453.09015 0 Loop time of 0.939341 on 1 procs for 1011 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 = -453.087972316 -453.090154924 -453.090154924 Force two-norm initial, final = 0.670576 2.60101e-08 Force max component initial, final = 0.496284 2.38261e-08 Final line search alpha, max atom move = 1 2.38261e-08 Iterations, force evaluations = 1011 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71105 | 0.71105 | 0.71105 | 0.0 | 75.70 Neigh | 0.10166 | 0.10166 | 0.10166 | 0.0 | 10.82 Comm | 0.031309 | 0.031309 | 0.031309 | 0.0 | 3.33 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.10 Other | | 0.09418 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 270 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902197 -453.02502 -453.02502 470.92679 395.66113 293.53217 723.58708 -453.02502 0 902200 -453.02522 -453.02522 219.14935 288.47271 356.80905 12.166307 -453.02522 0 902300 -453.02877 -453.02877 15.984775 14.707192 9.8169311 23.430201 -453.02877 0 902400 -453.02882 -453.02882 -1.3926198 -0.82714276 -0.0032258947 -3.3474908 -453.02882 0 902500 -453.02882 -453.02882 -1.2508513 1.760972 -3.5787214 -1.9348046 -453.02882 0 902600 -453.02882 -453.02882 -0.51556901 -0.51209111 -0.47738037 -0.55723556 -453.02882 0 902700 -453.02882 -453.02882 -1.8482814 -3.6021626 -0.6579258 -1.2847558 -453.02882 0 902800 -453.02882 -453.02882 0.052520538 0.036084084 0.025747467 0.095730062 -453.02882 0 902900 -453.02882 -453.02882 0.0015983506 0.0020666373 0.0012700668 0.0014583476 -453.02882 0 902972 -453.02882 -453.02882 -1.1309029e-05 0.000287558 -0.00046457338 0.0001430883 -453.02882 0 Loop time of 0.608834 on 1 procs for 775 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 = -453.025020791 -453.028820059 -453.028820059 Force two-norm initial, final = 0.963188 6.17232e-07 Force max component initial, final = 0.768507 4.93533e-07 Final line search alpha, max atom move = 1 4.93533e-07 Iterations, force evaluations = 775 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46747 | 0.46747 | 0.46747 | 0.0 | 76.78 Neigh | 0.062184 | 0.062184 | 0.062184 | 0.0 | 10.21 Comm | 0.022082 | 0.022082 | 0.022082 | 0.0 | 3.63 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.12 Other | | 0.05623 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 160 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902972 -452.94757 -452.94757 364.77237 118.7552 191.36689 784.19501 -452.94757 0 903000 -452.95124 -452.95124 -27.978167 -188.58752 83.899666 20.753356 -452.95124 0 903100 -452.95157 -452.95157 6.0614089 10.632261 -30.885903 38.437869 -452.95157 0 903200 -452.95162 -452.95162 0.87261203 -3.7255952 -1.599024 7.9424553 -452.95162 0 903300 -452.95164 -452.95164 -0.50694459 -1.079607 3.2190723 -3.6602991 -452.95164 0 903400 -452.95164 -452.95164 -0.75768758 -0.60867097 -1.0074945 -0.65689724 -452.95164 0 903500 -452.95164 -452.95164 1.4196134 2.9284993 1.306771 0.023569826 -452.95164 0 903600 -452.95164 -452.95164 -0.64359616 -1.1401468 0.0022203312 -0.79286206 -452.95164 0 903700 -452.95164 -452.95164 -0.035659867 -0.020962127 -0.04228061 -0.043736863 -452.95164 0 903766 -452.95164 -452.95164 -0.0012763497 6.6215592e-05 0.0029875325 -0.0068827972 -452.95164 0 Loop time of 0.667189 on 1 procs for 794 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 = -452.947574755 -452.95164401 -452.95164401 Force two-norm initial, final = 0.902297 8.37823e-06 Force max component initial, final = 0.833087 7.31035e-06 Final line search alpha, max atom move = 1 7.31035e-06 Iterations, force evaluations = 794 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47998 | 0.47998 | 0.47998 | 0.0 | 71.94 Neigh | 0.1032 | 0.1032 | 0.1032 | 0.0 | 15.47 Comm | 0.025372 | 0.025372 | 0.025372 | 0.0 | 3.80 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.11 Other | | 0.05771 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 274 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903766 -452.86052 -452.86052 436.31095 114.01581 271.13071 923.78634 -452.86052 0 903800 -452.86545 -452.86545 250.81729 327.38397 315.01919 110.04871 -452.86545 0 903900 -452.86605 -452.86605 -1.0797981 12.876004 17.705534 -33.820932 -452.86605 0 904000 -452.86607 -452.86607 -17.369592 -19.573952 -13.259367 -19.275457 -452.86607 0 904100 -452.86608 -452.86608 3.662305 11.56618 3.8917904 -4.471055 -452.86608 0 904200 -452.86608 -452.86608 5.4659247 8.7283705 4.4361246 3.2332791 -452.86608 0 904300 -452.86609 -452.86609 -2.5216467 -2.870689 -2.8508166 -1.8434343 -452.86609 0 904400 -452.86609 -452.86609 -0.2304908 -0.16463376 0.32290636 -0.84974499 -452.86609 0 904500 -452.86609 -452.86609 1.0374246 0.49335756 -0.22503468 2.8439508 -452.86609 0 904600 -452.86609 -452.86609 -0.030634219 0.20094899 -0.086110797 -0.20674085 -452.86609 0 904700 -452.86609 -452.86609 0.21083177 0.31722519 0.19856716 0.11670295 -452.86609 0 904716 -452.86609 -452.86609 0.05254397 0.039463638 0.065171461 0.052996812 -452.86609 0 Loop time of 0.812037 on 1 procs for 950 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 = -452.860520717 -452.866092032 -452.866092032 Force two-norm initial, final = 1.06545 0.000103612 Force max component initial, final = 0.981598 6.92671e-05 Final line search alpha, max atom move = 1 6.92671e-05 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56516 | 0.56516 | 0.56516 | 0.0 | 69.60 Neigh | 0.14741 | 0.14741 | 0.14741 | 0.0 | 18.15 Comm | 0.03127 | 0.03127 | 0.03127 | 0.0 | 3.85 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.10 Other | | 0.06718 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 405 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904716 -452.77771 -452.77771 642.67981 287.8572 471.78743 1168.3948 -452.77771 0 904800 -452.78534 -452.78534 -81.503026 15.38324 -61.410791 -198.48153 -452.78534 0 904900 -452.78545 -452.78545 -24.211481 -13.106685 -30.32802 -29.199737 -452.78545 0 905000 -452.78547 -452.78547 -1.0196678 -3.7644269 -5.9150794 6.6205028 -452.78547 0 905100 -452.78548 -452.78548 1.2932506 1.657195 1.7226109 0.49994585 -452.78548 0 905200 -452.78548 -452.78548 0.54400305 0.28608431 -4.8728939 6.2188187 -452.78548 0 905300 -452.78548 -452.78548 -0.083505293 0.091865907 -0.039142776 -0.30323901 -452.78548 0 905400 -452.78548 -452.78548 0.0049339393 -0.074446194 0.013328118 0.075919894 -452.78548 0 905449 -452.78548 -452.78548 -0.0043259196 -0.0062862468 -0.0035699374 -0.0031215747 -452.78548 0 Loop time of 0.603211 on 1 procs for 733 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 = -452.777711435 -452.78548423 -452.78548423 Force two-norm initial, final = 1.4071 2.02076e-05 Force max component initial, final = 1.24192 6.68619e-06 Final line search alpha, max atom move = 1 6.68619e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43547 | 0.43547 | 0.43547 | 0.0 | 72.19 Neigh | 0.09159 | 0.09159 | 0.09159 | 0.0 | 15.18 Comm | 0.022743 | 0.022743 | 0.022743 | 0.0 | 3.77 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.10 Other | | 0.05264 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 248 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905449 -452.7688 -452.7688 190.94951 243.1145 -134.70691 464.44093 -452.7688 0 905500 -452.76996 -452.76996 12.960581 5.7838825 16.552665 16.545195 -452.76996 0 905600 -452.77025 -452.77025 37.385531 47.455633 46.007855 18.693105 -452.77025 0 905700 -452.77031 -452.77031 -13.626831 -4.7886932 -5.0068934 -31.084905 -452.77031 0 905800 -452.77033 -452.77033 0.5130068 -0.46597827 -0.49205383 2.4970525 -452.77033 0 905900 -452.77034 -452.77034 4.347373 5.8526929 9.2968442 -2.107418 -452.77034 0 906000 -452.77035 -452.77035 -0.22189767 -0.24145873 -0.25858837 -0.16564592 -452.77035 0 906100 -452.77035 -452.77035 -0.15695248 -0.19267281 -0.0025008271 -0.27568379 -452.77035 0 906200 -452.77035 -452.77035 -0.11978064 0.005631839 -0.21970573 -0.14526804 -452.77035 0 906300 -452.77035 -452.77035 -0.022865033 -0.03766122 -0.0064603195 -0.024473558 -452.77035 0 906400 -452.77035 -452.77035 -0.0069193523 0.010153409 -0.021316939 -0.0095945269 -452.77035 0 906500 -452.77035 -452.77035 -0.00064336866 -0.0017840464 0.00082303532 -0.00096909495 -452.77035 0 906600 -452.77035 -452.77035 4.0571198e-08 -8.1206475e-06 9.4833587e-06 -1.2409976e-06 -452.77035 0 906700 -452.77035 -452.77035 -1.4100361e-07 -6.3319869e-07 1.7761531e-08 1.9242632e-07 -452.77035 0 906765 -452.77035 -452.77035 2.0966031e-08 7.1497835e-08 -4.5378577e-08 3.6778837e-08 -452.77035 0 Loop time of 1.05263 on 1 procs for 1316 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 = -452.76879617 -452.770349819 -452.770349819 Force two-norm initial, final = 0.580974 1.01433e-10 Force max component initial, final = 0.493873 7.604e-11 Final line search alpha, max atom move = 1 7.604e-11 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78306 | 0.78306 | 0.78306 | 0.0 | 74.39 Neigh | 0.13768 | 0.13768 | 0.13768 | 0.0 | 13.08 Comm | 0.038587 | 0.038587 | 0.038587 | 0.0 | 3.67 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.11 Other | | 0.09193 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 369 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906765 -452.70029 -452.70029 238.95615 27.374901 226.38371 463.10983 -452.70029 0 906800 -452.70261 -452.70261 -41.367564 -39.913843 -34.507198 -49.681649 -452.70261 0 906900 -452.70271 -452.70271 16.983328 9.3534686 18.261686 23.334829 -452.70271 0 907000 -452.70272 -452.70272 0.076115018 -1.0266977 -0.39045153 1.6454943 -452.70272 0 907100 -452.70272 -452.70272 -0.69077861 -0.54694618 -0.54142829 -0.98396136 -452.70272 0 907200 -452.70272 -452.70272 0.34999508 0.15820764 0.68730781 0.2044698 -452.70272 0 907300 -452.70272 -452.70272 -0.80179008 -1.4777345 -0.40511124 -0.52252448 -452.70272 0 907400 -452.70272 -452.70272 -0.038450057 -0.033082728 -0.049775074 -0.032492369 -452.70272 0 907500 -452.70272 -452.70272 -0.0021605828 -0.0014461461 -0.0047590645 -0.00027653789 -452.70272 0 907600 -452.70272 -452.70272 -0.00072367911 -0.00089275771 -0.00087498395 -0.00040329566 -452.70272 0 907700 -452.70272 -452.70272 -0.00058191148 -0.00023034604 -0.0010732596 -0.00044212882 -452.70272 0 907800 -452.70272 -452.70272 -0.0005912089 -0.0010175713 -0.00032102777 -0.00043502758 -452.70272 0 907900 -452.70272 -452.70272 -1.1048974e-07 1.8873704e-06 -2.2535603e-06 3.4720648e-08 -452.70272 0 908000 -452.70272 -452.70272 -9.8984224e-08 5.7511195e-08 -3.2832987e-07 -2.6133994e-08 -452.70272 0 908005 -452.70272 -452.70272 1.4620503e-07 2.2017676e-07 3.380949e-08 1.8462884e-07 -452.70272 0 Loop time of 0.918449 on 1 procs for 1240 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 = -452.700287464 -452.702721995 -452.702721995 Force two-norm initial, final = 0.586723 3.32961e-10 Force max component initial, final = 0.492555 2.34253e-10 Final line search alpha, max atom move = 1 2.34253e-10 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73827 | 0.73827 | 0.73827 | 0.0 | 80.38 Neigh | 0.061983 | 0.061983 | 0.061983 | 0.0 | 6.75 Comm | 0.031218 | 0.031218 | 0.031218 | 0.0 | 3.40 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.03 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.12 Other | | 0.08566 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 166 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908005 -452.63723 -452.63723 429.11299 104.64109 435.81258 746.88528 -452.63723 0 908100 -452.64025 -452.64025 -35.243805 -17.692474 4.0023733 -92.041315 -452.64025 0 908200 -452.64029 -452.64029 1.4726309 1.2578232 -0.78835372 3.9484233 -452.64029 0 908300 -452.64029 -452.64029 0.26329398 -0.57850745 -0.39561253 1.7640019 -452.64029 0 908400 -452.64029 -452.64029 -0.064483849 -0.20316863 -0.12063928 0.13035636 -452.64029 0 908500 -452.64029 -452.64029 -0.028405762 0.0011929107 -0.060685974 -0.025724223 -452.64029 0 908600 -452.64029 -452.64029 -0.041821361 -0.071434868 -0.086901547 0.032872332 -452.64029 0 908700 -452.64029 -452.64029 -0.008073502 0.00082748828 -0.011805618 -0.013242376 -452.64029 0 908800 -452.64029 -452.64029 -0.00053242861 -0.00029507434 -0.00072684821 -0.00057536327 -452.64029 0 908900 -452.64029 -452.64029 -5.6991423e-07 7.6658535e-07 5.9406533e-07 -3.0703934e-06 -452.64029 0 909000 -452.64029 -452.64029 -5.7030964e-08 -1.3034145e-08 -6.7770994e-08 -9.0287752e-08 -452.64029 0 909089 -452.64029 -452.64029 7.9656507e-09 1.3580694e-08 -3.0277846e-09 1.3344042e-08 -452.64029 0 Loop time of 0.83671 on 1 procs for 1084 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 = -452.637227535 -452.640287698 -452.640287698 Force two-norm initial, final = 0.952972 2.0915e-11 Force max component initial, final = 0.794504 1.4453e-11 Final line search alpha, max atom move = 1 1.4453e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6706 | 0.6706 | 0.6706 | 0.0 | 80.15 Neigh | 0.057256 | 0.057256 | 0.057256 | 0.0 | 6.84 Comm | 0.028398 | 0.028398 | 0.028398 | 0.0 | 3.39 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.12 Other | | 0.07931 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 152 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 : 909089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909089 -452.58127 -452.58127 182.74721 20.692014 6.6255024 520.92412 -452.58127 0 909100 -452.58248 -452.58248 -206.63914 -256.29949 -4.7961412 -358.82179 -452.58248 0 909200 -452.58276 -452.58276 0.43942594 1.9410765 -6.3035944 5.6807957 -452.58276 0 909300 -452.58278 -452.58278 2.8807981 3.9933533 5.6432695 -0.9942285 -452.58278 0 909400 -452.58278 -452.58278 -0.035715595 -0.31109411 0.49277815 -0.28883082 -452.58278 0 909500 -452.58278 -452.58278 0.22735858 0.44693249 0.069736373 0.16540687 -452.58278 0 909600 -452.58278 -452.58278 0.055809541 0.06194012 0.045840472 0.059648031 -452.58278 0 909612 -452.58278 -452.58278 0.0060364414 -0.0015946735 0.063704475 -0.044000477 -452.58278 0 Loop time of 0.463378 on 1 procs for 523 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 = -452.581270888 -452.582783581 -452.582783581 Force two-norm initial, final = 0.57524 0.000101153 Force max component initial, final = 0.55427 6.77959e-05 Final line search alpha, max atom move = 1 6.77959e-05 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33182 | 0.33182 | 0.33182 | 0.0 | 71.61 Neigh | 0.074042 | 0.074042 | 0.074042 | 0.0 | 15.98 Comm | 0.017436 | 0.017436 | 0.017436 | 0.0 | 3.76 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.11 Other | | 0.03947 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 182 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909612 -452.52897 -452.52897 255.42369 77.118301 194.75511 494.39766 -452.52897 0 909700 -452.53032 -452.53032 -1.8320896 0.18768682 -3.0638033 -2.6201524 -452.53032 0 909800 -452.53033 -452.53033 -1.463115 -1.1542015 -1.9274889 -1.3076545 -452.53033 0 909900 -452.53033 -452.53033 -0.13049154 -0.22992694 -0.3409021 0.17935442 -452.53033 0 910000 -452.53033 -452.53033 -0.40620781 -0.287255 -0.59700921 -0.33435922 -452.53033 0 910100 -452.53033 -452.53033 -0.061009417 -0.0099534331 -0.10229156 -0.070783253 -452.53033 0 910200 -452.53033 -452.53033 -0.0065981879 -0.013321875 0.0032032599 -0.0096759488 -452.53033 0 910300 -452.53033 -452.53033 -0.0065958834 -0.013375386 0.0034001298 -0.0098123939 -452.53033 0 910400 -452.53033 -452.53033 -0.0046296759 -0.0044022765 -0.0056827762 -0.0038039749 -452.53033 0 910500 -452.53033 -452.53033 -3.8138766e-06 -1.9215937e-05 -1.2215985e-06 8.9959054e-06 -452.53033 0 910600 -452.53033 -452.53033 -2.5405868e-06 -2.4734136e-06 -2.3235185e-07 -4.9159949e-06 -452.53033 0 910700 -452.53033 -452.53033 9.408051e-08 3.7636917e-07 -1.4007177e-07 4.5944127e-08 -452.53033 0 910800 -452.53033 -452.53033 1.5851537e-08 3.9430964e-08 1.9661343e-08 -1.1537695e-08 -452.53033 0 910900 -452.53033 -452.53033 -4.2461998e-09 -9.2355099e-09 -4.1073125e-09 6.0422301e-10 -452.53033 0 910979 -452.53033 -452.53033 -1.3993413e-08 -2.342879e-08 -1.7226858e-08 -1.3245922e-09 -452.53033 0 Loop time of 1.05763 on 1 procs for 1367 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 = -452.528973361 -452.53033052 -452.53033052 Force two-norm initial, final = 0.589168 3.18222e-11 Force max component initial, final = 0.526108 2.49373e-11 Final line search alpha, max atom move = 1 2.49373e-11 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86806 | 0.86806 | 0.86806 | 0.0 | 82.08 Neigh | 0.047076 | 0.047076 | 0.047076 | 0.0 | 4.45 Comm | 0.033501 | 0.033501 | 0.033501 | 0.0 | 3.17 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.12 Other | | 0.1075 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 114 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 : 910979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910979 -452.4862 -452.4862 -63.564205 -126.73572 -266.17032 202.21343 -452.4862 0 911000 -452.48643 -452.48643 -24.307547 -9.6088225 -23.857604 -39.456216 -452.48643 0 911100 -452.48645 -452.48645 -4.617221 -3.815329 -2.4718397 -7.5644945 -452.48645 0 911200 -452.48645 -452.48645 -2.0624791 -3.6072967 -2.6140543 0.033913652 -452.48645 0 911300 -452.48645 -452.48645 -0.21581187 -0.25157214 -0.22472248 -0.17114098 -452.48645 0 911400 -452.48645 -452.48645 -0.024733875 -0.030469191 -0.06568941 0.021956974 -452.48645 0 911500 -452.48645 -452.48645 -0.0034518348 -0.0013988323 -0.0011552092 -0.0078014629 -452.48645 0 911600 -452.48645 -452.48645 -0.0087024328 -0.0087597105 0.01383117 -0.031178758 -452.48645 0 911679 -452.48645 -452.48645 0.0024005866 0.0050773667 0.002805045 -0.00068065183 -452.48645 0 Loop time of 0.645087 on 1 procs for 700 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 = -452.486198182 -452.486448712 -452.486448712 Force two-norm initial, final = 0.384639 8.61332e-06 Force max component initial, final = 0.283284 5.4039e-06 Final line search alpha, max atom move = 1 5.4039e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50666 | 0.50666 | 0.50666 | 0.0 | 78.54 Neigh | 0.042968 | 0.042968 | 0.042968 | 0.0 | 6.66 Comm | 0.019399 | 0.019399 | 0.019399 | 0.0 | 3.01 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.11 Other | | 0.07518 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 105 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 : 911679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911679 -452.45584 -452.45584 41.345599 75.538474 -142.85481 191.35313 -452.45584 0 911700 -452.45604 -452.45604 8.6409715 9.159314 0.43728157 16.326319 -452.45604 0 911800 -452.45606 -452.45606 0.9895654 0.82748959 1.6478676 0.493339 -452.45606 0 911900 -452.45606 -452.45606 -0.15173439 -0.39272798 -0.30464143 0.24216623 -452.45606 0 912000 -452.45606 -452.45606 -0.033305658 -0.026087103 -0.022153476 -0.051676394 -452.45606 0 912100 -452.45606 -452.45606 -0.0074467563 -0.0099113834 -0.0045331082 -0.0078957774 -452.45606 0 912128 -452.45606 -452.45606 -3.6718621e-05 0.00015129032 0.00072366222 -0.0009851084 -452.45606 0 Loop time of 0.38974 on 1 procs for 449 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 = -452.455844728 -452.456060226 -452.456060226 Force two-norm initial, final = 0.272046 1.40048e-06 Force max component initial, final = 0.203653 1.04835e-06 Final line search alpha, max atom move = 1 1.04835e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32067 | 0.32067 | 0.32067 | 0.0 | 82.28 Neigh | 0.022438 | 0.022438 | 0.022438 | 0.0 | 5.76 Comm | 0.012053 | 0.012053 | 0.012053 | 0.0 | 3.09 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.11 Other | | 0.03405 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 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 : 912128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912128 -452.44386 -452.44386 282.10287 620.82411 -44.117117 269.60163 -452.44386 0 912200 -452.44436 -452.44436 3.2447138 4.0280825 4.1556469 1.5504121 -452.44436 0 912300 -452.44438 -452.44438 -2.2956649 -2.7920533 -0.86329345 -3.231648 -452.44438 0 912400 -452.44438 -452.44438 -3.7738812 -1.0613363 -7.071422 -3.1888853 -452.44438 0 912500 -452.44438 -452.44438 0.11005117 0.18854 0.38874609 -0.24713258 -452.44438 0 912600 -452.44438 -452.44438 0.056122277 0.068347229 0.10753106 -0.0075114592 -452.44438 0 912700 -452.44438 -452.44438 -0.000710599 -0.0029795798 -0.0035667722 0.004414555 -452.44438 0 912800 -452.44438 -452.44438 -0.00062896306 -0.00034844717 -0.00027615913 -0.0012622829 -452.44438 0 912900 -452.44438 -452.44438 1.0388478e-05 8.9654025e-07 2.5113448e-06 2.7757549e-05 -452.44438 0 912931 -452.44438 -452.44438 -2.2431251e-07 -1.5072905e-07 -2.9936496e-07 -2.2284353e-07 -452.44438 0 Loop time of 0.605284 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.443855614 -452.444382855 -452.444382855 Force two-norm initial, final = 0.72612 1.05984e-09 Force max component initial, final = 0.660754 3.18759e-10 Final line search alpha, max atom move = 1 3.18759e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47738 | 0.47738 | 0.47738 | 0.0 | 78.87 Neigh | 0.051617 | 0.051617 | 0.051617 | 0.0 | 8.53 Comm | 0.020778 | 0.020778 | 0.020778 | 0.0 | 3.43 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.11 Other | | 0.05471 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 138 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912931 -452.44465 -452.44465 42.280306 107.55798 -5.1623396 24.445279 -452.44465 0 913000 -452.44465 -452.44465 -0.20390899 -0.59137478 -0.1843936 0.16404142 -452.44465 0 913100 -452.44465 -452.44465 0.046854116 0.093491292 0.053578901 -0.0065078467 -452.44465 0 913200 -452.44465 -452.44465 0.05982353 0.04745932 0.16030779 -0.028296522 -452.44465 0 913300 -452.44465 -452.44465 -0.0023879912 -0.00053171473 -0.0091166397 0.0024843808 -452.44465 0 913400 -452.44465 -452.44465 -0.0079977609 -0.012132626 -0.0042933118 -0.0075673453 -452.44465 0 913500 -452.44465 -452.44465 -0.014618485 -0.028365124 0.004163659 -0.019653989 -452.44465 0 913600 -452.44465 -452.44465 -0.0014483914 -0.0049160342 0.0025576597 -0.0019867998 -452.44465 0 913700 -452.44465 -452.44465 -4.3116632e-06 -4.3040635e-06 8.8589387e-05 -9.7220313e-05 -452.44465 0 913800 -452.44465 -452.44465 -3.2412737e-07 4.4564128e-08 -7.898658e-07 -2.2708045e-07 -452.44465 0 913900 -452.44465 -452.44465 -2.5128512e-09 1.1750628e-08 -1.3321756e-08 -5.9674252e-09 -452.44465 0 914000 -452.44465 -452.44465 6.7253979e-09 1.2388231e-08 -1.9286027e-09 9.7165652e-09 -452.44465 0 914003 -452.44465 -452.44465 -3.1022799e-09 -1.1528723e-08 3.1078045e-09 -8.8592178e-10 -452.44465 0 Loop time of 0.755203 on 1 procs for 1072 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 = -452.444646051 -452.444653678 -452.444653678 Force two-norm initial, final = 0.117811 1.34179e-11 Force max component initial, final = 0.114493 1.22714e-11 Final line search alpha, max atom move = 1 1.22714e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65059 | 0.65059 | 0.65059 | 0.0 | 86.15 Neigh | 0.0050492 | 0.0050492 | 0.0050492 | 0.0 | 0.67 Comm | 0.0236 | 0.0236 | 0.0236 | 0.0 | 3.13 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.03 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.13 Other | | 0.0748 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15533 Ave neighs/atom = 133.905 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 : 914003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914003 -452.45836 -452.45836 -312.9443 -684.604 42.151268 -296.38016 -452.45836 0 914100 -452.45903 -452.45903 21.814864 21.77305 21.248354 22.423187 -452.45903 0 914200 -452.45905 -452.45905 -0.17860174 -0.026663993 0.10697162 -0.61611284 -452.45905 0 914300 -452.45905 -452.45905 -0.18463059 -0.22712727 -0.20841119 -0.1183533 -452.45905 0 914400 -452.45905 -452.45905 -0.14341462 -0.26667064 -0.10516567 -0.05840755 -452.45905 0 914500 -452.45905 -452.45905 -0.0029128923 -0.0015547897 -0.005190327 -0.0019935603 -452.45905 0 914600 -452.45905 -452.45905 -0.0033423576 -0.0064002631 0.00072089635 -0.004347706 -452.45905 0 914700 -452.45905 -452.45905 -0.0056350779 -0.01054344 -0.0024108077 -0.0039509862 -452.45905 0 914800 -452.45905 -452.45905 -0.0004636527 -0.0006188061 -0.0002544912 -0.0005176608 -452.45905 0 914900 -452.45905 -452.45905 -1.1389439e-05 -1.0170045e-05 -1.2621193e-05 -1.137708e-05 -452.45905 0 915000 -452.45905 -452.45905 2.660572e-09 7.5883347e-08 6.7503017e-08 -1.3540465e-07 -452.45905 0 915100 -452.45905 -452.45905 2.7851404e-08 1.2911182e-08 3.2017556e-08 3.8625475e-08 -452.45905 0 915116 -452.45905 -452.45905 -1.7925444e-09 1.2493536e-09 6.1606953e-09 -1.2787682e-08 -452.45905 0 Loop time of 0.828372 on 1 procs for 1113 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.458363948 -452.4590483 -452.4590483 Force two-norm initial, final = 0.800043 3.4057e-11 Force max component initial, final = 0.728761 1.36101e-11 Final line search alpha, max atom move = 1 1.36101e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67252 | 0.67252 | 0.67252 | 0.0 | 81.19 Neigh | 0.050355 | 0.050355 | 0.050355 | 0.0 | 6.08 Comm | 0.027449 | 0.027449 | 0.027449 | 0.0 | 3.31 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.11 Other | | 0.07693 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15513 ave 15513 max 15513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15513 Ave neighs/atom = 133.733 Neighbor list builds = 142 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915116 -452.49097 -452.49097 -12.981668 -17.71823 156.92294 -178.14972 -452.49097 0 915200 -452.49116 -452.49116 1.362117 -3.6376896 -1.3929649 9.1170055 -452.49116 0 915300 -452.49116 -452.49116 0.50970399 0.22505872 0.39574912 0.90830412 -452.49116 0 915400 -452.49116 -452.49116 0.066354546 0.099048495 0.093839106 0.0061760361 -452.49116 0 915500 -452.49116 -452.49116 -0.12485182 -0.16829615 0.019897012 -0.22615631 -452.49116 0 915600 -452.49116 -452.49116 0.0068568337 0.011261637 -0.0052129455 0.01452181 -452.49116 0 915700 -452.49116 -452.49116 0.0009836437 0.0013616716 0.00013908009 0.0014501794 -452.49116 0 915800 -452.49116 -452.49116 6.8694746e-05 8.725173e-05 4.0073846e-05 7.8758662e-05 -452.49116 0 915830 -452.49116 -452.49116 8.7923063e-09 2.6665283e-06 -2.0533417e-06 -5.8680959e-07 -452.49116 0 Loop time of 0.560829 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.490969455 -452.491163417 -452.491163417 Force two-norm initial, final = 0.258427 4.30483e-09 Force max component initial, final = 0.189607 2.83808e-09 Final line search alpha, max atom move = 1 2.83808e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45193 | 0.45193 | 0.45193 | 0.0 | 80.58 Neigh | 0.035914 | 0.035914 | 0.035914 | 0.0 | 6.40 Comm | 0.018774 | 0.018774 | 0.018774 | 0.0 | 3.35 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.13 Other | | 0.05334 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 96 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 : 915830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915830 -452.53537 -452.53537 -24.884934 82.019097 108.52743 -265.20132 -452.53537 0 915900 -452.53578 -452.53578 2.046098 -0.36990579 -0.97990904 7.4881088 -452.53578 0 916000 -452.5358 -452.5358 5.5754047 7.9024991 13.571849 -4.748134 -452.5358 0 916100 -452.5358 -452.5358 -0.6904452 -0.92613331 -0.083242328 -1.06196 -452.5358 0 916200 -452.5358 -452.5358 -0.01590118 -0.024676992 -0.085366087 0.062339539 -452.5358 0 916300 -452.5358 -452.5358 -0.019535422 -0.033807506 -0.01181833 -0.01298043 -452.5358 0 916400 -452.5358 -452.5358 -0.046268163 -0.053072921 -0.058205349 -0.02752622 -452.5358 0 916411 -452.5358 -452.5358 0.022317114 -0.008464563 0.045846145 0.02956976 -452.5358 0 Loop time of 0.50727 on 1 procs for 581 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 = -452.5353707 -452.535797511 -452.535797511 Force two-norm initial, final = 0.326457 6.49436e-05 Force max component initial, final = 0.282251 4.87877e-05 Final line search alpha, max atom move = 1 4.87877e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37326 | 0.37326 | 0.37326 | 0.0 | 73.58 Neigh | 0.070392 | 0.070392 | 0.070392 | 0.0 | 13.88 Comm | 0.018532 | 0.018532 | 0.018532 | 0.0 | 3.65 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.11 Other | | 0.04442 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 170 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916411 -452.58765 -452.58765 -190.71928 -14.017084 -110.79403 -447.34674 -452.58765 0 916500 -452.58876 -452.58876 -43.552286 -41.146788 -41.172449 -48.33762 -452.58876 0 916600 -452.58879 -452.58879 10.356778 4.3606654 11.913713 14.795955 -452.58879 0 916700 -452.58879 -452.58879 -4.432533 -2.1618632 -5.4868741 -5.6488615 -452.58879 0 916800 -452.58879 -452.58879 -0.023020081 -0.081633826 -0.1369727 0.14954628 -452.58879 0 916900 -452.58879 -452.58879 0.021826438 0.049348513 0.015878645 0.00025215669 -452.58879 0 917000 -452.58879 -452.58879 0.030565814 0.016071521 0.02065065 0.054975272 -452.58879 0 917100 -452.58879 -452.58879 0.04415465 0.056775676 0.053934829 0.021753444 -452.58879 0 917200 -452.58879 -452.58879 0.0017129682 0.0066447949 0.012235892 -0.013741782 -452.58879 0 917300 -452.58879 -452.58879 0.0058394825 0.0070469272 0.011462928 -0.0009914076 -452.58879 0 917400 -452.58879 -452.58879 0.00082276584 -0.00027122942 -0.0043466955 0.0070862225 -452.58879 0 917500 -452.58879 -452.58879 0.0050555252 0.0058221214 0.0051803694 0.0041640847 -452.58879 0 917600 -452.58879 -452.58879 -8.0628532e-07 1.1103687e-06 4.3637723e-07 -3.9656019e-06 -452.58879 0 917700 -452.58879 -452.58879 -2.7354679e-09 4.055508e-07 -3.4340599e-07 -7.035121e-08 -452.58879 0 917800 -452.58879 -452.58879 -1.851452e-08 -1.6767875e-08 -3.1952617e-08 -6.8230686e-09 -452.58879 0 917872 -452.58879 -452.58879 -2.3317866e-09 -2.1798795e-09 -3.3620132e-09 -1.4534671e-09 -452.58879 0 Loop time of 1.11823 on 1 procs for 1461 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.58765315 -452.588789991 -452.588789991 Force two-norm initial, final = 0.507099 6.3447e-12 Force max component initial, final = 0.47609 3.57763e-12 Final line search alpha, max atom move = 1 3.57763e-12 Iterations, force evaluations = 1461 2922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8921 | 0.8921 | 0.8921 | 0.0 | 79.78 Neigh | 0.084078 | 0.084078 | 0.084078 | 0.0 | 7.52 Comm | 0.037588 | 0.037588 | 0.037588 | 0.0 | 3.36 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.12 Other | | 0.1029 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 210 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917872 -452.64473 -452.64473 -210.71354 -22.452758 -88.198435 -521.48943 -452.64473 0 917900 -452.64622 -452.64622 -1.6309143 -29.230575 -4.768849 29.106681 -452.64622 0 918000 -452.64638 -452.64638 -29.309214 -31.22244 -31.178897 -25.526306 -452.64638 0 918100 -452.6464 -452.6464 -0.70699137 -0.86947177 -0.82116359 -0.43033875 -452.6464 0 918200 -452.6464 -452.6464 -0.41654014 -1.2289559 -0.41055962 0.3898951 -452.6464 0 918300 -452.6464 -452.6464 0.0023616433 0.082573133 0.032617231 -0.10810543 -452.6464 0 918400 -452.6464 -452.6464 0.0022542759 0.00077524136 -2.9520127e-05 0.0060171065 -452.6464 0 918500 -452.6464 -452.6464 0.0021397189 0.0029663675 0.00046955606 0.002983233 -452.6464 0 918600 -452.6464 -452.6464 0.00043183194 0.001436557 1.1310909e-05 -0.00015237212 -452.6464 0 918700 -452.6464 -452.6464 -5.0914185e-07 -1.0980942e-06 -2.6211283e-07 -1.6721848e-07 -452.6464 0 918721 -452.6464 -452.6464 -2.4707974e-08 -2.3506035e-08 -2.1364156e-08 -2.9253731e-08 -452.6464 0 Loop time of 0.703449 on 1 procs for 849 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 = -452.644730352 -452.646401771 -452.646401771 Force two-norm initial, final = 0.583487 6.4314e-11 Force max component initial, final = 0.554929 3.11332e-11 Final line search alpha, max atom move = 1 3.11332e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54106 | 0.54106 | 0.54106 | 0.0 | 76.92 Neigh | 0.075451 | 0.075451 | 0.075451 | 0.0 | 10.73 Comm | 0.024342 | 0.024342 | 0.024342 | 0.0 | 3.46 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.12 Other | | 0.06162 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 204 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918721 -452.70609 -452.70609 -221.04131 3.2126087 -260.99017 -405.34635 -452.70609 0 918800 -452.70845 -452.70845 22.184408 13.306538 -40.594266 93.840951 -452.70845 0 918900 -452.7085 -452.7085 18.028696 4.4844298 -1.3600267 50.961686 -452.7085 0 919000 -452.70852 -452.70852 7.809618 15.566777 18.234926 -10.372849 -452.70852 0 919100 -452.70853 -452.70853 -1.2678146 -1.5357631 -1.5869567 -0.68072394 -452.70853 0 919200 -452.70853 -452.70853 -0.69934697 -0.71887021 -0.67112195 -0.70804875 -452.70853 0 919300 -452.70853 -452.70853 -10.567137 -8.7648492 -6.4998869 -16.436675 -452.70853 0 919400 -452.70853 -452.70853 0.08851415 0.064072683 0.090584786 0.11088498 -452.70853 0 919488 -452.70853 -452.70853 0.0092142296 0.0027254775 0.017540341 0.0073768707 -452.70853 0 Loop time of 0.738934 on 1 procs for 767 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 = -452.706092247 -452.708530752 -452.708530752 Force two-norm initial, final = 0.542399 2.36728e-05 Force max component initial, final = 0.431273 1.86603e-05 Final line search alpha, max atom move = 1 1.86603e-05 Iterations, force evaluations = 767 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51773 | 0.51773 | 0.51773 | 0.0 | 70.06 Neigh | 0.13484 | 0.13484 | 0.13484 | 0.0 | 18.25 Comm | 0.026579 | 0.026579 | 0.026579 | 0.0 | 3.60 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.09 Other | | 0.05899 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 320 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919488 -452.7759 -452.7759 -660.4298 -243.72924 -358.365 -1379.1952 -452.7759 0 919500 -452.78343 -452.78343 32.521168 -49.969312 -16.572186 164.105 -452.78343 0 919600 -452.78588 -452.78588 -2.6691726 53.434662 33.03209 -94.47427 -452.78588 0 919700 -452.78627 -452.78627 13.104622 19.040536 11.638156 8.6351732 -452.78627 0 919800 -452.78628 -452.78628 -3.211963 -6.051113 -3.5816739 -0.0031019587 -452.78628 0 919900 -452.78628 -452.78628 -1.0588931 3.368589 -2.7954061 -3.7498621 -452.78628 0 920000 -452.78628 -452.78628 -2.6013864 -2.1585867 -3.1478079 -2.4977645 -452.78628 0 920100 -452.78628 -452.78628 0.012233036 2.0260714 -0.30428366 -1.6850887 -452.78628 0 920200 -452.78628 -452.78628 0.39104922 1.0506959 1.116432 -0.99398025 -452.78628 0 920300 -452.78628 -452.78628 0.47626868 0.7493688 0.67392134 0.0055159106 -452.78628 0 920400 -452.78628 -452.78628 -0.0013725866 -0.0018863732 -0.0021112482 -0.00012013835 -452.78628 0 920422 -452.78628 -452.78628 -5.2827173e-05 0.00013062054 0.00036482693 -0.00065392898 -452.78628 0 Loop time of 0.850051 on 1 procs for 934 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 = -452.775903527 -452.786281217 -452.786281217 Force two-norm initial, final = 1.56301 8.45819e-07 Force max component initial, final = 1.46707 6.95865e-07 Final line search alpha, max atom move = 1 6.95865e-07 Iterations, force evaluations = 934 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61998 | 0.61998 | 0.61998 | 0.0 | 72.93 Neigh | 0.1293 | 0.1293 | 0.1293 | 0.0 | 15.21 Comm | 0.029855 | 0.029855 | 0.029855 | 0.0 | 3.51 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.10 Other | | 0.06987 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 292 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920422 -452.88227 -452.88227 -615.86174 -389.53573 -360.83623 -1097.2132 -452.88227 0 920500 -452.88889 -452.88889 -5.6168763 -22.427208 -28.308385 33.884964 -452.88889 0 920600 -452.88917 -452.88917 -9.120006 -2.5689267 -0.95473956 -23.836352 -452.88917 0 920700 -452.88924 -452.88924 5.2389982 7.6297404 7.9680983 0.119156 -452.88924 0 920800 -452.88927 -452.88927 -2.156463 -0.41965562 -0.48868369 -5.5610496 -452.88927 0 920900 -452.88927 -452.88927 -0.60309902 0.20043248 -1.7634386 -0.24629091 -452.88927 0 921000 -452.88927 -452.88927 0.028385286 -0.089494163 -0.055669405 0.23031943 -452.88927 0 921100 -452.88927 -452.88927 0.0023501798 -0.044422669 0.001695344 0.049777865 -452.88927 0 921200 -452.88927 -452.88927 0.0068684945 -0.0015466686 0.0032295363 0.018922616 -452.88927 0 921231 -452.88927 -452.88927 -0.010696429 -0.0091794476 -0.011857602 -0.011052236 -452.88927 0 Loop time of 0.839808 on 1 procs for 809 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 = -452.882273168 -452.889269871 -452.889269871 Force two-norm initial, final = 1.32956 1.98176e-05 Force max component initial, final = 1.16646 1.26006e-05 Final line search alpha, max atom move = 1 1.26006e-05 Iterations, force evaluations = 809 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53205 | 0.53205 | 0.53205 | 0.0 | 63.35 Neigh | 0.2178 | 0.2178 | 0.2178 | 0.0 | 25.93 Comm | 0.030205 | 0.030205 | 0.030205 | 0.0 | 3.60 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.09 Other | | 0.05887 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 454 Dangerous builds = 370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921231 -452.99097 -452.99097 -365.48258 -74.899242 -209.40575 -812.14275 -452.99097 0 921300 -452.99559 -452.99559 -0.27298465 -12.05923 -2.4530604 13.693337 -452.99559 0 921400 -452.99571 -452.99571 -158.47671 -158.68747 -179.25848 -137.48418 -452.99571 0 921500 -452.99576 -452.99576 -2.5867187 -3.8341511 -4.1775219 0.2515169 -452.99576 0 921600 -452.99576 -452.99576 -5.3870568 -5.2480175 -5.1123508 -5.800802 -452.99576 0 921700 -452.99576 -452.99576 -0.0083685542 0.24896458 0.047436386 -0.32150663 -452.99576 0 921800 -452.99576 -452.99576 0.04105505 0.071579645 0.10913622 -0.057550716 -452.99576 0 921900 -452.99576 -452.99576 0.0073550906 -0.0021205386 0.016322774 0.0078630367 -452.99576 0 922000 -452.99576 -452.99576 -0.0021126726 -0.0067402413 -0.0036152572 0.0040174806 -452.99576 0 922100 -452.99576 -452.99576 2.2610899e-05 -0.00012253997 0.0001395419 5.083077e-05 -452.99576 0 922200 -452.99576 -452.99576 -6.7848834e-08 -1.4872421e-06 6.6575041e-06 -5.3738085e-06 -452.99576 0 922300 -452.99576 -452.99576 -7.2147343e-08 -3.0639747e-07 1.8362734e-07 -9.3671896e-08 -452.99576 0 922359 -452.99576 -452.99576 1.0548795e-07 9.8207983e-08 9.6784026e-08 1.2147184e-07 -452.99576 0 Loop time of 1.07693 on 1 procs for 1128 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 = -452.990966116 -452.995763336 -452.995763336 Force two-norm initial, final = 0.931998 1.9868e-10 Force max component initial, final = 0.863075 1.29123e-10 Final line search alpha, max atom move = 1 1.29123e-10 Iterations, force evaluations = 1128 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80877 | 0.80877 | 0.80877 | 0.0 | 75.10 Neigh | 0.14032 | 0.14032 | 0.14032 | 0.0 | 13.03 Comm | 0.036919 | 0.036919 | 0.036919 | 0.0 | 3.43 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.10 Other | | 0.08965 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 371 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922359 -453.09082 -453.09082 -267.65413 -29.979823 -171.07041 -601.91216 -453.09082 0 922400 -453.09416 -453.09416 -176.54859 -119.2119 -275.93267 -134.50121 -453.09416 0 922500 -453.09442 -453.09442 9.3696745 -52.72856 20.885061 59.952522 -453.09442 0 922600 -453.09446 -453.09446 0.91050046 -9.5100015 -11.650656 23.892159 -453.09446 0 922700 -453.09447 -453.09447 -0.89008562 -0.7993847 -0.99828642 -0.87258573 -453.09447 0 922800 -453.09447 -453.09447 -0.18603972 -0.27051308 -0.67981026 0.39220417 -453.09447 0 922900 -453.09447 -453.09447 -0.011547618 -0.047379915 -0.14161697 0.15435403 -453.09447 0 923000 -453.09447 -453.09447 0.010846998 0.027432978 -0.020911138 0.026019155 -453.09447 0 923100 -453.09447 -453.09447 -0.021316354 -0.0037105753 -0.032354438 -0.02788405 -453.09447 0 923200 -453.09447 -453.09447 -4.7082187e-06 2.9111903e-05 6.4877794e-05 -0.00010811435 -453.09447 0 923300 -453.09447 -453.09447 7.2091905e-06 -7.8750855e-06 9.338804e-06 2.0163853e-05 -453.09447 0 923400 -453.09447 -453.09447 -8.1988103e-10 -3.759525e-08 -1.2850889e-08 4.7986496e-08 -453.09447 0 923500 -453.09447 -453.09447 1.2515734e-08 5.047796e-08 -3.1446679e-08 1.8515922e-08 -453.09447 0 923551 -453.09447 -453.09447 -3.2341465e-09 -4.7169829e-09 1.0206579e-09 -6.0061146e-09 -453.09447 0 Loop time of 1.14913 on 1 procs for 1192 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 = -453.090816526 -453.09446845 -453.09446845 Force two-norm initial, final = 0.707212 1.08594e-11 Force max component initial, final = 0.639511 6.38286e-12 Final line search alpha, max atom move = 1 6.38286e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89739 | 0.89739 | 0.89739 | 0.0 | 78.09 Neigh | 0.10642 | 0.10642 | 0.10642 | 0.0 | 9.26 Comm | 0.046813 | 0.046813 | 0.046813 | 0.0 | 4.07 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.10 Other | | 0.09709 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 274 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923551 -453.18456 -453.18456 -321.68432 -280.72453 -345.58605 -338.74237 -453.18456 0 923600 -453.18779 -453.18779 6.1826591 10.087809 -0.27287962 8.7330483 -453.18779 0 923700 -453.18792 -453.18792 -82.52807 -99.472387 -98.708784 -49.403039 -453.18792 0 923800 -453.18795 -453.18795 6.2801585 6.5826108 17.459551 -5.2016867 -453.18795 0 923900 -453.18795 -453.18795 -0.18285795 1.212364 -2.4481024 0.68716461 -453.18795 0 924000 -453.18795 -453.18795 0.52555007 0.44735305 -0.2275715 1.3568686 -453.18795 0 924100 -453.18795 -453.18795 0.16970857 0.071001623 -0.07029806 0.50842213 -453.18795 0 924200 -453.18795 -453.18795 -0.033359484 -0.11395303 -0.01487041 0.028744989 -453.18795 0 924300 -453.18795 -453.18795 -0.0047536513 -0.002050303 0.0064467226 -0.018657374 -453.18795 0 924400 -453.18795 -453.18795 -0.0018717589 -0.0075303451 -0.0066075709 0.0085226391 -453.18795 0 924500 -453.18795 -453.18795 -0.0074737368 -0.010300129 -0.0089600061 -0.0031610753 -453.18795 0 924600 -453.18795 -453.18795 0.0097776634 0.0098377416 0.010837592 0.0086576564 -453.18795 0 924700 -453.18795 -453.18795 -0.0016436858 0.0020904528 -0.003304503 -0.0037170071 -453.18795 0 924800 -453.18795 -453.18795 -8.6311858e-05 2.7641164e-05 -0.00013125977 -0.00015531697 -453.18795 0 924900 -453.18795 -453.18795 -1.1501438e-06 -8.7379638e-05 -8.6799938e-05 0.00017072915 -453.18795 0 924943 -453.18795 -453.18795 0.0001336023 0.00017437866 8.8762658e-05 0.00013766557 -453.18795 0 Loop time of 1.5293 on 1 procs for 1392 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 = -453.184557603 -453.187953924 -453.187953924 Force two-norm initial, final = 0.640809 2.55944e-07 Force max component initial, final = 0.367106 1.85185e-07 Final line search alpha, max atom move = 1 1.85185e-07 Iterations, force evaluations = 1392 2788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1631 | 1.1631 | 1.1631 | 0.0 | 76.06 Neigh | 0.16637 | 0.16637 | 0.16637 | 0.0 | 10.88 Comm | 0.05914 | 0.05914 | 0.05914 | 0.0 | 3.87 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Modify | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.10 Other | | 0.1388 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 248 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924943 -453.2721 -453.2721 -59.137777 -13.652133 -109.32043 -54.440763 -453.2721 0 925000 -453.27357 -453.27357 16.318468 13.010688 5.4220957 30.522619 -453.27357 0 925100 -453.27358 -453.27358 -1.1522766 -0.30561115 0.25310306 -3.4043217 -453.27358 0 925200 -453.27359 -453.27359 2.9228749 3.2112649 1.2608265 4.2965334 -453.27359 0 925300 -453.27359 -453.27359 1.7688391 2.269576 2.3443513 0.69259012 -453.27359 0 925400 -453.2736 -453.2736 -0.33900077 -0.49608931 -0.61493332 0.094020316 -453.2736 0 925500 -453.2736 -453.2736 0.0026673955 -0.20776064 -0.029186919 0.24494974 -453.2736 0 925600 -453.2736 -453.2736 0.068697666 0.078763692 0.12173556 0.0055937493 -453.2736 0 925700 -453.2736 -453.2736 0.0085430375 0.038493 0.018350852 -0.03121474 -453.2736 0 925770 -453.2736 -453.2736 -6.7368301e-05 -3.7727996e-05 -0.00060995557 0.00044557866 -453.2736 0 Loop time of 0.767173 on 1 procs for 827 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 = -453.272098944 -453.273598138 -453.273598138 Force two-norm initial, final = 0.218996 1.92643e-06 Force max component initial, final = 0.1161 6.47885e-07 Final line search alpha, max atom move = 1 6.47885e-07 Iterations, force evaluations = 827 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58292 | 0.58292 | 0.58292 | 0.0 | 75.98 Neigh | 0.083294 | 0.083294 | 0.083294 | 0.0 | 10.86 Comm | 0.027569 | 0.027569 | 0.027569 | 0.0 | 3.59 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.11 Other | | 0.07235 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 192 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925770 -453.33413 -453.33413 -474.1149 -419.45496 -16.437787 -986.45195 -453.33413 0 925800 -453.33746 -453.33746 -165.71182 -219.71864 -80.011375 -197.40544 -453.33746 0 925900 -453.33794 -453.33794 -18.146134 -3.1648529 -1.3611061 -49.912443 -453.33794 0 926000 -453.33798 -453.33798 -6.3739798 -3.966845 -0.34851635 -14.806578 -453.33798 0 926100 -453.338 -453.338 -0.030489261 3.6096172 -2.9319426 -0.76914241 -453.338 0 926200 -453.33801 -453.33801 -2.6433677 -2.9822166 -2.9579881 -1.9898982 -453.33801 0 926300 -453.33801 -453.33801 2.4045223 3.3928245 3.8989126 -0.078170238 -453.33801 0 926400 -453.33801 -453.33801 1.3691808 1.6953032 0.81640091 1.5958383 -453.33801 0 926500 -453.33801 -453.33801 0.073070703 0.082882533 0.080497006 0.055832572 -453.33801 0 926587 -453.33801 -453.33801 0.045381149 0.053531381 0.032721483 0.049890584 -453.33801 0 Loop time of 0.918221 on 1 procs for 817 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 = -453.334131901 -453.338006676 -453.338006676 Force two-norm initial, final = 1.15649 8.60724e-05 Force max component initial, final = 1.04763 5.68386e-05 Final line search alpha, max atom move = 1 5.68386e-05 Iterations, force evaluations = 817 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58752 | 0.58752 | 0.58752 | 0.0 | 63.98 Neigh | 0.21814 | 0.21814 | 0.21814 | 0.0 | 23.76 Comm | 0.035475 | 0.035475 | 0.035475 | 0.0 | 3.86 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.09 Other | | 0.07605 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 472 Dangerous builds = 382 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926587 -453.37483 -453.37483 -211.6846 -290.17829 62.909199 -407.7847 -453.37483 0 926600 -453.37527 -453.37527 373.51289 380.20637 424.11685 316.21545 -453.37527 0 926700 -453.37572 -453.37572 -29.437213 -32.423489 -35.161987 -20.726162 -453.37572 0 926800 -453.37575 -453.37575 0.34751826 0.56643681 1.4207892 -0.94467126 -453.37575 0 926900 -453.37575 -453.37575 0.10154561 0.17009799 0.069587535 0.064951301 -453.37575 0 927000 -453.37575 -453.37575 -0.0077274232 -0.043101015 -0.012977109 0.032895854 -453.37575 0 927100 -453.37575 -453.37575 -0.031933638 -0.054773397 -0.010598448 -0.030429068 -453.37575 0 927200 -453.37575 -453.37575 -0.0079234128 -0.0045492672 -0.0087446025 -0.010476369 -453.37575 0 927300 -453.37575 -453.37575 -0.00021105298 -0.013367577 0.010176308 0.0025581104 -453.37575 0 927400 -453.37575 -453.37575 -0.00026637612 -0.0001429576 -0.00052262772 -0.00013354305 -453.37575 0 927500 -453.37575 -453.37575 9.8212462e-09 -9.0226941e-08 1.4647248e-07 -2.6781804e-08 -453.37575 0 927600 -453.37575 -453.37575 -2.2679707e-10 -3.3135061e-09 3.5267587e-09 -8.9364378e-10 -453.37575 0 927641 -453.37575 -453.37575 1.6303525e-10 9.0767631e-10 1.9647105e-09 -2.383281e-09 -453.37575 0 Loop time of 0.905915 on 1 procs for 1054 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.37483017 -453.375752223 -453.375752223 Force two-norm initial, final = 0.546973 7.03728e-12 Force max component initial, final = 0.432974 2.53076e-12 Final line search alpha, max atom move = 1 2.53076e-12 Iterations, force evaluations = 1054 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70144 | 0.70144 | 0.70144 | 0.0 | 77.43 Neigh | 0.087795 | 0.087795 | 0.087795 | 0.0 | 9.69 Comm | 0.031686 | 0.031686 | 0.031686 | 0.0 | 3.50 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.11 Other | | 0.08376 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 226 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927641 -453.38812 -453.38812 -104.54489 -267.23577 130.17678 -176.5757 -453.38812 0 927700 -453.38831 -453.38831 16.296098 9.0966822 7.0772394 32.714372 -453.38831 0 927800 -453.38832 -453.38832 -3.0884303 -2.5431314 -3.2268041 -3.4953554 -453.38832 0 927900 -453.38832 -453.38832 -0.055802577 -0.06353079 -0.029708633 -0.074168307 -453.38832 0 928000 -453.38832 -453.38832 0.011702118 0.073819275 -0.0332784 -0.0054345206 -453.38832 0 928100 -453.38832 -453.38832 -0.019821723 -0.0045929677 -0.023212503 -0.031659699 -453.38832 0 928200 -453.38832 -453.38832 -0.0095918762 -0.002971237 0.0018760233 -0.027680415 -453.38832 0 928300 -453.38832 -453.38832 -0.023695096 -0.015942886 -0.03274205 -0.022400352 -453.38832 0 928400 -453.38832 -453.38832 -0.00025059947 0.00077480432 -0.0012791587 -0.00024744405 -453.38832 0 928494 -453.38832 -453.38832 -3.3204399e-05 -5.5278375e-05 -1.2686698e-05 -3.1648124e-05 -453.38832 0 Loop time of 0.749479 on 1 procs for 853 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 = -453.388116395 -453.388318401 -453.388318401 Force two-norm initial, final = 0.369983 7.14663e-08 Force max component initial, final = 0.283714 5.86958e-08 Final line search alpha, max atom move = 1 5.86958e-08 Iterations, force evaluations = 853 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60421 | 0.60421 | 0.60421 | 0.0 | 80.62 Neigh | 0.046957 | 0.046957 | 0.046957 | 0.0 | 6.27 Comm | 0.024927 | 0.024927 | 0.024927 | 0.0 | 3.33 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.13 Other | | 0.07231 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 114 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 : 928494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928494 -453.37877 -453.37877 8.4767383 -210.39852 186.36293 49.465805 -453.37877 0 928500 -453.37883 -453.37883 -33.931654 -8.8259409 -32.541296 -60.427724 -453.37883 0 928600 -453.37884 -453.37884 -0.79895042 -0.74353027 -0.5971964 -1.0561246 -453.37884 0 928700 -453.37884 -453.37884 -0.41768873 -0.53047947 -0.63995305 -0.082633671 -453.37884 0 928800 -453.37884 -453.37884 -0.012109022 -0.00037886093 -0.01380912 -0.022139083 -453.37884 0 928900 -453.37884 -453.37884 -0.00092080108 0.0029676143 -0.021706279 0.015976262 -453.37884 0 929000 -453.37884 -453.37884 -3.8235497e-06 -1.1045221e-05 7.2974346e-06 -7.7228623e-06 -453.37884 0 929007 -453.37884 -453.37884 7.7152774e-05 0.00011444689 6.3000122e-05 5.4011307e-05 -453.37884 0 Loop time of 0.390539 on 1 procs for 513 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 = -453.378771955 -453.37883656 -453.37883656 Force two-norm initial, final = 0.303458 1.50605e-07 Force max component initial, final = 0.223361 1.21527e-07 Final line search alpha, max atom move = 1 1.21527e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32695 | 0.32695 | 0.32695 | 0.0 | 83.72 Neigh | 0.01222 | 0.01222 | 0.01222 | 0.0 | 3.13 Comm | 0.012583 | 0.012583 | 0.012583 | 0.0 | 3.22 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.12 Other | | 0.0382 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929007 -453.35158 -453.35158 258.28309 -99.648201 317.44208 557.05539 -453.35158 0 929100 -453.35235 -453.35235 3.1249982 3.1126224 7.6083609 -1.3459887 -453.35235 0 929200 -453.35235 -453.35235 -4.240175 -1.6215746 -4.8619255 -6.237025 -453.35235 0 929300 -453.35235 -453.35235 0.077675322 -0.11634945 0.28267229 0.066703122 -453.35235 0 929400 -453.35235 -453.35235 -0.073726377 -0.069720646 -0.10400545 -0.047453033 -453.35235 0 929500 -453.35235 -453.35235 0.010881704 -0.016071264 0.061897433 -0.013181056 -453.35235 0 929600 -453.35235 -453.35235 0.003821905 0.0028363385 0.0082773309 0.00035204554 -453.35235 0 929700 -453.35235 -453.35235 1.0527793e-05 1.9571935e-05 2.0662745e-05 -8.6513011e-06 -453.35235 0 929800 -453.35235 -453.35235 2.620202e-09 2.050826e-08 -1.6460282e-08 3.8126283e-09 -453.35235 0 929900 -453.35235 -453.35235 4.2602984e-09 1.3980619e-08 6.8298679e-10 -1.8827103e-09 -453.35235 0 929979 -453.35235 -453.35235 1.059672e-09 -9.7141963e-10 2.5548281e-09 1.5956075e-09 -453.35235 0 Loop time of 0.788386 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.351580947 -453.352354324 -453.352354324 Force two-norm initial, final = 0.69709 3.8662e-12 Force max component initial, final = 0.591378 2.71202e-12 Final line search alpha, max atom move = 1 2.71202e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63415 | 0.63415 | 0.63415 | 0.0 | 80.44 Neigh | 0.052035 | 0.052035 | 0.052035 | 0.0 | 6.60 Comm | 0.026727 | 0.026727 | 0.026727 | 0.0 | 3.39 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.12 Other | | 0.07435 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 132 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929979 -453.31211 -453.31211 321.19925 -29.549773 328.45133 664.69621 -453.31211 0 930000 -453.31332 -453.31332 -6.9844874 21.12345 11.725438 -53.802351 -453.31332 0 930100 -453.3135 -453.3135 -1.0523211 1.8460865 2.1011218 -7.1041715 -453.3135 0 930200 -453.31357 -453.31357 -8.6405261 -8.7026453 -8.7258311 -8.4931019 -453.31357 0 930300 -453.31357 -453.31357 2.5995482 3.7597153 2.6508479 1.3880815 -453.31357 0 930400 -453.31358 -453.31358 0.47702457 -0.033100622 0.66188427 0.80229006 -453.31358 0 930500 -453.31358 -453.31358 -0.63653223 -0.54294392 -0.61685219 -0.74980057 -453.31358 0 930600 -453.31358 -453.31358 0.10445453 0.16106641 -0.12542672 0.2777239 -453.31358 0 930700 -453.31358 -453.31358 -0.0010326239 -0.026016379 -0.025948449 0.048866957 -453.31358 0 930754 -453.31358 -453.31358 -0.00029779135 0.00046028919 -0.0010165191 -0.0003371441 -453.31358 0 Loop time of 0.734618 on 1 procs for 775 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 = -453.312114151 -453.313577838 -453.313577838 Force two-norm initial, final = 0.800375 1.7551e-06 Force max component initial, final = 0.705696 1.07929e-06 Final line search alpha, max atom move = 1 1.07929e-06 Iterations, force evaluations = 775 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50568 | 0.50568 | 0.50568 | 0.0 | 68.84 Neigh | 0.13799 | 0.13799 | 0.13799 | 0.0 | 18.78 Comm | 0.028666 | 0.028666 | 0.028666 | 0.0 | 3.90 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.10 Other | | 0.06139 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15519 ave 15519 max 15519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15519 Ave neighs/atom = 133.784 Neighbor list builds = 343 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930754 -453.26761 -453.26761 117.44463 -7.0570838 156.41511 202.97586 -453.26761 0 930800 -453.26898 -453.26898 -3.3287861 -2.9471181 6.5234442 -13.562684 -453.26898 0 930900 -453.26911 -453.26911 -2.7633732 10.44748 -2.5399584 -16.197641 -453.26911 0 931000 -453.26922 -453.26922 0.56566391 -3.5575195 -3.671839 8.9263502 -453.26922 0 931100 -453.26923 -453.26923 0.53158946 0.6165754 -0.61934347 1.5975365 -453.26923 0 931200 -453.26923 -453.26923 -0.58629571 -0.099723913 -0.083476107 -1.5756871 -453.26923 0 931300 -453.26923 -453.26923 -6.3729806 -4.6454565 -2.0000044 -12.473481 -453.26923 0 931400 -453.26923 -453.26923 -1.1571049 -0.9173271 -1.0092618 -1.5447259 -453.26923 0 931500 -453.26924 -453.26924 -0.17590365 0.95135112 1.3838703 -2.8629324 -453.26924 0 931600 -453.26924 -453.26924 -0.052950988 -0.10662604 0.0048599195 -0.057086843 -453.26924 0 931612 -453.26924 -453.26924 -0.024324038 -0.016869313 0.004469962 -0.060572763 -453.26924 0 Loop time of 0.855486 on 1 procs for 858 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 = -453.267611873 -453.269235686 -453.269235686 Force two-norm initial, final = 0.297402 8.42643e-05 Force max component initial, final = 0.215525 6.43123e-05 Final line search alpha, max atom move = 1 6.43123e-05 Iterations, force evaluations = 858 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58861 | 0.58861 | 0.58861 | 0.0 | 68.80 Neigh | 0.16055 | 0.16055 | 0.16055 | 0.0 | 18.77 Comm | 0.033378 | 0.033378 | 0.033378 | 0.0 | 3.90 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.10 Other | | 0.07188 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 400 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931612 -453.22309 -453.22309 72.02654 57.303364 83.610536 75.16572 -453.22309 0 931700 -453.22361 -453.22361 9.7365651 8.0189975 11.00355 10.187148 -453.22361 0 931800 -453.22362 -453.22362 -0.10195414 0.64319981 1.3117091 -2.2607714 -453.22362 0 931900 -453.22362 -453.22362 0.37764904 0.64787188 0.19372739 0.29134785 -453.22362 0 931975 -453.22362 -453.22362 0.0077795173 0.024942771 0.0032392905 -0.0048435099 -453.22362 0 Loop time of 0.296122 on 1 procs for 363 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 = -453.223093847 -453.223616282 -453.223616282 Force two-norm initial, final = 0.16888 6.65091e-05 Force max component initial, final = 0.0887885 2.64893e-05 Final line search alpha, max atom move = 1 2.64893e-05 Iterations, force evaluations = 363 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23215 | 0.23215 | 0.23215 | 0.0 | 78.40 Neigh | 0.025868 | 0.025868 | 0.025868 | 0.0 | 8.74 Comm | 0.01016 | 0.01016 | 0.01016 | 0.0 | 3.43 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.12 Other | | 0.02752 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 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 : 931975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931975 -453.18126 -453.18126 173.39476 285.19179 87.123737 147.86876 -453.18126 0 932000 -453.18191 -453.18191 1.4854401 -4.0085481 -3.2055794 11.670448 -453.18191 0 932100 -453.18196 -453.18196 -2.5430099 -3.6736893 -0.44666408 -3.5086763 -453.18196 0 932200 -453.18196 -453.18196 0.087920872 0.49192813 2.8658525 -3.094018 -453.18196 0 932300 -453.18196 -453.18196 -0.016635282 -0.26466849 0.18427053 0.030492113 -453.18196 0 932400 -453.18196 -453.18196 -0.5409696 -2.0732912 2.5398811 -2.0894987 -453.18196 0 932500 -453.18196 -453.18196 0.019230147 -0.033400965 0.12161192 -0.03052051 -453.18196 0 932555 -453.18196 -453.18196 0.043456212 0.050168395 0.032626867 0.047573375 -453.18196 0 Loop time of 0.5497 on 1 procs for 580 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 = -453.181257232 -453.181964856 -453.181964856 Force two-norm initial, final = 0.370933 8.1271e-05 Force max component initial, final = 0.302873 5.32751e-05 Final line search alpha, max atom move = 1 5.32751e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40623 | 0.40623 | 0.40623 | 0.0 | 73.90 Neigh | 0.072202 | 0.072202 | 0.072202 | 0.0 | 13.13 Comm | 0.020109 | 0.020109 | 0.020109 | 0.0 | 3.66 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.11 Other | | 0.05042 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 162 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932555 -453.15315 -453.15315 277.10091 485.32477 98.43477 247.54321 -453.15315 0 932600 -453.15393 -453.15393 -59.283309 -64.088624 -65.415867 -48.345435 -453.15393 0 932700 -453.15397 -453.15397 23.718634 36.66786 22.820323 11.667718 -453.15397 0 932800 -453.15397 -453.15397 -0.53943646 -0.23298058 -0.58499998 -0.8003288 -453.15397 0 932900 -453.15398 -453.15398 0.41701114 0.43394122 0.34767674 0.46941548 -453.15398 0 933000 -453.15398 -453.15398 0.051405211 -0.11779052 0.14224797 0.12975819 -453.15398 0 933071 -453.15398 -453.15398 -0.025317137 -0.028042937 -0.010753538 -0.037154935 -453.15398 0 Loop time of 0.48306 on 1 procs for 516 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 = -453.15315175 -453.153976178 -453.153976178 Force two-norm initial, final = 0.598537 6.47957e-05 Force max component initial, final = 0.515472 3.94668e-05 Final line search alpha, max atom move = 1 3.94668e-05 Iterations, force evaluations = 516 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36481 | 0.36481 | 0.36481 | 0.0 | 75.52 Neigh | 0.054132 | 0.054132 | 0.054132 | 0.0 | 11.21 Comm | 0.01787 | 0.01787 | 0.01787 | 0.0 | 3.70 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.11 Other | | 0.0456 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933071 -453.13356 -453.13356 331.60315 669.85452 55.860656 269.09428 -453.13356 0 933100 -453.13433 -453.13433 -62.329638 -84.796698 -70.336574 -31.85564 -453.13433 0 933200 -453.13436 -453.13436 2.7306388 25.445696 21.581551 -38.835331 -453.13436 0 933300 -453.13438 -453.13438 0.32507119 0.13830522 0.12306982 0.71383853 -453.13438 0 933400 -453.13438 -453.13438 1.0731792 1.1699747 1.036952 1.0126109 -453.13438 0 933500 -453.13438 -453.13438 -0.03999536 -0.088742291 -0.017532618 -0.013711171 -453.13438 0 933600 -453.13438 -453.13438 -0.029986683 -0.047688388 0.012723636 -0.054995297 -453.13438 0 933700 -453.13438 -453.13438 -0.012911414 -0.0051398429 -0.024245738 -0.0093486607 -453.13438 0 933800 -453.13438 -453.13438 -0.0031850405 0.0030756096 -0.00026367377 -0.012367057 -453.13438 0 933900 -453.13438 -453.13438 2.9812245e-05 -0.00020128122 0.00046678787 -0.00017606992 -453.13438 0 934000 -453.13438 -453.13438 1.946757e-05 2.739044e-05 1.3694575e-05 1.7317694e-05 -453.13438 0 934100 -453.13438 -453.13438 3.5931747e-07 5.1442244e-07 3.8746234e-07 1.7606763e-07 -453.13438 0 934126 -453.13438 -453.13438 -5.5623383e-07 -1.0018263e-06 -2.568756e-07 -4.0999963e-07 -453.13438 0 Loop time of 0.889852 on 1 procs for 1055 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.133561707 -453.134377011 -453.134377011 Force two-norm initial, final = 0.775513 1.20152e-09 Force max component initial, final = 0.711577 1.06396e-09 Final line search alpha, max atom move = 1 1.06396e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69523 | 0.69523 | 0.69523 | 0.0 | 78.13 Neigh | 0.077574 | 0.077574 | 0.077574 | 0.0 | 8.72 Comm | 0.030975 | 0.030975 | 0.030975 | 0.0 | 3.48 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.03 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.12 Other | | 0.0848 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 184 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934126 -453.12071 -453.12071 -38.340234 -104.69586 -30.137296 19.812454 -453.12071 0 934200 -453.12074 -453.12074 -0.021420504 -1.1081076 -1.2959037 2.3397499 -453.12074 0 934300 -453.12074 -453.12074 -0.84784935 1.7471426 0.23272299 -4.5234137 -453.12074 0 934400 -453.12074 -453.12074 -0.23108539 0.016546382 0.40348956 -1.1132921 -453.12074 0 934500 -453.12074 -453.12074 -0.20628704 -0.13095381 -0.46558676 -0.02232056 -453.12074 0 934600 -453.12074 -453.12074 0.13577917 0.029339713 0.23941507 0.13858274 -453.12074 0 934700 -453.12074 -453.12074 0.0043023603 0.0019582955 0.006978443 0.0039703423 -453.12074 0 934800 -453.12074 -453.12074 0.0017963775 -5.8953385e-05 0.0038393294 0.0016087564 -453.12074 0 934900 -453.12074 -453.12074 4.5068944e-05 2.0804842e-05 3.5769167e-05 7.8632823e-05 -453.12074 0 935000 -453.12074 -453.12074 -2.0358661e-07 -3.3829704e-07 -1.5033986e-07 -1.2212294e-07 -453.12074 0 935100 -453.12074 -453.12074 -2.8982208e-09 -2.0777354e-09 -1.6989036e-08 1.0372109e-08 -453.12074 0 935188 -453.12074 -453.12074 -2.7118558e-09 -5.9095661e-10 -2.306081e-09 -5.2385297e-09 -453.12074 0 Loop time of 0.890628 on 1 procs for 1062 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 = -453.12070673 -453.12074452 -453.12074452 Force two-norm initial, final = 0.119235 6.76034e-12 Force max component initial, final = 0.111237 5.56546e-12 Final line search alpha, max atom move = 1 5.56546e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72389 | 0.72389 | 0.72389 | 0.0 | 81.28 Neigh | 0.040759 | 0.040759 | 0.040759 | 0.0 | 4.58 Comm | 0.029343 | 0.029343 | 0.029343 | 0.0 | 3.29 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.12 Other | | 0.09535 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 98 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 : 935188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935188 -453.10341 -453.10341 -43.612394 -40.43926 -71.430833 -18.967089 -453.10341 0 935200 -453.10342 -453.10342 -4.0379985 0.8259738 -1.127103 -11.812866 -453.10342 0 935300 -453.10343 -453.10343 -1.0353144 -3.0434863 -2.2371403 2.1746833 -453.10343 0 935400 -453.10343 -453.10343 -0.02015986 -0.087272557 -0.066204488 0.092997467 -453.10343 0 935500 -453.10343 -453.10343 0.05236819 0.039713404 0.056262316 0.06112885 -453.10343 0 935600 -453.10343 -453.10343 -0.033964137 -0.043476773 -0.018604702 -0.039810935 -453.10343 0 935700 -453.10343 -453.10343 -0.0096556897 0.004996049 -0.0032743785 -0.03068874 -453.10343 0 935800 -453.10343 -453.10343 -0.0030455352 -0.0058175949 0.0048712033 -0.0081902138 -453.10343 0 935852 -453.10343 -453.10343 -0.0071020067 -0.0048060572 -0.010989097 -0.0055108659 -453.10343 0 Loop time of 0.585551 on 1 procs for 664 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 = -453.103405009 -453.103430096 -453.103430096 Force two-norm initial, final = 0.0914274 1.51403e-05 Force max component initial, final = 0.0758921 1.16755e-05 Final line search alpha, max atom move = 1 1.16755e-05 Iterations, force evaluations = 664 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47648 | 0.47648 | 0.47648 | 0.0 | 81.37 Neigh | 0.030258 | 0.030258 | 0.030258 | 0.0 | 5.17 Comm | 0.01952 | 0.01952 | 0.01952 | 0.0 | 3.33 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.13 Other | | 0.05841 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 935852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935852 -453.09388 -453.09388 -344.06441 -651.50908 -147.56462 -233.11953 -453.09388 0 935900 -453.09439 -453.09439 -17.850857 -19.881826 -19.168787 -14.501957 -453.09439 0 936000 -453.09442 -453.09442 2.3312939 5.6718082 1.8750218 -0.55294848 -453.09442 0 936100 -453.09443 -453.09443 -0.0054750991 -0.090408153 0.16152876 -0.087545908 -453.09443 0 936200 -453.09443 -453.09443 0.081704449 0.042141245 0.12695034 0.076021764 -453.09443 0 936300 -453.09443 -453.09443 -0.01886422 -0.020811438 -0.012990527 -0.022790696 -453.09443 0 936400 -453.09443 -453.09443 -0.091844306 -0.010264956 -0.17626014 -0.089007819 -453.09443 0 936500 -453.09443 -453.09443 -0.010029318 -0.016183839 -0.0024702266 -0.011433889 -453.09443 0 936535 -453.09443 -453.09443 0.010231011 0.0007517078 0.018025601 0.011915724 -453.09443 0 Loop time of 0.594062 on 1 procs for 683 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 = -453.093879921 -453.094425478 -453.094425478 Force two-norm initial, final = 0.757175 2.5873e-05 Force max component initial, final = 0.692183 1.9145e-05 Final line search alpha, max atom move = 1 1.9145e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44673 | 0.44673 | 0.44673 | 0.0 | 75.20 Neigh | 0.069452 | 0.069452 | 0.069452 | 0.0 | 11.69 Comm | 0.021796 | 0.021796 | 0.021796 | 0.0 | 3.67 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.12 Other | | 0.05525 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 150 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936535 -453.09182 -453.09182 -383.91366 -653.7715 -215.21214 -282.75735 -453.09182 0 936600 -453.09277 -453.09277 44.582267 -4.1445753 62.311161 75.580217 -453.09277 0 936700 -453.09279 -453.09279 2.7547249 1.2143965 4.9049655 2.1448126 -453.09279 0 936800 -453.0928 -453.0928 -1.2584252 0.50189875 -8.0621258 3.7849514 -453.0928 0 936900 -453.0928 -453.0928 2.5167489 2.7960409 3.0866036 1.6676023 -453.0928 0 937000 -453.0928 -453.0928 -0.095381055 -0.084318359 -0.09316854 -0.10865627 -453.0928 0 937100 -453.0928 -453.0928 -0.036718093 -0.084020029 0.036042698 -0.062176948 -453.0928 0 937200 -453.0928 -453.0928 -0.022455248 -0.046904946 0.019143625 -0.039604422 -453.0928 0 937300 -453.0928 -453.0928 0.046680511 0.031021678 0.077663814 0.031356041 -453.0928 0 937400 -453.0928 -453.0928 0.0028654374 -0.00085718403 0.0055255469 0.0039279492 -453.0928 0 937500 -453.0928 -453.0928 0.00033599283 0.00029221384 0.00069129951 2.4465149e-05 -453.0928 0 937600 -453.0928 -453.0928 8.830658e-06 4.959577e-06 9.8970311e-06 1.1635366e-05 -453.0928 0 937700 -453.0928 -453.0928 1.4775581e-06 1.5717574e-06 1.3049817e-06 1.5559353e-06 -453.0928 0 937800 -453.0928 -453.0928 -1.1651047e-08 -4.77103e-08 -2.38745e-08 3.663166e-08 -453.0928 0 937900 -453.0928 -453.0928 -3.4259278e-08 -2.2885521e-08 -6.3833192e-08 -1.6059122e-08 -453.0928 0 937918 -453.0928 -453.0928 -7.0596119e-09 -8.2443452e-09 -2.1877223e-08 8.9427323e-09 -453.0928 0 Loop time of 1.05658 on 1 procs for 1383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.0918228 -453.092796132 -453.092796132 Force two-norm initial, final = 0.799433 2.69864e-11 Force max component initial, final = 0.694483 2.32306e-11 Final line search alpha, max atom move = 1 2.32306e-11 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84798 | 0.84798 | 0.84798 | 0.0 | 80.26 Neigh | 0.070823 | 0.070823 | 0.070823 | 0.0 | 6.70 Comm | 0.035849 | 0.035849 | 0.035849 | 0.0 | 3.39 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.12 Other | | 0.1004 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 180 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937918 -453.10223 -453.10223 -247.69904 -325.84916 -208.42849 -208.81948 -453.10223 0 938000 -453.10288 -453.10288 -2.764933 -0.94219179 -0.28619493 -7.0664124 -453.10288 0 938100 -453.10289 -453.10289 -0.92368741 -1.6706361 -1.8362303 0.73580422 -453.10289 0 938200 -453.10289 -453.10289 -0.0067886562 -0.071497644 -0.045228853 0.096360528 -453.10289 0 938300 -453.10289 -453.10289 -0.63720456 -1.1397836 -0.13632215 -0.63550793 -453.10289 0 938400 -453.10289 -453.10289 -0.25726471 -0.0077506003 -0.48400324 -0.28004031 -453.10289 0 938439 -453.10289 -453.10289 0.068349592 0.12727189 0.011858695 0.065918188 -453.10289 0 Loop time of 0.442636 on 1 procs for 521 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 = -453.102225138 -453.102894753 -453.102894753 Force two-norm initial, final = 0.479611 0.00016077 Force max component initial, final = 0.34607 0.000135173 Final line search alpha, max atom move = 1 0.000135173 Iterations, force evaluations = 521 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32667 | 0.32667 | 0.32667 | 0.0 | 73.80 Neigh | 0.060722 | 0.060722 | 0.060722 | 0.0 | 13.72 Comm | 0.016104 | 0.016104 | 0.016104 | 0.0 | 3.64 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.11 Other | | 0.03855 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 160 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938439 -453.1151 -453.1151 -129.20865 -99.877048 -198.7629 -88.985982 -453.1151 0 938500 -453.11555 -453.11555 2.8863544 4.7489448 4.9450609 -1.0349426 -453.11555 0 938600 -453.11556 -453.11556 -2.8905195 -3.0737477 -0.027911026 -5.5699 -453.11556 0 938700 -453.11556 -453.11556 -0.061202037 0.37060799 -0.13630468 -0.41790943 -453.11556 0 938765 -453.11556 -453.11556 -0.14540456 -0.11864678 -0.19827506 -0.11929183 -453.11556 0 Loop time of 0.278472 on 1 procs for 326 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 = -453.115100574 -453.115557784 -453.115557784 Force two-norm initial, final = 0.272395 0.000283695 Force max component initial, final = 0.21107 0.000210551 Final line search alpha, max atom move = 1 0.000210551 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21269 | 0.21269 | 0.21269 | 0.0 | 76.38 Neigh | 0.028967 | 0.028967 | 0.028967 | 0.0 | 10.40 Comm | 0.010106 | 0.010106 | 0.010106 | 0.0 | 3.63 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.12 Other | | 0.02633 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938765 -453.12686 -453.12686 210.02699 172.03547 -152.10894 610.15443 -453.12686 0 938800 -453.12754 -453.12754 123.77792 78.430866 48.147282 244.75561 -453.12754 0 938900 -453.12775 -453.12775 -8.2184632 23.348532 -23.642667 -24.361255 -453.12775 0 939000 -453.12777 -453.12777 -9.4117911 -20.299855 -14.769391 6.8338726 -453.12777 0 939100 -453.12778 -453.12778 -1.4527822 0.44909607 -6.753773 1.9463304 -453.12778 0 939200 -453.12779 -453.12779 3.0626333 3.8229188 4.0504123 1.3145688 -453.12779 0 939300 -453.12779 -453.12779 -0.42372205 -0.2179275 0.81736691 -1.8706055 -453.12779 0 939400 -453.12779 -453.12779 0.402107 2.8084721 0.77030545 -2.3724566 -453.12779 0 939500 -453.12779 -453.12779 0.18176276 0.63657305 -0.55094748 0.4596627 -453.12779 0 939600 -453.12779 -453.12779 0.39645624 0.19328797 0.10249286 0.89358788 -453.12779 0 939700 -453.12779 -453.12779 -0.003322038 -0.0038009897 -0.002118305 -0.0040468192 -453.12779 0 939800 -453.12779 -453.12779 -0.006114699 0.00071878716 -0.010496573 -0.0085663111 -453.12779 0 939900 -453.12779 -453.12779 -3.606683e-05 -5.3507487e-05 -4.3856668e-05 -1.0836334e-05 -453.12779 0 940000 -453.12779 -453.12779 -8.771213e-08 -2.2667383e-07 -1.8154875e-08 -1.8307682e-08 -453.12779 0 940100 -453.12779 -453.12779 8.7613405e-09 2.5164301e-08 -2.8177271e-08 2.9296991e-08 -453.12779 0 940200 -453.12779 -453.12779 -2.6350399e-09 -2.2816119e-09 -2.1051144e-09 -3.5183935e-09 -453.12779 0 940277 -453.12779 -453.12779 4.2918735e-10 9.8654327e-10 8.9797636e-10 -5.9695758e-10 -453.12779 0 Loop time of 1.22567 on 1 procs for 1512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.126857587 -453.127791705 -453.127791705 Force two-norm initial, final = 0.697632 2.48425e-12 Force max component initial, final = 0.647886 1.0476e-12 Final line search alpha, max atom move = 1 1.0476e-12 Iterations, force evaluations = 1512 3032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92055 | 0.92055 | 0.92055 | 0.0 | 75.11 Neigh | 0.14876 | 0.14876 | 0.14876 | 0.0 | 12.14 Comm | 0.044767 | 0.044767 | 0.044767 | 0.0 | 3.65 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.02 Modify | 0.0015676 | 0.0015676 | 0.0015676 | 0.0 | 0.13 Other | | 0.1097 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 400 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940277 -453.14098 -453.14098 16.60453 44.316815 -125.39772 130.8945 -453.14098 0 940300 -453.14124 -453.14124 -25.589584 -50.024916 6.2076499 -32.951486 -453.14124 0 940400 -453.14138 -453.14138 6.0119502 -4.072645 0.43327689 21.675219 -453.14138 0 940500 -453.1414 -453.1414 -27.706668 -20.744471 -18.933174 -43.442358 -453.1414 0 940600 -453.14146 -453.14146 0.40982066 7.1426397 5.8192566 -11.732434 -453.14146 0 940700 -453.14146 -453.14146 -0.73399126 -0.43561537 0.57418562 -2.340544 -453.14146 0 940800 -453.14146 -453.14146 2.674673 2.7924709 2.9706527 2.2608954 -453.14146 0 940900 -453.14146 -453.14146 -6.3247903 -8.6398102 -4.9621651 -5.3723956 -453.14146 0 941000 -453.14146 -453.14146 2.0084487 4.7042387 0.12568809 1.1954194 -453.14146 0 941100 -453.14147 -453.14147 -0.22104315 0.025644897 -1.063581 0.37480668 -453.14147 0 941200 -453.14147 -453.14147 -0.17963362 0.49826252 -0.25826556 -0.77889783 -453.14147 0 941300 -453.14147 -453.14147 0.15787282 -0.017648677 0.12749798 0.36376917 -453.14147 0 941400 -453.14147 -453.14147 -0.0053568558 -0.0057378715 -0.0042338678 -0.0060988282 -453.14147 0 941500 -453.14147 -453.14147 -0.016431268 0.0031544378 -0.040276987 -0.012171256 -453.14147 0 941600 -453.14147 -453.14147 -0.00063875323 -0.0013792315 0.00028997386 -0.00082700204 -453.14147 0 941700 -453.14147 -453.14147 -3.616125e-06 -2.4608843e-06 -2.1026044e-06 -6.2848862e-06 -453.14147 0 941800 -453.14147 -453.14147 2.5475061e-07 2.661879e-07 8.970487e-08 4.0835907e-07 -453.14147 0 941890 -453.14147 -453.14147 -9.563208e-09 8.357766e-09 -2.9741544e-08 -7.3058454e-09 -453.14147 0 Loop time of 1.24784 on 1 procs for 1613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.140979697 -453.141466705 -453.141466705 Force two-norm initial, final = 0.209099 3.39718e-11 Force max component initial, final = 0.139 3.15846e-11 Final line search alpha, max atom move = 1 3.15846e-11 Iterations, force evaluations = 1613 3235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95401 | 0.95401 | 0.95401 | 0.0 | 76.45 Neigh | 0.13262 | 0.13262 | 0.13262 | 0.0 | 10.63 Comm | 0.044864 | 0.044864 | 0.044864 | 0.0 | 3.60 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.03 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.12 Other | | 0.1145 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 362 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941890 -453.15951 -453.15951 -395.07456 -90.892405 -247.342 -846.98928 -453.15951 0 941900 -453.16088 -453.16088 50.50625 27.613289 0.40578552 123.49968 -453.16088 0 942000 -453.16224 -453.16224 -4.7712868 -9.7056961 -12.606498 7.9983341 -453.16224 0 942100 -453.16242 -453.16242 7.8628673 15.445364 14.931917 -6.78868 -453.16242 0 942200 -453.16248 -453.16248 -10.080534 10.010617 -9.0281608 -31.224057 -453.16248 0 942300 -453.16249 -453.16249 -24.757198 -14.140052 -27.966172 -32.165369 -453.16249 0 942400 -453.1625 -453.1625 -6.7048732 -4.6225132 -3.8391804 -11.652926 -453.1625 0 942500 -453.1625 -453.1625 -3.323895 -4.316196 -4.3107577 -1.3447313 -453.1625 0 942600 -453.16251 -453.16251 -9.5616271 -0.753125 -12.133197 -15.79856 -453.16251 0 942700 -453.16252 -453.16252 1.6888234 1.6280423 3.0294165 0.40901132 -453.16252 0 942800 -453.16252 -453.16252 1.1706532 1.5789716 1.705433 0.22755495 -453.16252 0 942900 -453.16252 -453.16252 0.65392818 0.45872982 0.30655937 1.1964954 -453.16252 0 943000 -453.16252 -453.16252 2.6259988 2.0901954 1.9815324 3.8062685 -453.16252 0 943100 -453.16252 -453.16252 0.32628001 0.33701936 0.12024568 0.52157497 -453.16252 0 943200 -453.16252 -453.16252 0.0011968324 0.0011710784 0.0018368478 0.00058257094 -453.16252 0 943300 -453.16252 -453.16252 1.1471893e-05 0.00017577712 0.00025148453 -0.00039284597 -453.16252 0 943400 -453.16252 -453.16252 6.2128147e-06 7.309495e-06 7.9689419e-06 3.3600072e-06 -453.16252 0 943479 -453.16252 -453.16252 4.1607479e-07 6.6780214e-07 -6.0691954e-07 1.1873418e-06 -453.16252 0 Loop time of 1.33427 on 1 procs for 1589 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 = -453.159509936 -453.162520512 -453.162520512 Force two-norm initial, final = 0.951544 1.59601e-09 Force max component initial, final = 0.8994 1.26116e-09 Final line search alpha, max atom move = 1 1.26116e-09 Iterations, force evaluations = 1589 3211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93655 | 0.93655 | 0.93655 | 0.0 | 70.19 Neigh | 0.23341 | 0.23341 | 0.23341 | 0.0 | 17.49 Comm | 0.051871 | 0.051871 | 0.051871 | 0.0 | 3.89 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.02 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.11 Other | | 0.1107 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 621 Dangerous builds = 448 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943479 -453.17098 -453.17098 103.91285 264.09628 -128.29221 175.93447 -453.17098 0 943500 -453.17121 -453.17121 8.1989553 10.985283 12.752804 0.85877888 -453.17121 0 943600 -453.17131 -453.17131 51.524461 27.96294 1.6885357 124.92191 -453.17131 0 943700 -453.17134 -453.17134 -8.2767875 -4.1696299 -6.5551735 -14.105559 -453.17134 0 943800 -453.17134 -453.17134 -3.5997257 -4.1907118 -4.3356133 -2.272852 -453.17134 0 943900 -453.17134 -453.17134 -19.607514 -15.372749 -11.075209 -32.374585 -453.17134 0 944000 -453.17135 -453.17135 -0.54580453 -1.4346092 0.055816662 -0.25862107 -453.17135 0 944100 -453.17135 -453.17135 -0.51670247 -0.67680135 -0.65437155 -0.21893452 -453.17135 0 944200 -453.17135 -453.17135 -0.064708199 0.11402 0.30909622 -0.61724081 -453.17135 0 944300 -453.17135 -453.17135 -0.034922743 -0.042221814 -0.087035944 0.024489528 -453.17135 0 944400 -453.17135 -453.17135 0.013448786 0.12652065 -0.056550356 -0.029623939 -453.17135 0 944500 -453.17135 -453.17135 0.005764485 0.0045934499 0.00058798196 0.012112023 -453.17135 0 944600 -453.17135 -453.17135 -0.003671342 -0.004040223 -0.003507389 -0.0034664139 -453.17135 0 944700 -453.17135 -453.17135 2.2898349e-06 -2.7454513e-05 3.3793407e-05 5.306103e-07 -453.17135 0 944800 -453.17135 -453.17135 5.0660555e-07 4.8271695e-07 5.3438538e-07 5.0271433e-07 -453.17135 0 944900 -453.17135 -453.17135 -2.1745171e-07 -1.3602313e-07 -1.6589772e-07 -3.5043427e-07 -453.17135 0 944943 -453.17135 -453.17135 -1.7810603e-08 -6.9646024e-09 -1.5716744e-08 -3.0750463e-08 -453.17135 0 Loop time of 1.16443 on 1 procs for 1464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.170977681 -453.171351867 -453.171351867 Force two-norm initial, final = 0.366815 4.3093e-11 Force max component initial, final = 0.280378 3.26486e-11 Final line search alpha, max atom move = 1 3.26486e-11 Iterations, force evaluations = 1464 2954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87027 | 0.87027 | 0.87027 | 0.0 | 74.74 Neigh | 0.14541 | 0.14541 | 0.14541 | 0.0 | 12.49 Comm | 0.043039 | 0.043039 | 0.043039 | 0.0 | 3.70 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.12 Other | | 0.1041 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 380 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944943 -453.17116 -453.17116 177.00751 371.45223 -114.00791 273.57821 -453.17116 0 945000 -453.17209 -453.17209 -8.1778897 -5.9748788 -5.2005044 -13.358286 -453.17209 0 945100 -453.17222 -453.17222 10.086946 15.417706 17.727523 -2.8843914 -453.17222 0 945200 -453.17224 -453.17224 -0.54101192 -5.3116015 -7.3182649 11.006831 -453.17224 0 945300 -453.17225 -453.17225 -11.018206 -6.6632836 -9.3835262 -17.007807 -453.17225 0 945400 -453.17226 -453.17226 0.78605551 3.2262202 3.7271107 -4.5951643 -453.17226 0 945500 -453.17227 -453.17227 -2.7554864 -3.6076555 -3.9499015 -0.70890225 -453.17227 0 945600 -453.17228 -453.17228 0.59890813 1.0378669 1.2419539 -0.48309643 -453.17228 0 945700 -453.17228 -453.17228 0.63446826 1.3772128 0.26559113 0.26060081 -453.17228 0 945800 -453.17228 -453.17228 -1.0091424 -0.7390709 -0.92172579 -1.3666306 -453.17228 0 945898 -453.17228 -453.17228 -0.037850738 0.029126176 -0.057493961 -0.08518443 -453.17228 0 Loop time of 0.855179 on 1 procs for 955 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 = -453.171162412 -453.172278296 -453.172278296 Force two-norm initial, final = 0.509419 0.00011384 Force max component initial, final = 0.394342 9.04261e-05 Final line search alpha, max atom move = 1 9.04261e-05 Iterations, force evaluations = 955 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56599 | 0.56599 | 0.56599 | 0.0 | 66.18 Neigh | 0.18536 | 0.18536 | 0.18536 | 0.0 | 21.67 Comm | 0.035156 | 0.035156 | 0.035156 | 0.0 | 4.11 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.10 Other | | 0.06762 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 506 Dangerous builds = 388 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945898 -453.1622 -453.1622 -43.529578 193.75182 -79.279633 -245.06092 -453.1622 0 945900 -453.16225 -453.16225 16.187529 -17.222883 -20.595742 86.381213 -453.16225 0 946000 -453.1626 -453.1626 -3.8823672 15.259324 8.0209212 -34.927347 -453.1626 0 946100 -453.16261 -453.16261 -7.3934766 -6.3446522 -6.6876624 -9.1481152 -453.16261 0 946200 -453.16262 -453.16262 6.2601148 9.023061 9.6940636 0.06321988 -453.16262 0 946300 -453.16263 -453.16263 -2.8136091 -4.5410886 1.6058317 -5.5055704 -453.16263 0 946400 -453.16263 -453.16263 -1.5291448 -3.2807901 0.63369615 -1.9403405 -453.16263 0 946500 -453.16263 -453.16263 5.2986369 3.2212718 2.5583204 10.116319 -453.16263 0 946600 -453.16263 -453.16263 -0.15470978 -0.40226393 0.056055382 -0.11792078 -453.16263 0 946700 -453.16263 -453.16263 0.003890145 -0.049096438 0.034162011 0.026604862 -453.16263 0 946800 -453.16263 -453.16263 -0.0014871086 -0.00091464213 -0.006066868 0.0025201843 -453.16263 0 946837 -453.16263 -453.16263 0.00048441205 0.0005564725 0.00051215692 0.00038460674 -453.16263 0 Loop time of 0.800853 on 1 procs for 939 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 = -453.162200505 -453.162629515 -453.162629515 Force two-norm initial, final = 0.351208 3.08376e-06 Force max component initial, final = 0.260197 8.54656e-07 Final line search alpha, max atom move = 1 8.54656e-07 Iterations, force evaluations = 939 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57717 | 0.57717 | 0.57717 | 0.0 | 72.07 Neigh | 0.12144 | 0.12144 | 0.12144 | 0.0 | 15.16 Comm | 0.030549 | 0.030549 | 0.030549 | 0.0 | 3.81 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.11 Other | | 0.07062 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 333 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946837 -453.12799 -453.12799 213.48656 297.88976 30.816938 311.75298 -453.12799 0 946900 -453.1292 -453.1292 15.569163 30.342069 35.096011 -18.730592 -453.1292 0 947000 -453.12922 -453.12922 17.060047 25.519693 21.671592 3.9888552 -453.12922 0 947100 -453.12923 -453.12923 0.44573279 0.6257821 0.033732902 0.67768338 -453.12923 0 947200 -453.12923 -453.12923 -0.093828948 -0.35122803 -0.2429039 0.31264508 -453.12923 0 947300 -453.12923 -453.12923 -0.13671272 -0.23173198 -0.12145515 -0.056951019 -453.12923 0 947400 -453.12923 -453.12923 0.020628569 0.016469949 0.021101537 0.024314221 -453.12923 0 947406 -453.12923 -453.12923 0.031310659 0.02838506 0.02965818 0.035888739 -453.12923 0 Loop time of 0.563819 on 1 procs for 569 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 = -453.127989329 -453.129231598 -453.129231598 Force two-norm initial, final = 0.483506 5.86269e-05 Force max component initial, final = 0.331 3.81041e-05 Final line search alpha, max atom move = 1 3.81041e-05 Iterations, force evaluations = 569 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.399 | 0.399 | 0.399 | 0.0 | 70.77 Neigh | 0.07801 | 0.07801 | 0.07801 | 0.0 | 13.84 Comm | 0.023831 | 0.023831 | 0.023831 | 0.0 | 4.23 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.11 Other | | 0.06223 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 188 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 : 947406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947406 -453.07091 -453.07091 339.43352 312.92422 141.73236 563.64397 -453.07091 0 947500 -453.07353 -453.07353 -17.590964 -17.525321 1.0698619 -36.317434 -453.07353 0 947600 -453.07356 -453.07356 19.629517 5.267813 20.933282 32.687456 -453.07356 0 947700 -453.07356 -453.07356 1.0342418 -0.63990529 1.8351887 1.9074419 -453.07356 0 947800 -453.07356 -453.07356 1.7961447 0.28847533 0.75059167 4.3493671 -453.07356 0 947900 -453.07356 -453.07356 0.036479278 -0.33026937 0.10740444 0.33230277 -453.07356 0 948000 -453.07356 -453.07356 0.024395532 -0.00078018619 -0.040520566 0.11448735 -453.07356 0 948100 -453.07357 -453.07357 -0.0011942107 -0.0063194937 0.0023355173 0.00040134422 -453.07357 0 948200 -453.07357 -453.07357 -0.004166695 0.0046600988 -0.0052774842 -0.0118827 -453.07357 0 948300 -453.07357 -453.07357 0.0051334233 0.0047807818 0.0037732184 0.0068462698 -453.07357 0 948400 -453.07357 -453.07357 -6.4280137e-05 0.0011384076 0.00064859178 -0.0019798398 -453.07357 0 948412 -453.07357 -453.07357 0.00075620645 0.0028952632 0.0012941527 -0.0019207965 -453.07357 0 Loop time of 0.762459 on 1 procs for 1006 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.070911577 -453.073565124 -453.073565124 Force two-norm initial, final = 0.732539 4.16903e-06 Force max component initial, final = 0.598509 3.07495e-06 Final line search alpha, max atom move = 1 3.07495e-06 Iterations, force evaluations = 1006 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60208 | 0.60208 | 0.60208 | 0.0 | 78.97 Neigh | 0.061269 | 0.061269 | 0.061269 | 0.0 | 8.04 Comm | 0.026299 | 0.026299 | 0.026299 | 0.0 | 3.45 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.12 Other | | 0.07175 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 149 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948412 -452.99934 -452.99934 594.74692 537.40846 379.11387 867.71844 -452.99934 0 948500 -453.00456 -453.00456 43.363478 51.920227 53.394493 24.775715 -453.00456 0 948600 -453.00473 -453.00473 79.894823 53.74983 71.742614 114.19202 -453.00473 0 948700 -453.00476 -453.00476 -3.8024195 -2.5816294 -2.2528156 -6.5728136 -453.00476 0 948800 -453.00477 -453.00477 -1.0406338 4.0002396 5.7757774 -12.897918 -453.00477 0 948900 -453.00478 -453.00478 -1.0353872 -4.6958272 -2.7096371 4.2993027 -453.00478 0 949000 -453.00478 -453.00478 0.53636721 0.27420408 1.6687495 -0.33385196 -453.00478 0 949100 -453.00478 -453.00478 -0.39705477 -0.71295284 0.17477403 -0.65298549 -453.00478 0 949200 -453.00478 -453.00478 -0.20084702 0.05066341 -0.4255311 -0.22767337 -453.00478 0 949300 -453.00478 -453.00478 -0.076611186 -0.064811027 -0.055728476 -0.10929406 -453.00478 0 949400 -453.00478 -453.00478 -0.010208547 -0.012808349 0.0065186494 -0.024335943 -453.00478 0 949500 -453.00478 -453.00478 0.014739313 0.03279564 -0.0011193106 0.012541608 -453.00478 0 949600 -453.00478 -453.00478 0.0049667116 0.0039093499 -0.0064527591 0.017443544 -453.00478 0 949700 -453.00478 -453.00478 0.0014196813 0.0039990155 0.0027092159 -0.0024491874 -453.00478 0 949800 -453.00478 -453.00478 0.0020611685 0.0053095698 0.0036166352 -0.0027426994 -453.00478 0 949900 -453.00478 -453.00478 2.9583404e-05 6.4180536e-05 6.7013471e-05 -4.2443795e-05 -453.00478 0 950000 -453.00478 -453.00478 2.1367972e-08 -2.3023153e-08 3.0888586e-08 5.6238483e-08 -453.00478 0 950100 -453.00478 -453.00478 2.1369016e-08 5.4640837e-08 -2.1265394e-08 3.0731604e-08 -453.00478 0 950200 -453.00478 -453.00478 -1.7357801e-09 -1.1901643e-09 2.8044339e-10 -4.2976194e-09 -453.00478 0 950250 -453.00478 -453.00478 9.8064282e-10 1.473634e-09 1.5123435e-09 -4.4049091e-11 -453.00478 0 Loop time of 1.57004 on 1 procs for 1838 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 = -452.999337047 -453.004778383 -453.004778383 Force two-norm initial, final = 1.19146 3.1156e-12 Force max component initial, final = 0.921564 1.60675e-12 Final line search alpha, max atom move = 1 1.60675e-12 Iterations, force evaluations = 1838 3693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1723 | 1.1723 | 1.1723 | 0.0 | 74.67 Neigh | 0.19292 | 0.19292 | 0.19292 | 0.0 | 12.29 Comm | 0.057966 | 0.057966 | 0.057966 | 0.0 | 3.69 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.02 Modify | 0.0017445 | 0.0017445 | 0.0017445 | 0.0 | 0.11 Other | | 0.1447 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 482 Dangerous builds = 392 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950250 -452.92328 -452.92328 314.05244 4.7002291 114.70394 822.75315 -452.92328 0 950300 -452.92739 -452.92739 0.40112761 -6.2504984 -10.430137 17.884019 -452.92739 0 950400 -452.92773 -452.92773 -0.055284098 -5.5087819 4.4536796 0.88925006 -452.92773 0 950500 -452.92779 -452.92779 -12.248043 -40.907699 -6.2179207 10.381489 -452.92779 0 950600 -452.92781 -452.92781 2.857225 2.7750321 2.6851956 3.1114475 -452.92781 0 950700 -452.92782 -452.92782 0.097971336 -3.4596266 5.8033493 -2.0498087 -452.92782 0 950800 -452.92782 -452.92782 -0.47671825 -0.88271118 -1.3372308 0.7897872 -452.92782 0 950900 -452.92782 -452.92782 0.34071429 0.45836467 0.046459447 0.51731875 -452.92782 0 951000 -452.92782 -452.92782 0.1217804 0.091913817 0.22268995 0.050737426 -452.92782 0 951100 -452.92782 -452.92782 -0.0019794348 0.0065512219 -0.0089062167 -0.0035833097 -452.92782 0 951200 -452.92782 -452.92782 -0.00017003804 0.00079764256 -0.00047245298 -0.00083530369 -452.92782 0 951300 -452.92782 -452.92782 -4.9613069e-05 -0.00015044791 0.0002260943 -0.0002244856 -452.92782 0 951400 -452.92782 -452.92782 5.3847554e-08 -1.376773e-07 3.4084593e-07 -4.1625966e-08 -452.92782 0 951500 -452.92782 -452.92782 -1.0474304e-07 -1.3052826e-07 -9.0499653e-08 -9.3201213e-08 -452.92782 0 951510 -452.92782 -452.92782 2.0366015e-08 8.7840461e-09 1.1735418e-08 4.0578581e-08 -452.92782 0 Loop time of 1.01454 on 1 procs for 1260 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 = -452.923277414 -452.927818167 -452.927818167 Force two-norm initial, final = 0.916729 4.76387e-11 Force max component initial, final = 0.874131 4.30972e-11 Final line search alpha, max atom move = 1 4.30972e-11 Iterations, force evaluations = 1260 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75118 | 0.75118 | 0.75118 | 0.0 | 74.04 Neigh | 0.13369 | 0.13369 | 0.13369 | 0.0 | 13.18 Comm | 0.037855 | 0.037855 | 0.037855 | 0.0 | 3.73 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.11 Other | | 0.09045 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 354 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951510 -452.83831 -452.83831 502.84299 158.03306 286.3644 1064.1315 -452.83831 0 951600 -452.8452 -452.8452 66.264556 103.62785 102.32789 -7.1620697 -452.8452 0 951700 -452.84541 -452.84541 7.4725029 12.575793 10.042676 -0.20096056 -452.84541 0 951800 -452.84546 -452.84546 11.932666 12.257399 -18.143741 41.684339 -452.84546 0 951900 -452.84547 -452.84547 50.479847 45.90626 46.074974 59.458306 -452.84547 0 952000 -452.84548 -452.84548 -4.6209269 -0.086148344 -0.22584233 -13.55079 -452.84548 0 952100 -452.84549 -452.84549 1.3564315 1.5858691 1.0555401 1.4278852 -452.84549 0 952200 -452.84549 -452.84549 0.18197235 0.27484782 0.46877666 -0.19770744 -452.84549 0 952300 -452.84549 -452.84549 -1.1131826 -1.3471255 -0.73302639 -1.259396 -452.84549 0 952400 -452.84549 -452.84549 -0.099431239 -0.16172596 -0.052538809 -0.084028945 -452.84549 0 952500 -452.84549 -452.84549 -0.050231516 -0.076865791 4.4241992e-05 -0.073872998 -452.84549 0 952514 -452.84549 -452.84549 -0.010948686 -0.017283563 -0.00013947844 -0.015423018 -452.84549 0 Loop time of 0.909066 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.838308137 -452.845488313 -452.845488313 Force two-norm initial, final = 1.21743 3.36996e-05 Force max component initial, final = 1.13085 1.83786e-05 Final line search alpha, max atom move = 1 1.83786e-05 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58923 | 0.58923 | 0.58923 | 0.0 | 64.82 Neigh | 0.21063 | 0.21063 | 0.21063 | 0.0 | 23.17 Comm | 0.038103 | 0.038103 | 0.038103 | 0.0 | 4.19 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.10 Other | | 0.07005 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 568 Dangerous builds = 445 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952514 -452.76019 -452.76019 627.99356 446.4711 401.14268 1036.3669 -452.76019 0 952600 -452.76802 -452.76802 -54.415573 -19.66755 -50.564443 -93.014727 -452.76802 0 952700 -452.7682 -452.7682 -3.5458857 -18.832304 -11.836669 20.031316 -452.7682 0 952800 -452.76823 -452.76823 -17.389676 11.002212 -21.159969 -42.01127 -452.76823 0 952900 -452.76828 -452.76828 20.952765 2.0090294 20.633446 40.21582 -452.76828 0 953000 -452.76828 -452.76828 -2.5933648 2.7991082 -0.47951501 -10.099688 -452.76828 0 953100 -452.76829 -452.76829 0.50749949 0.11106212 0.090075774 1.3213606 -452.76829 0 953200 -452.76829 -452.76829 -7.3409683 -10.841386 -4.3622333 -6.819286 -452.76829 0 953300 -452.76829 -452.76829 0.058654487 0.32411879 -0.36956446 0.22140914 -452.76829 0 953400 -452.76829 -452.76829 0.057937106 0.02041677 0.11491807 0.038476475 -452.76829 0 953500 -452.76829 -452.76829 0.068941895 0.0052243824 0.10401591 0.097585393 -452.76829 0 953600 -452.76829 -452.76829 -0.050315348 -0.050657905 -0.11642024 0.016132097 -452.76829 0 953700 -452.76829 -452.76829 -0.076337704 0.06845571 -0.24345767 -0.054011149 -452.76829 0 953800 -452.76829 -452.76829 -0.077852966 -0.008100867 -0.094103119 -0.13135491 -452.76829 0 953900 -452.76829 -452.76829 -0.0029715786 -0.0025761947 0.0015279659 -0.0078665071 -452.76829 0 954000 -452.76829 -452.76829 -0.0063368884 -0.0062643459 -0.0062383566 -0.0065079626 -452.76829 0 954100 -452.76829 -452.76829 -0.0020756561 -0.0017901727 -0.0019493063 -0.0024874894 -452.76829 0 954200 -452.76829 -452.76829 -0.0023544257 -0.0027141944 -0.0020937878 -0.0022552949 -452.76829 0 954300 -452.76829 -452.76829 -0.00011903175 -0.00063736357 -0.00060332169 0.00088359002 -452.76829 0 954400 -452.76829 -452.76829 -4.1251893e-06 -1.3291059e-05 7.9666366e-06 -7.0511457e-06 -452.76829 0 954415 -452.76829 -452.76829 1.3675194e-06 -2.0461671e-06 -1.8797011e-05 2.4945737e-05 -452.76829 0 Loop time of 1.40892 on 1 procs for 1901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.760193998 -452.768293134 -452.768293134 Force two-norm initial, final = 1.30828 4.0021e-08 Force max component initial, final = 1.1017 2.65155e-08 Final line search alpha, max atom move = 1 2.65155e-08 Iterations, force evaluations = 1901 3802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0682 | 1.0682 | 1.0682 | 0.0 | 75.82 Neigh | 0.16535 | 0.16535 | 0.16535 | 0.0 | 11.74 Comm | 0.050895 | 0.050895 | 0.050895 | 0.0 | 3.61 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.02 Modify | 0.0016139 | 0.0016139 | 0.0016139 | 0.0 | 0.11 Other | | 0.1225 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 478 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954415 -452.75839 -452.75839 -109.10402 41.526359 -198.54249 -170.29592 -452.75839 0 954500 -452.75852 -452.75852 57.25295 61.587174 62.556413 47.615261 -452.75852 0 954600 -452.75853 -452.75853 -9.2244316 -10.639619 -14.275905 -2.7577708 -452.75853 0 954700 -452.75853 -452.75853 -0.48260034 0.93811815 -0.46858192 -1.9173373 -452.75853 0 954800 -452.75854 -452.75854 0.28376573 -0.011247275 0.39071856 0.4718259 -452.75854 0 954900 -452.75854 -452.75854 -0.020430952 -0.050197216 -0.096922266 0.085826624 -452.75854 0 955000 -452.75854 -452.75854 -0.3970338 -0.094660232 -0.64947786 -0.44696332 -452.75854 0 955100 -452.75854 -452.75854 -0.0050505611 -0.008604618 0.0086534518 -0.015200517 -452.75854 0 955200 -452.75854 -452.75854 5.4944858e-05 0.00011147818 5.9292334e-05 -5.9359438e-06 -452.75854 0 955300 -452.75854 -452.75854 7.2506933e-06 -1.9378747e-05 2.3425765e-05 1.7705061e-05 -452.75854 0 955344 -452.75854 -452.75854 -2.4486694e-06 3.9789563e-06 -3.3041331e-08 -1.1291923e-05 -452.75854 0 Loop time of 0.7309 on 1 procs for 929 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.758391584 -452.758538264 -452.758538264 Force two-norm initial, final = 0.283497 1.29432e-08 Force max component initial, final = 0.211167 1.20101e-08 Final line search alpha, max atom move = 1 1.20101e-08 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56157 | 0.56157 | 0.56157 | 0.0 | 76.83 Neigh | 0.075318 | 0.075318 | 0.075318 | 0.0 | 10.30 Comm | 0.026019 | 0.026019 | 0.026019 | 0.0 | 3.56 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.12 Other | | 0.06696 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 204 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955344 -452.68454 -452.68454 304.23875 -9.8502313 189.36114 733.20534 -452.68454 0 955400 -452.6875 -452.6875 -2.9441333 6.6303343 2.7292231 -18.191957 -452.6875 0 955500 -452.68766 -452.68766 0.62425525 0.84841766 -5.2643027 6.2886508 -452.68766 0 955600 -452.68768 -452.68768 -1.640925 -3.1558811 -1.6822382 -0.084655619 -452.68768 0 955700 -452.68768 -452.68768 -1.0084109 -1.20544 -0.57011716 -1.2496755 -452.68768 0 955800 -452.68768 -452.68768 -0.10578413 -0.006700648 -0.76308043 0.45242868 -452.68768 0 955900 -452.68768 -452.68768 0.068375522 0.23716916 -0.12329013 0.091247531 -452.68768 0 956000 -452.68768 -452.68768 0.061755942 -0.016215951 0.11206283 0.089420945 -452.68768 0 956100 -452.68768 -452.68768 -0.035053103 -0.0094949731 -0.016028334 -0.079636002 -452.68768 0 956200 -452.68768 -452.68768 0.010049176 0.020777499 0.0087535398 0.0006164903 -452.68768 0 956267 -452.68768 -452.68768 -0.0013643187 -0.00012449423 -0.00099570896 -0.0029727529 -452.68768 0 Loop time of 0.732228 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.684535047 -452.687683662 -452.687683662 Force two-norm initial, final = 0.835104 4.28423e-06 Force max component initial, final = 0.779782 3.16109e-06 Final line search alpha, max atom move = 1 3.16109e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54869 | 0.54869 | 0.54869 | 0.0 | 74.93 Neigh | 0.09295 | 0.09295 | 0.09295 | 0.0 | 12.69 Comm | 0.02663 | 0.02663 | 0.02663 | 0.0 | 3.64 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.11 Other | | 0.06295 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 242 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956267 -452.61792 -452.61792 366.3408 75.496103 304.0992 719.4271 -452.61792 0 956300 -452.62066 -452.62066 15.519409 22.619571 29.720442 -5.7817882 -452.62066 0 956400 -452.6209 -452.6209 -8.9967477 -21.881626 6.4085876 -11.517205 -452.6209 0 956500 -452.62093 -452.62093 -1.8406752 -2.7153193 -2.8154778 0.0087714304 -452.62093 0 956600 -452.62093 -452.62093 0.45371809 1.1125904 -0.0078251855 0.25638906 -452.62093 0 956700 -452.62093 -452.62093 -0.42868367 -0.46959722 -0.4121333 -0.40432051 -452.62093 0 956741 -452.62093 -452.62093 0.02901571 0.016741212 0.028576335 0.041729583 -452.62093 0 Loop time of 0.391166 on 1 procs for 474 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 = -452.617923649 -452.620926758 -452.620926758 Force two-norm initial, final = 0.861473 8.66359e-05 Force max component initial, final = 0.765274 4.43865e-05 Final line search alpha, max atom move = 1 4.43865e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28183 | 0.28183 | 0.28183 | 0.0 | 72.05 Neigh | 0.061116 | 0.061116 | 0.061116 | 0.0 | 15.62 Comm | 0.014588 | 0.014588 | 0.014588 | 0.0 | 3.73 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.11 Other | | 0.03312 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 171 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956741 -452.56095 -452.56095 403.05292 101.23205 437.24694 670.67978 -452.56095 0 956800 -452.56321 -452.56321 0.78073474 -2.6387533 -3.3557037 8.3366613 -452.56321 0 956900 -452.56328 -452.56328 -1.9927232 -3.7135209 -3.5710559 1.3064072 -452.56328 0 957000 -452.56329 -452.56329 0.52652048 0.83152956 0.48688726 0.26114464 -452.56329 0 957100 -452.56329 -452.56329 -0.064636054 -0.013465152 -0.12699149 -0.053451517 -452.56329 0 957200 -452.56329 -452.56329 -0.044404612 -0.055798066 -0.12318742 0.045771652 -452.56329 0 957300 -452.56329 -452.56329 0.00092453042 0.00066440103 0.0011313841 0.00097780612 -452.56329 0 957400 -452.56329 -452.56329 -5.5808065e-05 -0.00020588541 0.00020413705 -0.00016567584 -452.56329 0 957500 -452.56329 -452.56329 7.7250235e-09 -1.0370644e-05 9.3540346e-06 1.0397849e-06 -452.56329 0 957600 -452.56329 -452.56329 -1.5423585e-08 -1.5470753e-08 -1.2003123e-08 -1.8796879e-08 -452.56329 0 957700 -452.56329 -452.56329 2.1193039e-08 8.2448435e-10 2.4856537e-08 3.7898097e-08 -452.56329 0 957800 -452.56329 -452.56329 2.1504336e-10 1.3995479e-09 -4.8596653e-10 -2.6845132e-10 -452.56329 0 957811 -452.56329 -452.56329 1.1531524e-09 4.7492797e-09 -5.8596093e-10 -7.0386154e-10 -452.56329 0 Loop time of 0.818841 on 1 procs for 1070 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 = -452.560952989 -452.563289166 -452.563289166 Force two-norm initial, final = 0.880647 5.24036e-12 Force max component initial, final = 0.713587 5.05511e-12 Final line search alpha, max atom move = 1 5.05511e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65585 | 0.65585 | 0.65585 | 0.0 | 80.10 Neigh | 0.056077 | 0.056077 | 0.056077 | 0.0 | 6.85 Comm | 0.028073 | 0.028073 | 0.028073 | 0.0 | 3.43 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.12 Other | | 0.07763 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 161 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 : 957811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957811 -452.51147 -452.51147 145.02972 7.711233 5.7210394 421.65688 -452.51147 0 957900 -452.51241 -452.51241 -3.099156 -1.9995346 -0.16494994 -7.1329833 -452.51241 0 958000 -452.51243 -452.51243 -2.4841317 -3.3706258 -2.9104326 -1.1713366 -452.51243 0 958100 -452.51243 -452.51243 5.576907 4.5360138 6.5110859 5.6836213 -452.51243 0 958200 -452.51243 -452.51243 0.51804381 0.52274985 -1.0847745 2.116156 -452.51243 0 958300 -452.51243 -452.51243 -0.32370904 -0.30190711 -0.55155702 -0.11766299 -452.51243 0 958400 -452.51243 -452.51243 0.02187875 0.017859772 0.034249716 0.013526761 -452.51243 0 958500 -452.51243 -452.51243 0.0016099957 -0.0034210963 0.0072366531 0.0010144303 -452.51243 0 958600 -452.51243 -452.51243 -0.00025917888 -0.00026938121 0.00029481622 -0.00080297165 -452.51243 0 958700 -452.51243 -452.51243 -1.6772571e-06 -1.939555e-05 -4.6689645e-06 1.9032743e-05 -452.51243 0 958800 -452.51243 -452.51243 -1.6391338e-06 -1.44684e-07 -3.4914883e-06 -1.2812291e-06 -452.51243 0 958830 -452.51243 -452.51243 -1.3701177e-06 -1.30384e-06 -1.3682965e-06 -1.4382165e-06 -452.51243 0 Loop time of 0.778138 on 1 procs for 1019 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 = -452.511472915 -452.512432751 -452.512432751 Force two-norm initial, final = 0.464845 2.82262e-09 Force max component initial, final = 0.448731 1.53038e-09 Final line search alpha, max atom move = 1 1.53038e-09 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61066 | 0.61066 | 0.61066 | 0.0 | 78.48 Neigh | 0.056321 | 0.056321 | 0.056321 | 0.0 | 7.24 Comm | 0.038671 | 0.038671 | 0.038671 | 0.0 | 4.97 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.12 Other | | 0.0714 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958830 -452.46674 -452.46674 200.79864 67.931713 157.60107 376.86315 -452.46674 0 958900 -452.46753 -452.46753 -45.328062 -52.968053 -44.600745 -38.415389 -452.46753 0 959000 -452.46756 -452.46756 3.0556166 2.6780807 4.3660179 2.122751 -452.46756 0 959100 -452.46756 -452.46756 0.087512315 0.090462947 0.12870043 0.043373566 -452.46756 0 959200 -452.46756 -452.46756 -0.14802764 -0.094812878 -0.15387542 -0.19539462 -452.46756 0 959300 -452.46756 -452.46756 0.037667414 0.034035761 0.052160994 0.026805487 -452.46756 0 959400 -452.46756 -452.46756 -0.022029935 0.019591278 -0.077154051 -0.0085270317 -452.46756 0 959445 -452.46756 -452.46756 0.0035891991 0.016629098 -0.0043783088 -0.0014831916 -452.46756 0 Loop time of 0.518976 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 = -452.466744841 -452.467557122 -452.467557122 Force two-norm initial, final = 0.454036 2.20176e-05 Force max component initial, final = 0.401099 1.77019e-05 Final line search alpha, max atom move = 1 1.77019e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39089 | 0.39089 | 0.39089 | 0.0 | 75.32 Neigh | 0.06101 | 0.06101 | 0.06101 | 0.0 | 11.76 Comm | 0.018932 | 0.018932 | 0.018932 | 0.0 | 3.65 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.11 Other | | 0.04744 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 160 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959445 -452.43344 -452.43344 -71.254475 1.3340222 -327.63279 112.53534 -452.43344 0 959500 -452.43356 -452.43356 -16.02112 -26.809268 -15.986838 -5.2672545 -452.43356 0 959600 -452.43356 -452.43356 3.1258655 4.2216569 -0.79144576 5.9473853 -452.43356 0 959700 -452.43356 -452.43356 0.25956175 0.45052947 0.12073058 0.2074252 -452.43356 0 959800 -452.43356 -452.43356 -0.00010314983 -0.00070470645 0.0016944261 -0.0012991691 -452.43356 0 959900 -452.43356 -452.43356 -0.011232976 -0.013245367 -0.01134934 -0.0091042227 -452.43356 0 960000 -452.43356 -452.43356 -0.00011005957 0.00083766609 -0.00088911163 -0.00027873318 -452.43356 0 960072 -452.43356 -452.43356 -3.8372404e-05 -2.5076136e-05 -3.1201368e-05 -5.8839708e-05 -452.43356 0 Loop time of 0.427062 on 1 procs for 627 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 = -452.433443739 -452.433560343 -452.433560343 Force two-norm initial, final = 0.37009 7.75423e-08 Force max component initial, final = 0.348748 6.26221e-08 Final line search alpha, max atom move = 1 6.26221e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35501 | 0.35501 | 0.35501 | 0.0 | 83.13 Neigh | 0.018035 | 0.018035 | 0.018035 | 0.0 | 4.22 Comm | 0.013966 | 0.013966 | 0.013966 | 0.0 | 3.27 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.12 Other | | 0.03945 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15533 Ave neighs/atom = 133.905 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960072 -452.42068 -452.42068 209.54404 535.94835 -125.25907 217.94283 -452.42068 0 960100 -452.4211 -452.4211 62.979869 55.40065 118.99845 14.540511 -452.4211 0 960200 -452.42114 -452.42114 -9.4995115 -4.90629 -15.373815 -8.2184292 -452.42114 0 960300 -452.42114 -452.42114 0.35250314 -1.7955002 -2.2514438 5.1044534 -452.42114 0 960400 -452.42114 -452.42114 -1.0328603 -1.2353135 -2.6568323 0.79356481 -452.42114 0 960500 -452.42114 -452.42114 0.13434913 0.020203396 0.056493597 0.3263504 -452.42114 0 960600 -452.42114 -452.42114 0.15684352 0.16899596 0.20267019 0.098864423 -452.42114 0 960700 -452.42114 -452.42114 -0.053223402 0.33522597 -0.087801442 -0.40709473 -452.42114 0 960800 -452.42114 -452.42114 0.0023485829 -0.00035721845 0.0067054876 0.00069747964 -452.42114 0 960846 -452.42114 -452.42114 0.00072977446 0.0091864981 -0.0031153561 -0.0038818186 -452.42114 0 Loop time of 0.610028 on 1 procs for 774 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 = -452.420677034 -452.421141001 -452.421141001 Force two-norm initial, final = 0.633467 1.14086e-05 Force max component initial, final = 0.570475 9.77505e-06 Final line search alpha, max atom move = 1 9.77505e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46967 | 0.46967 | 0.46967 | 0.0 | 76.99 Neigh | 0.063849 | 0.063849 | 0.063849 | 0.0 | 10.47 Comm | 0.02137 | 0.02137 | 0.02137 | 0.0 | 3.50 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.11 Other | | 0.05431 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 180 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960846 -452.42156 -452.42156 23.898205 56.950067 5.1725498 9.5719993 -452.42156 0 960900 -452.42156 -452.42156 -1.3165996 -2.402883 -0.91039845 -0.63651723 -452.42156 0 961000 -452.42157 -452.42157 0.024167176 0.054542495 -0.002036533 0.019995567 -452.42157 0 961100 -452.42157 -452.42157 -0.059576254 -0.087626431 -0.034931955 -0.056170376 -452.42157 0 961200 -452.42157 -452.42157 0.014191574 0.015080122 0.016673738 0.010820863 -452.42157 0 961300 -452.42157 -452.42157 -0.00071868346 -0.00028784859 -0.0012017668 -0.00066643499 -452.42157 0 961400 -452.42157 -452.42157 -1.2084036e-06 -4.9250845e-05 5.699852e-05 -1.1372886e-05 -452.42157 0 961500 -452.42157 -452.42157 3.459651e-06 3.0590853e-06 2.9976395e-06 4.3222281e-06 -452.42157 0 961600 -452.42157 -452.42157 -1.1589839e-08 -7.5487605e-09 7.162699e-08 -9.8847747e-08 -452.42157 0 961664 -452.42157 -452.42157 6.5965313e-09 7.8818343e-09 5.0967704e-09 6.8109891e-09 -452.42157 0 Loop time of 0.545014 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.421562152 -452.421565053 -452.421565053 Force two-norm initial, final = 0.0619137 1.28675e-11 Force max component initial, final = 0.060627 8.39047e-12 Final line search alpha, max atom move = 1 8.39047e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47375 | 0.47375 | 0.47375 | 0.0 | 86.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01704 | 0.01704 | 0.01704 | 0.0 | 3.13 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.03 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.14 Other | | 0.05333 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961664 -452.43796 -452.43796 -250.36664 -648.8192 155.15751 -257.43822 -452.43796 0 961700 -452.43853 -452.43853 -21.139397 -15.678632 -15.426065 -32.313494 -452.43853 0 961800 -452.43856 -452.43856 1.8607936 1.2092289 5.0448794 -0.67172743 -452.43856 0 961900 -452.43856 -452.43856 -0.500563 0.037004283 -0.54452391 -0.99416938 -452.43856 0 962000 -452.43856 -452.43856 -1.718107 -1.3641604 -0.11457065 -3.6755899 -452.43856 0 962100 -452.43856 -452.43856 -0.010629293 -0.051703809 0.022300464 -0.0024845336 -452.43856 0 962200 -452.43856 -452.43856 -0.022225854 -0.014366957 -0.048637193 -0.0036734124 -452.43856 0 962249 -452.43856 -452.43856 0.025850577 0.033141698 -0.010872042 0.055282075 -452.43856 0 Loop time of 0.438675 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 = -452.437955513 -452.438560566 -452.438560566 Force two-norm initial, final = 0.765042 7.22751e-05 Force max component initial, final = 0.690719 5.88442e-05 Final line search alpha, max atom move = 1 5.88442e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34276 | 0.34276 | 0.34276 | 0.0 | 78.14 Neigh | 0.041667 | 0.041667 | 0.041667 | 0.0 | 9.50 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 3.48 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.11 Other | | 0.03837 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 115 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 : 962249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962249 -452.47447 -452.47447 -30.320878 -20.728641 121.77502 -192.00901 -452.47447 0 962300 -452.47469 -452.47469 11.216733 10.927854 10.810632 11.911714 -452.47469 0 962400 -452.4747 -452.4747 23.895525 28.545861 24.906854 18.233859 -452.4747 0 962500 -452.47471 -452.47471 2.6080604 3.0233103 3.1123424 1.6885284 -452.47471 0 962600 -452.47471 -452.47471 -0.17189341 -0.25784999 -0.25292468 -0.0049055742 -452.47471 0 962700 -452.47471 -452.47471 -0.0090667316 0.08215488 0.055839664 -0.16519474 -452.47471 0 962800 -452.47471 -452.47471 0.073274978 0.13082374 0.018812643 0.070188552 -452.47471 0 962900 -452.47471 -452.47471 0.0038191734 0.013973001 0.016079947 -0.018595427 -452.47471 0 962989 -452.47471 -452.47471 -0.0050417787 -0.00095778127 -0.0084868671 -0.0056806878 -452.47471 0 Loop time of 0.565841 on 1 procs for 740 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 = -452.474471426 -452.474706378 -452.474706378 Force two-norm initial, final = 0.249723 1.62035e-05 Force max component initial, final = 0.204379 9.03224e-06 Final line search alpha, max atom move = 1 9.03224e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42886 | 0.42886 | 0.42886 | 0.0 | 75.79 Neigh | 0.067903 | 0.067903 | 0.067903 | 0.0 | 12.00 Comm | 0.020119 | 0.020119 | 0.020119 | 0.0 | 3.56 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.11 Other | | 0.04823 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 178 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962989 -452.51999 -452.51999 -147.57108 -7.8591432 -86.289853 -348.56424 -452.51999 0 963000 -452.52035 -452.52035 -78.496496 -93.508864 -89.601556 -52.379068 -452.52035 0 963100 -452.52066 -452.52066 -2.7513553 -8.9887926 2.3486715 -1.6139449 -452.52066 0 963200 -452.52066 -452.52066 -0.60816349 -0.91321318 -0.013993113 -0.89728417 -452.52066 0 963300 -452.52066 -452.52066 -0.071731234 -0.18082248 -0.045545583 0.011174365 -452.52066 0 963400 -452.52066 -452.52066 -0.01050375 -0.015686874 0.0069774125 -0.022801787 -452.52066 0 963456 -452.52066 -452.52066 -0.0066039568 -0.0030933602 -0.016235751 -0.00048275971 -452.52066 0 Loop time of 0.376567 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.5199911 -452.520660127 -452.520660127 Force two-norm initial, final = 0.394867 2.05695e-05 Force max component initial, final = 0.371009 1.72797e-05 Final line search alpha, max atom move = 1 1.72797e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27491 | 0.27491 | 0.27491 | 0.0 | 73.00 Neigh | 0.056421 | 0.056421 | 0.056421 | 0.0 | 14.98 Comm | 0.013655 | 0.013655 | 0.013655 | 0.0 | 3.63 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.10 Other | | 0.03111 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 153 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963456 -452.57112 -452.57112 -188.27061 -12.256709 -103.12012 -449.435 -452.57112 0 963500 -452.57221 -452.57221 -54.029386 -81.104477 20.863032 -101.84671 -452.57221 0 963600 -452.57228 -452.57228 12.39621 21.251929 -26.84616 42.78286 -452.57228 0 963700 -452.57229 -452.57229 1.2656057 0.91022839 0.90173105 1.9848576 -452.57229 0 963800 -452.57229 -452.57229 1.1413472 3.3658428 3.1367308 -3.0785321 -452.57229 0 963900 -452.57229 -452.57229 0.0060501994 0.0060907068 -0.0039398543 0.015999746 -452.57229 0 963987 -452.57229 -452.57229 0.0056749442 0.0044448465 0.0084276859 0.0041523002 -452.57229 0 Loop time of 0.442963 on 1 procs for 531 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.571124843 -452.572289696 -452.572289696 Force two-norm initial, final = 0.507231 1.15359e-05 Force max component initial, final = 0.47833 8.96859e-06 Final line search alpha, max atom move = 1 8.96859e-06 Iterations, force evaluations = 531 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30862 | 0.30862 | 0.30862 | 0.0 | 69.67 Neigh | 0.082712 | 0.082712 | 0.082712 | 0.0 | 18.67 Comm | 0.016752 | 0.016752 | 0.016752 | 0.0 | 3.78 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.10 Other | | 0.03435 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 236 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963987 -452.62933 -452.62933 -305.94408 -55.831374 -272.87136 -589.12952 -452.62933 0 964000 -452.63079 -452.63079 617.59314 526.26124 588.77972 737.73846 -452.63079 0 964100 -452.63148 -452.63148 4.6965709 12.589051 -8.3574026 9.8580644 -452.63148 0 964200 -452.6315 -452.6315 -6.0679063 -6.4836506 -6.3991135 -5.3209547 -452.6315 0 964300 -452.6315 -452.6315 -1.3554941 -1.5098638 -1.0453107 -1.5113078 -452.6315 0 964400 -452.6315 -452.6315 -0.67994123 2.1101095 -2.4298857 -1.7200475 -452.6315 0 964500 -452.63151 -452.63151 -0.5668977 -0.58552192 0.2018055 -1.3169767 -452.63151 0 964600 -452.63151 -452.63151 0.05498193 -0.076840048 0.22526694 0.016518901 -452.63151 0 964700 -452.63151 -452.63151 0.00019801815 0.0024600544 0.0018186304 -0.0036846304 -452.63151 0 964718 -452.63151 -452.63151 0.0027290862 -0.0012625311 0.011115399 -0.0016656087 -452.63151 0 Loop time of 0.630247 on 1 procs for 731 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 = -452.629331771 -452.631505213 -452.631505213 Force two-norm initial, final = 0.714647 1.50284e-05 Force max component initial, final = 0.626923 1.18277e-05 Final line search alpha, max atom move = 1 1.18277e-05 Iterations, force evaluations = 731 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44202 | 0.44202 | 0.44202 | 0.0 | 70.13 Neigh | 0.11255 | 0.11255 | 0.11255 | 0.0 | 17.86 Comm | 0.024076 | 0.024076 | 0.024076 | 0.0 | 3.82 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.10 Other | | 0.05083 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 306 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964718 -452.69492 -452.69492 -291.33062 -24.896351 -338.90171 -510.1938 -452.69492 0 964800 -452.69754 -452.69754 -4.926976 -12.077635 -16.252191 13.548897 -452.69754 0 964900 -452.69764 -452.69764 -11.910372 20.121089 37.034433 -92.886638 -452.69764 0 965000 -452.69766 -452.69766 11.171761 12.73341 13.221157 7.5607161 -452.69766 0 965100 -452.69767 -452.69767 -2.7087395 -3.4417087 -3.7942337 -0.89027626 -452.69767 0 965200 -452.69768 -452.69768 -3.5963543 -6.6513808 -8.2466356 4.1089536 -452.69768 0 965300 -452.69769 -452.69769 2.0943879 2.0976833 4.8000403 -0.61455988 -452.69769 0 965400 -452.69769 -452.69769 -1.2236503 -1.5351394 -1.8269995 -0.30881219 -452.69769 0 965500 -452.69769 -452.69769 0.48230907 0.92519646 1.2402908 -0.71856001 -452.69769 0 965600 -452.69769 -452.69769 -4.0169835 -4.0239275 -4.2533135 -3.7737096 -452.69769 0 965700 -452.69769 -452.69769 -0.02603496 0.39365408 0.081339067 -0.55309803 -452.69769 0 965800 -452.69769 -452.69769 0.071009712 0.061565415 0.053674411 0.097789311 -452.69769 0 965900 -452.69769 -452.69769 -0.0019512631 -0.0014572883 -0.0018649394 -0.0025315616 -452.69769 0 966000 -452.69769 -452.69769 -1.7757666e-06 -2.4238443e-05 -8.0250494e-06 2.6936192e-05 -452.69769 0 966100 -452.69769 -452.69769 3.11068e-08 2.6109797e-08 4.3543472e-08 2.366713e-08 -452.69769 0 966200 -452.69769 -452.69769 3.3317501e-08 5.6037944e-08 5.2126869e-08 -8.2123108e-09 -452.69769 0 966218 -452.69769 -452.69769 -3.2724728e-09 8.3394463e-10 9.9370128e-09 -2.0588376e-08 -452.69769 0 Loop time of 1.28758 on 1 procs for 1500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.694918548 -452.697694142 -452.697694142 Force two-norm initial, final = 0.679957 2.52076e-11 Force max component initial, final = 0.542811 2.1906e-11 Final line search alpha, max atom move = 1 2.1906e-11 Iterations, force evaluations = 1500 3079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93919 | 0.93919 | 0.93919 | 0.0 | 72.94 Neigh | 0.19089 | 0.19089 | 0.19089 | 0.0 | 14.83 Comm | 0.047334 | 0.047334 | 0.047334 | 0.0 | 3.68 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.11 Other | | 0.1085 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 496 Dangerous builds = 379 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966218 -452.76951 -452.76951 -598.62398 -180.76301 -212.88924 -1402.2197 -452.76951 0 966300 -452.77786 -452.77786 -18.302596 -39.897695 -2.1916246 -12.818467 -452.77786 0 966400 -452.77858 -452.77858 54.657904 68.281969 67.886488 27.805256 -452.77858 0 966500 -452.7786 -452.7786 0.1293345 -0.36924712 -0.40629232 1.1635429 -452.7786 0 966600 -452.77861 -452.77861 -0.015955698 0.18882648 0.883866 -1.1205596 -452.77861 0 966700 -452.77861 -452.77861 -1.3729538 -3.1322989 -0.58398628 -0.40257623 -452.77861 0 966800 -452.77861 -452.77861 0.28263401 0.11197612 0.3512159 0.38471 -452.77861 0 966900 -452.77861 -452.77861 0.0090459869 -0.021616382 -0.062485967 0.11124031 -452.77861 0 967000 -452.77861 -452.77861 -0.074264042 -0.10662588 -0.054323439 -0.061842811 -452.77861 0 967100 -452.77861 -452.77861 -0.00065187648 -0.0015761259 -0.0003527473 -2.6756186e-05 -452.77861 0 967200 -452.77861 -452.77861 -0.0045875976 -0.0022192768 -0.0072280229 -0.0043154931 -452.77861 0 967206 -452.77861 -452.77861 -0.00066882832 0.0021915697 -0.0023693351 -0.0018287195 -452.77861 0 Loop time of 0.78888 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.769506408 -452.778613067 -452.778613067 Force two-norm initial, final = 1.545 4.02212e-06 Force max component initial, final = 1.49152 2.51845e-06 Final line search alpha, max atom move = 1 2.51845e-06 Iterations, force evaluations = 988 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58657 | 0.58657 | 0.58657 | 0.0 | 74.35 Neigh | 0.10855 | 0.10855 | 0.10855 | 0.0 | 13.76 Comm | 0.028254 | 0.028254 | 0.028254 | 0.0 | 3.58 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.10 Other | | 0.06451 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 298 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967206 -452.87149 -452.87149 -715.32109 -581.44517 -402.19983 -1162.3183 -452.87149 0 967300 -452.87915 -452.87915 -34.672738 58.285521 -88.135291 -74.168445 -452.87915 0 967400 -452.87945 -452.87945 -4.6243944 2.2448681 3.7119069 -19.829958 -452.87945 0 967500 -452.87949 -452.87949 2.5931469 2.5284987 3.4489018 1.8020402 -452.87949 0 967600 -452.87949 -452.87949 -5.8921567 -6.7293842 -5.8093935 -5.1376926 -452.87949 0 967700 -452.87949 -452.87949 -0.20041302 -0.49194675 -0.85127418 0.74198188 -452.87949 0 967800 -452.87949 -452.87949 0.61529782 0.6178969 0.68322237 0.54477418 -452.87949 0 967900 -452.87949 -452.87949 -0.18527586 -0.31166292 0.12175293 -0.36591759 -452.87949 0 968000 -452.87949 -452.87949 0.014397592 0.052889068 -0.00065881326 -0.0090374789 -452.87949 0 968100 -452.87949 -452.87949 0.00063724965 4.5678809e-05 0.0003019921 0.0015640781 -452.87949 0 968200 -452.87949 -452.87949 7.6657178e-05 0.00010764584 -1.6405868e-05 0.00013873156 -452.87949 0 968300 -452.87949 -452.87949 -7.14845e-06 -2.0570346e-05 5.442742e-06 -6.3177458e-06 -452.87949 0 968400 -452.87949 -452.87949 3.7016218e-08 4.0364542e-08 2.4919685e-08 4.5764427e-08 -452.87949 0 968485 -452.87949 -452.87949 -2.6616059e-09 -1.2867466e-09 -2.0712472e-09 -4.626824e-09 -452.87949 0 Loop time of 1.06665 on 1 procs for 1279 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 = -452.871487549 -452.879489965 -452.879489965 Force two-norm initial, final = 1.4809 9.35168e-12 Force max component initial, final = 1.23577 4.91972e-12 Final line search alpha, max atom move = 1 4.91972e-12 Iterations, force evaluations = 1279 2569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79767 | 0.79767 | 0.79767 | 0.0 | 74.78 Neigh | 0.13769 | 0.13769 | 0.13769 | 0.0 | 12.91 Comm | 0.038495 | 0.038495 | 0.038495 | 0.0 | 3.61 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.11 Other | | 0.09139 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 327 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968485 -452.98169 -452.98169 -388.20504 -111.85677 -211.13831 -841.62003 -452.98169 0 968500 -452.98575 -452.98575 -594.24379 -558.76244 -694.81778 -529.15115 -452.98575 0 968600 -452.98674 -452.98674 89.592275 53.779954 48.154855 166.84202 -452.98674 0 968700 -452.98681 -452.98681 -0.6227345 0.92092165 2.1640886 -4.9532138 -452.98681 0 968800 -452.98682 -452.98682 -4.9367145 -5.1813676 -5.1728486 -4.4559273 -452.98682 0 968900 -452.98682 -452.98682 1.4720218 1.1280261 1.800237 1.4878024 -452.98682 0 969000 -452.98682 -452.98682 0.025591164 0.020708431 -0.065199265 0.12126433 -452.98682 0 969100 -452.98682 -452.98682 0.011067105 0.0036454776 0.0077877015 0.021768136 -452.98682 0 969130 -452.98682 -452.98682 0.006373053 0.0024301759 0.0071888612 0.009500122 -452.98682 0 Loop time of 0.578608 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 = -452.981689584 -452.986819512 -452.986819512 Force two-norm initial, final = 0.967986 2.04525e-05 Force max component initial, final = 0.894418 1.0099e-05 Final line search alpha, max atom move = 1 1.0099e-05 Iterations, force evaluations = 645 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4043 | 0.4043 | 0.4043 | 0.0 | 69.87 Neigh | 0.106 | 0.106 | 0.106 | 0.0 | 18.32 Comm | 0.021961 | 0.021961 | 0.021961 | 0.0 | 3.80 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.10 Other | | 0.04565 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 288 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969130 -453.08379 -453.08379 -427.35875 -262.98887 -305.01275 -714.07464 -453.08379 0 969200 -453.0888 -453.0888 4.9915517 -102.91332 63.36602 54.521957 -453.0888 0 969300 -453.08895 -453.08895 23.677468 -1.9074823 -8.282564 81.222451 -453.08895 0 969400 -453.089 -453.089 -28.247922 -23.909852 -23.172643 -37.661271 -453.089 0 969500 -453.08903 -453.08903 2.447282 -1.7250133 -1.6039908 10.67085 -453.08903 0 969600 -453.08903 -453.08903 -6.9453953 -8.6447676 -9.0064978 -3.1849207 -453.08903 0 969700 -453.08903 -453.08903 1.3230616 1.2245971 1.2090212 1.5355664 -453.08903 0 969800 -453.08903 -453.08903 -2.6733784 -3.9432186 1.0104216 -5.0873381 -453.08903 0 969900 -453.08903 -453.08903 -0.082371825 -0.047741571 -0.047385015 -0.15198889 -453.08903 0 970000 -453.08903 -453.08903 -0.06720435 -0.024065175 -0.095441375 -0.082106499 -453.08903 0 970100 -453.08903 -453.08903 -0.0078244612 -0.0053054111 -0.0079443342 -0.010223638 -453.08903 0 970200 -453.08903 -453.08903 -0.0003228665 -0.014204147 0.011252602 0.0019829459 -453.08903 0 970300 -453.08903 -453.08903 -0.00024031671 -0.00014768853 -0.00031476443 -0.00025849717 -453.08903 0 970400 -453.08903 -453.08903 -3.4209072e-07 -3.8213017e-07 -4.4153226e-07 -2.0260975e-07 -453.08903 0 970500 -453.08903 -453.08903 2.0627849e-08 1.1770277e-07 -2.3151993e-08 -3.2667232e-08 -453.08903 0 970579 -453.08903 -453.08903 5.7978823e-10 3.4605129e-09 -2.6117532e-09 8.9060499e-10 -453.08903 0 Loop time of 1.21739 on 1 procs for 1449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.083787496 -453.089032882 -453.089032882 Force two-norm initial, final = 0.913548 1.04249e-11 Force max component initial, final = 0.7587 3.67522e-12 Final line search alpha, max atom move = 1 3.67522e-12 Iterations, force evaluations = 1449 2951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88138 | 0.88138 | 0.88138 | 0.0 | 72.40 Neigh | 0.18871 | 0.18871 | 0.18871 | 0.0 | 15.50 Comm | 0.045094 | 0.045094 | 0.045094 | 0.0 | 3.70 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.10 Other | | 0.1007 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 508 Dangerous builds = 417 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970579 -453.18582 -453.18582 -246.39239 -143.09273 -238.1818 -357.90264 -453.18582 0 970600 -453.18862 -453.18862 13.129054 -1.3493437 -3.6078271 44.344333 -453.18862 0 970700 -453.18902 -453.18902 9.0352478 13.141287 13.698695 0.26576184 -453.18902 0 970800 -453.18908 -453.18908 17.253278 11.601673 16.661013 23.497146 -453.18908 0 970900 -453.18909 -453.18909 4.130346 6.9235256 4.5700428 0.89746963 -453.18909 0 971000 -453.18909 -453.18909 1.7505143 2.513774 1.0783833 1.6593856 -453.18909 0 971100 -453.18909 -453.18909 -1.4857728 -0.67863266 -2.8891699 -0.88951587 -453.18909 0 971200 -453.18909 -453.18909 0.18287096 0.46050925 -0.022903448 0.11100707 -453.18909 0 971300 -453.18909 -453.18909 0.26208816 0.4022641 0.18988799 0.19411239 -453.18909 0 971400 -453.18909 -453.18909 0.006091669 -0.015441114 0.01399497 0.019721151 -453.18909 0 971500 -453.18909 -453.18909 0.00066384017 -0.00022469209 0.0024377057 -0.00022149306 -453.18909 0 971526 -453.18909 -453.18909 0.0016547356 0.00028300499 0.00052456335 0.0041566385 -453.18909 0 Loop time of 0.739746 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.185815494 -453.189090659 -453.189090659 Force two-norm initial, final = 0.535778 4.49171e-06 Force max component initial, final = 0.380156 4.41545e-06 Final line search alpha, max atom move = 1 4.41545e-06 Iterations, force evaluations = 947 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56343 | 0.56343 | 0.56343 | 0.0 | 76.17 Neigh | 0.084857 | 0.084857 | 0.084857 | 0.0 | 11.47 Comm | 0.026649 | 0.026649 | 0.026649 | 0.0 | 3.60 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.11 Other | | 0.06384 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 230 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971526 -453.27728 -453.27728 -83.812439 -19.859172 -89.998616 -141.57953 -453.27728 0 971600 -453.27876 -453.27876 -0.17935618 1.0673261 -1.6871186 0.081723964 -453.27876 0 971700 -453.27876 -453.27876 -0.050157125 0.24335583 -0.19024244 -0.20358477 -453.27876 0 971800 -453.27876 -453.27876 -0.67807389 -0.45825559 -0.31004206 -1.265924 -453.27876 0 971900 -453.27876 -453.27876 -1.0249416 -1.3577194 -1.555422 -0.16168344 -453.27876 0 972000 -453.27876 -453.27876 -1.8952435 -1.6255563 -1.3593483 -2.7008257 -453.27876 0 972100 -453.27876 -453.27876 -0.035502176 -0.061152474 0.012301223 -0.057655277 -453.27876 0 972200 -453.27876 -453.27876 -0.10359751 -0.13193343 -0.077618935 -0.10124017 -453.27876 0 972300 -453.27876 -453.27876 0.012857317 0.016203317 0.0084978813 0.013870754 -453.27876 0 972400 -453.27876 -453.27876 0.0003892837 -9.8278876e-05 0.00060437552 0.00066175445 -453.27876 0 972500 -453.27876 -453.27876 1.9245246e-05 6.8620356e-05 -5.1264555e-05 4.0379938e-05 -453.27876 0 972600 -453.27876 -453.27876 1.2676915e-07 4.4412095e-06 -4.5511073e-06 4.9020528e-07 -453.27876 0 972700 -453.27876 -453.27876 -1.0275733e-08 -2.2680689e-07 6.8312763e-08 1.2766692e-07 -453.27876 0 972773 -453.27876 -453.27876 -6.4634283e-09 -3.1575096e-08 -1.4442114e-08 2.6626926e-08 -453.27876 0 Loop time of 0.881504 on 1 procs for 1247 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.277283166 -453.278762659 -453.278762659 Force two-norm initial, final = 0.259498 4.99099e-11 Force max component initial, final = 0.150353 3.35285e-11 Final line search alpha, max atom move = 1 3.35285e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74926 | 0.74926 | 0.74926 | 0.0 | 85.00 Neigh | 0.017971 | 0.017971 | 0.017971 | 0.0 | 2.04 Comm | 0.027901 | 0.027901 | 0.027901 | 0.0 | 3.17 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.12 Other | | 0.08507 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972773 -453.34445 -453.34445 -457.7493 -406.31756 -13.262236 -953.66811 -453.34445 0 972800 -453.34771 -453.34771 -445.52577 -279.13233 -452.18243 -605.26255 -453.34771 0 972900 -453.3482 -453.3482 13.832748 43.736861 51.130242 -53.368858 -453.3482 0 973000 -453.34831 -453.34831 -5.9022426 -6.3299779 -6.2971016 -5.0796483 -453.34831 0 973100 -453.34831 -453.34831 1.7153538 2.2978839 2.3575322 0.49064525 -453.34831 0 973200 -453.34831 -453.34831 -0.0019052448 0.055034175 0.048335872 -0.10908578 -453.34831 0 973300 -453.34831 -453.34831 0.035592731 0.12334638 0.0016561499 -0.018224337 -453.34831 0 973400 -453.34831 -453.34831 0.016973744 0.010802827 0.024377161 0.015741244 -453.34831 0 973500 -453.34831 -453.34831 0.00019182721 0.0014432276 -0.00084522071 -2.2525297e-05 -453.34831 0 973502 -453.34831 -453.34831 4.5681902e-05 -4.2067321e-05 0.000102052 7.706103e-05 -453.34831 0 Loop time of 0.601069 on 1 procs for 729 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 = -453.344453234 -453.348312243 -453.348312243 Force two-norm initial, final = 1.12055 4.71408e-07 Force max component initial, final = 1.01276 1.08319e-07 Final line search alpha, max atom move = 1 1.08319e-07 Iterations, force evaluations = 729 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43236 | 0.43236 | 0.43236 | 0.0 | 71.93 Neigh | 0.096945 | 0.096945 | 0.096945 | 0.0 | 16.13 Comm | 0.022593 | 0.022593 | 0.022593 | 0.0 | 3.76 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.10 Other | | 0.0484 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 270 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973502 -453.39013 -453.39013 -233.46523 -309.73743 64.680731 -455.33901 -453.39013 0 973600 -453.39126 -453.39126 -15.291214 -17.851826 -17.846865 -10.17495 -453.39126 0 973700 -453.39129 -453.39129 0.88102669 -1.0116809 -1.0991661 4.7539271 -453.39129 0 973800 -453.3913 -453.3913 0.73885054 0.59599697 0.19335303 1.4272016 -453.3913 0 973900 -453.3913 -453.3913 -0.29715574 -0.32342365 -0.19546162 -0.37258194 -453.3913 0 974000 -453.3913 -453.3913 -0.00019669425 0.021010978 -0.18457271 0.16297165 -453.3913 0 974100 -453.3913 -453.3913 0.014981876 0.018541863 0.021104495 0.0052992708 -453.3913 0 974200 -453.3913 -453.3913 0.0033484896 0.00065657362 0.0032830484 0.0061058468 -453.3913 0 974300 -453.3913 -453.3913 -5.0440109e-05 0.00017410813 -0.0002744751 -5.0953352e-05 -453.3913 0 974371 -453.3913 -453.3913 1.6750492e-06 5.9081703e-06 2.671968e-06 -3.5549906e-06 -453.3913 0 Loop time of 0.673535 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.390132848 -453.391300035 -453.391300035 Force two-norm initial, final = 0.60193 4.29086e-08 Force max component initial, final = 0.483443 1.43708e-08 Final line search alpha, max atom move = 1 1.43708e-08 Iterations, force evaluations = 869 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50649 | 0.50649 | 0.50649 | 0.0 | 75.20 Neigh | 0.085811 | 0.085811 | 0.085811 | 0.0 | 12.74 Comm | 0.024051 | 0.024051 | 0.024051 | 0.0 | 3.57 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.11 Other | | 0.05631 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 242 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974371 -453.40888 -453.40888 -122.28232 -283.87724 136.6184 -219.58811 -453.40888 0 974400 -453.40915 -453.40915 -50.068604 -60.113675 -44.992619 -45.099517 -453.40915 0 974500 -453.40918 -453.40918 7.2144994 7.9331295 7.8687339 5.8416347 -453.40918 0 974600 -453.40918 -453.40918 1.7818105 4.0386822 4.5278332 -3.2210839 -453.40918 0 974700 -453.40918 -453.40918 -1.0748714 0.61136701 -1.8736627 -1.9623187 -453.40918 0 974800 -453.40918 -453.40918 -0.42889052 -0.37584246 -0.35233537 -0.55849371 -453.40918 0 974900 -453.40918 -453.40918 0.016562937 0.0042910558 0.060615541 -0.015217786 -453.40918 0 975000 -453.40918 -453.40918 0.034785357 0.05202861 0.073569707 -0.021242245 -453.40918 0 975036 -453.40918 -453.40918 0.0030045208 0.0090902396 0.0020247983 -0.0021014754 -453.40918 0 Loop time of 0.521914 on 1 procs for 665 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 = -453.408878062 -453.409183188 -453.409183188 Force two-norm initial, final = 0.41202 1.21907e-05 Force max component initial, final = 0.301365 9.65162e-06 Final line search alpha, max atom move = 1 9.65162e-06 Iterations, force evaluations = 665 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4003 | 0.4003 | 0.4003 | 0.0 | 76.70 Neigh | 0.05739 | 0.05739 | 0.05739 | 0.0 | 11.00 Comm | 0.018347 | 0.018347 | 0.018347 | 0.0 | 3.52 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.11 Other | | 0.04516 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 159 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975036 -453.40471 -453.40471 -3.9720621 -222.86764 197.65701 13.294442 -453.40471 0 975100 -453.40476 -453.40476 2.3260571 4.742305 0.50977919 1.726087 -453.40476 0 975200 -453.40476 -453.40476 -0.20193427 -0.18237341 -0.17235777 -0.25107165 -453.40476 0 975300 -453.40476 -453.40476 -0.027796777 -0.0044084063 0.074873747 -0.15385567 -453.40476 0 975400 -453.40476 -453.40476 -0.00039533961 0.0013373141 -0.0015959321 -0.00092740076 -453.40476 0 975500 -453.40476 -453.40476 -0.00022645509 -4.2780774e-05 -0.0001800838 -0.0004565007 -453.40476 0 975507 -453.40476 -453.40476 2.6684088e-05 -6.8258171e-05 0.00014224868 6.0617531e-06 -453.40476 0 Loop time of 0.315551 on 1 procs for 471 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 = -453.404709682 -453.404764188 -453.404764188 Force two-norm initial, final = 0.31661 1.71875e-07 Force max component initial, final = 0.236583 1.50969e-07 Final line search alpha, max atom move = 1 1.50969e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27282 | 0.27282 | 0.27282 | 0.0 | 86.46 Neigh | 0.0021012 | 0.0021012 | 0.0021012 | 0.0 | 0.67 Comm | 0.0097001 | 0.0097001 | 0.0097001 | 0.0 | 3.07 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.12 Other | | 0.03046 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975507 -453.38251 -453.38251 106.10534 -141.3607 241.04693 218.62978 -453.38251 0 975600 -453.38281 -453.38281 -0.1853606 14.905853 -14.033746 -1.4281886 -453.38281 0 975700 -453.38281 -453.38281 -3.206185 -9.520628 -2.6824254 2.5844984 -453.38281 0 975800 -453.38281 -453.38281 -1.3032746 -0.71584036 -0.69087711 -2.5031065 -453.38281 0 975900 -453.38282 -453.38282 -0.018748741 -0.046664621 -0.18189826 0.17231666 -453.38282 0 975928 -453.38282 -453.38282 0.01015218 0.0077950263 0.0093788202 0.013282692 -453.38282 0 Loop time of 0.352235 on 1 procs for 421 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.38250844 -453.382815346 -453.382815346 Force two-norm initial, final = 0.381808 3.16825e-05 Force max component initial, final = 0.255881 1.40992e-05 Final line search alpha, max atom move = 1 1.40992e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25073 | 0.25073 | 0.25073 | 0.0 | 71.18 Neigh | 0.059592 | 0.059592 | 0.059592 | 0.0 | 16.92 Comm | 0.013206 | 0.013206 | 0.013206 | 0.0 | 3.75 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.10 Other | | 0.02829 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975928 -453.34756 -453.34756 318.84975 -31.14784 345.30649 642.39058 -453.34756 0 976000 -453.34893 -453.34893 -29.920361 -29.024055 -29.189177 -31.547852 -453.34893 0 976100 -453.34894 -453.34894 -24.830579 -27.176333 -25.256007 -22.059399 -453.34894 0 976200 -453.34895 -453.34895 11.071861 13.635161 13.320395 6.2600281 -453.34895 0 976300 -453.34895 -453.34895 0.1294559 1.257403 -1.0279283 0.15889298 -453.34895 0 976400 -453.34895 -453.34895 -1.1251699 -1.0113726 -0.76964737 -1.5944899 -453.34895 0 976500 -453.34895 -453.34895 0.0014655065 -0.021578982 0.067592375 -0.041616874 -453.34895 0 976600 -453.34895 -453.34895 0.0016528569 -0.0021591314 0.0063379059 0.00077979629 -453.34895 0 976700 -453.34895 -453.34895 1.5711032e-05 6.4587682e-05 -4.1019258e-05 2.3564672e-05 -453.34895 0 976800 -453.34895 -453.34895 3.8400982e-08 -2.9603744e-07 1.702896e-07 2.4095079e-07 -453.34895 0 976900 -453.34895 -453.34895 -4.5295636e-08 -6.7884472e-08 -3.0328898e-08 -3.7673539e-08 -453.34895 0 976955 -453.34895 -453.34895 -7.7017123e-09 -7.1739071e-09 -1.0264614e-09 -1.4904768e-08 -453.34895 0 Loop time of 0.819149 on 1 procs for 1027 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 = -453.347559874 -453.348954124 -453.348954124 Force two-norm initial, final = 0.786268 1.79746e-11 Force max component initial, final = 0.681957 1.58211e-11 Final line search alpha, max atom move = 1 1.58211e-11 Iterations, force evaluations = 1027 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62355 | 0.62355 | 0.62355 | 0.0 | 76.12 Neigh | 0.093856 | 0.093856 | 0.093856 | 0.0 | 11.46 Comm | 0.02913 | 0.02913 | 0.02913 | 0.0 | 3.56 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.11 Other | | 0.07148 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 246 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976955 -453.30603 -453.30603 345.83804 33.098107 327.02142 677.39459 -453.30603 0 977000 -453.30738 -453.30738 -0.12802383 5.6743053 1.3936597 -7.4520366 -453.30738 0 977100 -453.30759 -453.30759 -1.4451534 -1.0218486 -1.1754409 -2.1381708 -453.30759 0 977200 -453.30759 -453.30759 2.9024613 4.3012238 3.6818867 0.72427333 -453.30759 0 977300 -453.30759 -453.30759 -0.94740399 -1.1627825 -2.115614 0.43618449 -453.30759 0 977400 -453.3076 -453.3076 -5.5166995 -7.6441177 -15.265155 6.3591743 -453.3076 0 977500 -453.3076 -453.3076 0.053590998 0.053544452 0.040575166 0.066653377 -453.3076 0 977600 -453.3076 -453.3076 0.029611679 0.013665331 -0.037180988 0.11235069 -453.3076 0 977700 -453.3076 -453.3076 0.00077481104 0.00054157283 -0.00013663907 0.0019194994 -453.3076 0 977800 -453.3076 -453.3076 0.00022753604 0.00016216932 0.00059632775 -7.5888961e-05 -453.3076 0 977900 -453.3076 -453.3076 7.3122434e-05 7.54298e-05 2.0019672e-05 0.00012391783 -453.3076 0 978000 -453.3076 -453.3076 7.2942788e-07 9.4393696e-07 8.8808448e-07 3.5626221e-07 -453.3076 0 978100 -453.3076 -453.3076 -7.1880905e-08 -1.1485808e-07 -6.8472164e-08 -3.2312472e-08 -453.3076 0 978200 -453.3076 -453.3076 -6.440642e-10 1.0764157e-09 4.0262891e-09 -7.0348974e-09 -453.3076 0 978227 -453.3076 -453.3076 -4.1130023e-09 -4.6055839e-09 2.2158848e-08 -2.9892271e-08 -453.3076 0 Loop time of 0.986055 on 1 procs for 1272 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.306026482 -453.307601861 -453.307601861 Force two-norm initial, final = 0.813301 3.99769e-11 Force max component initial, final = 0.71919 3.17303e-11 Final line search alpha, max atom move = 1 3.17303e-11 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76638 | 0.76638 | 0.76638 | 0.0 | 77.72 Neigh | 0.096197 | 0.096197 | 0.096197 | 0.0 | 9.76 Comm | 0.034135 | 0.034135 | 0.034135 | 0.0 | 3.46 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.11 Other | | 0.088 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 254 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978227 -453.26228 -453.26228 209.52354 70.02101 193.16508 365.38452 -453.26228 0 978300 -453.26388 -453.26388 5.09164 -5.5161454 -4.2999527 25.091018 -453.26388 0 978400 -453.26392 -453.26392 -3.630938 -0.78111737 -4.0859141 -6.0257826 -453.26392 0 978500 -453.26394 -453.26394 0.60025359 -1.6657972 -1.4730862 4.9396442 -453.26394 0 978600 -453.26394 -453.26394 3.1773423 5.0708305 5.02427 -0.56307374 -453.26394 0 978700 -453.26396 -453.26396 2.0746581 -0.22523807 4.267667 2.1815453 -453.26396 0 978800 -453.26396 -453.26396 0.19636835 0.093641066 0.041108778 0.45435519 -453.26396 0 978900 -453.26396 -453.26396 -1.129095 -1.2670045 -1.1555382 -0.96474247 -453.26396 0 979000 -453.26396 -453.26396 -0.051772182 -0.077655729 -0.083396751 0.005735933 -453.26396 0 979100 -453.26396 -453.26396 -0.00061892359 9.9974826e-05 3.9322291e-05 -0.0019960679 -453.26396 0 979178 -453.26396 -453.26396 -0.00029674834 -9.3493711e-05 -0.00068440679 -0.00011234452 -453.26396 0 Loop time of 0.795751 on 1 procs for 951 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 = -453.262283009 -453.263960844 -453.263960844 Force two-norm initial, final = 0.465633 7.647e-07 Force max component initial, final = 0.388 7.26821e-07 Final line search alpha, max atom move = 1 7.26821e-07 Iterations, force evaluations = 951 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56584 | 0.56584 | 0.56584 | 0.0 | 71.11 Neigh | 0.13576 | 0.13576 | 0.13576 | 0.0 | 17.06 Comm | 0.029653 | 0.029653 | 0.029653 | 0.0 | 3.73 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.10 Other | | 0.06354 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 372 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979178 -453.22071 -453.22071 225.41516 232.1291 142.55711 301.55926 -453.22071 0 979200 -453.22174 -453.22174 -42.879954 -44.432069 -38.542662 -45.66513 -453.22174 0 979300 -453.22207 -453.22207 0.76802892 -0.9721413 -1.2312619 4.5074899 -453.22207 0 979400 -453.2221 -453.2221 -1.630509 -0.84656956 -0.66381333 -3.3811442 -453.2221 0 979500 -453.22211 -453.22211 -0.014872756 -22.02387 4.8656134 17.113638 -453.22211 0 979600 -453.22212 -453.22212 -5.8338395 -4.0496304 -7.243529 -6.208359 -453.22212 0 979700 -453.22212 -453.22212 0.045177235 -0.031493062 -0.035887917 0.20291268 -453.22212 0 979800 -453.22212 -453.22212 -0.19247152 -0.21822732 -0.12036248 -0.23882476 -453.22212 0 979900 -453.22212 -453.22212 -0.068799038 -0.14528267 -0.012610693 -0.048503746 -453.22212 0 980000 -453.22212 -453.22212 -0.003773423 -0.012393526 0.0024694654 -0.0013962087 -453.22212 0 980100 -453.22212 -453.22212 -0.0015928244 -0.0028594962 -0.00090889197 -0.001010085 -453.22212 0 980200 -453.22212 -453.22212 -0.00025659312 -0.00021264899 -0.00033263684 -0.00022449353 -453.22212 0 980300 -453.22212 -453.22212 4.9251592e-06 -1.6211447e-05 2.6702898e-05 4.2840259e-06 -453.22212 0 980400 -453.22212 -453.22212 -4.8543194e-08 -9.2658195e-08 6.0202384e-08 -1.1317377e-07 -453.22212 0 980472 -453.22212 -453.22212 2.3720523e-08 1.122333e-08 1.2452931e-08 4.748531e-08 -453.22212 0 Loop time of 1.06985 on 1 procs for 1294 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.220705948 -453.222123445 -453.222123445 Force two-norm initial, final = 0.447975 5.39782e-11 Force max component initial, final = 0.320248 5.04255e-11 Final line search alpha, max atom move = 1 5.04255e-11 Iterations, force evaluations = 1294 2595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80751 | 0.80751 | 0.80751 | 0.0 | 75.48 Neigh | 0.12779 | 0.12779 | 0.12779 | 0.0 | 11.94 Comm | 0.038098 | 0.038098 | 0.038098 | 0.0 | 3.56 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.11 Other | | 0.09504 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 328 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980472 -453.19164 -453.19164 369.40997 754.53515 110.46251 243.23225 -453.19164 0 980500 -453.19257 -453.19257 -21.970095 -74.513369 -18.484642 27.087726 -453.19257 0 980600 -453.19268 -453.19268 3.1270481 5.2403747 5.9288485 -1.7880789 -453.19268 0 980700 -453.19268 -453.19268 2.5365798 3.7237839 -1.5191797 5.4051353 -453.19268 0 980800 -453.19268 -453.19268 5.2526467 14.572523 17.589709 -16.404291 -453.19268 0 980900 -453.19269 -453.19269 -0.99634111 -0.52568176 -1.132935 -1.3304066 -453.19269 0 981000 -453.19269 -453.19269 0.44691369 0.46865721 0.47001626 0.40206758 -453.19269 0 981100 -453.19269 -453.19269 0.182352 0.80257175 0.25611283 -0.51162859 -453.19269 0 981200 -453.19269 -453.19269 -0.01739176 -0.0092655566 -0.0095647429 -0.033344979 -453.19269 0 981287 -453.19269 -453.19269 0.00077692092 0.00080503397 0.0010514148 0.00047431401 -453.19269 0 Loop time of 0.630728 on 1 procs for 815 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.191638582 -453.192686849 -453.192686849 Force two-norm initial, final = 0.859754 1.50035e-06 Force max component initial, final = 0.801431 1.11727e-06 Final line search alpha, max atom move = 1 1.11727e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48658 | 0.48658 | 0.48658 | 0.0 | 77.15 Neigh | 0.065179 | 0.065179 | 0.065179 | 0.0 | 10.33 Comm | 0.022255 | 0.022255 | 0.022255 | 0.0 | 3.53 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.11 Other | | 0.05588 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 171 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981287 -453.17367 -453.17367 211.4323 552.30696 5.2505099 76.739435 -453.17367 0 981300 -453.17414 -453.17414 -25.233049 -29.114245 -11.165306 -35.419597 -453.17414 0 981400 -453.1742 -453.1742 -1.6817671 2.4400725 4.2647013 -11.750075 -453.1742 0 981500 -453.17421 -453.17421 -6.296164 -10.131681 -8.6131776 -0.14363331 -453.17421 0 981600 -453.17421 -453.17421 -0.378227 -0.092613659 -0.047697566 -0.99436978 -453.17421 0 981700 -453.17422 -453.17422 1.5660506 4.1658249 1.8980548 -1.365728 -453.17422 0 981800 -453.17422 -453.17422 -2.7453217 -3.4230151 -2.5815551 -2.2313948 -453.17422 0 981900 -453.17422 -453.17422 -0.2452766 -0.10939161 -0.070830645 -0.55560754 -453.17422 0 982000 -453.17422 -453.17422 0.23677247 0.36060037 0.2643279 0.085389139 -453.17422 0 982100 -453.17422 -453.17422 -0.0070467 -0.0010892121 -0.0043264365 -0.015724451 -453.17422 0 982200 -453.17422 -453.17422 -0.0022660589 -0.0012217109 -0.0032562145 -0.0023202514 -453.17422 0 982300 -453.17422 -453.17422 -5.4942575e-06 1.350052e-05 6.7985229e-06 -3.6781816e-05 -453.17422 0 982360 -453.17422 -453.17422 6.9457647e-05 8.0936864e-05 5.0256863e-05 7.7179214e-05 -453.17422 0 Loop time of 0.886366 on 1 procs for 1073 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 = -453.173673536 -453.174217759 -453.174217759 Force two-norm initial, final = 0.59798 1.30557e-07 Force max component initial, final = 0.586752 8.5957e-08 Final line search alpha, max atom move = 1 8.5957e-08 Iterations, force evaluations = 1073 2173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70169 | 0.70169 | 0.70169 | 0.0 | 79.16 Neigh | 0.067668 | 0.067668 | 0.067668 | 0.0 | 7.63 Comm | 0.030609 | 0.030609 | 0.030609 | 0.0 | 3.45 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.12 Other | | 0.08514 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982360 -453.15914 -453.15914 -75.645736 -91.074543 -62.51584 -73.346826 -453.15914 0 982400 -453.15917 -453.15917 -3.8047707 -2.00528 -9.2866909 -0.1223413 -453.15917 0 982500 -453.15917 -453.15917 -0.67952209 -3.6253809 -3.8276706 5.4144852 -453.15917 0 982600 -453.15917 -453.15917 -0.70218253 -0.84392345 -1.1413916 -0.1212325 -453.15917 0 982700 -453.15917 -453.15917 4.9624287 6.004337 2.9167514 5.9661977 -453.15917 0 982800 -453.15917 -453.15917 0.144228 0.17115037 0.13443959 0.12709405 -453.15917 0 982900 -453.15917 -453.15917 0.11625676 0.10064737 0.13002485 0.11809808 -453.15917 0 983000 -453.15917 -453.15917 0.0039077499 0.0028290568 0.016491095 -0.007596902 -453.15917 0 983100 -453.15917 -453.15917 0.00046157993 -0.0023708438 0.0030313763 0.00072420729 -453.15917 0 983200 -453.15917 -453.15917 5.0832694e-06 7.0441956e-06 2.1083963e-06 6.0972163e-06 -453.15917 0 983292 -453.15917 -453.15917 2.8172977e-08 -5.5459672e-09 5.9515155e-09 8.4113383e-08 -453.15917 0 Loop time of 0.760157 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.159143551 -453.159173421 -453.159173421 Force two-norm initial, final = 0.14129 9.01597e-11 Force max component initial, final = 0.0967659 8.93683e-11 Final line search alpha, max atom move = 1 8.93683e-11 Iterations, force evaluations = 932 1871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62468 | 0.62468 | 0.62468 | 0.0 | 82.18 Neigh | 0.032342 | 0.032342 | 0.032342 | 0.0 | 4.25 Comm | 0.025365 | 0.025365 | 0.025365 | 0.0 | 3.34 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.12 Other | | 0.07666 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983292 -453.14002 -453.14002 -30.571055 53.85403 -91.48791 -54.079286 -453.14002 0 983300 -453.14004 -453.14004 -75.274121 -56.428339 -87.531113 -81.862912 -453.14004 0 983400 -453.14005 -453.14005 -12.558594 -13.83235 -14.323644 -9.519789 -453.14005 0 983500 -453.14006 -453.14006 -2.1826968 -2.3341358 -1.6719682 -2.5419865 -453.14006 0 983600 -453.14006 -453.14006 0.069873814 0.39759971 0.65429225 -0.84227052 -453.14006 0 983700 -453.14006 -453.14006 0.4280733 -0.54227474 -0.51593703 2.3424317 -453.14006 0 983800 -453.14006 -453.14006 0.041388885 0.039601021 0.056174816 0.028390817 -453.14006 0 983900 -453.14006 -453.14006 0.032153351 0.0015603803 0.049559078 0.045340594 -453.14006 0 984000 -453.14006 -453.14006 0.057324721 0.047904556 0.060639227 0.06343038 -453.14006 0 984100 -453.14006 -453.14006 0.0044305045 0.0028758931 0.0041076034 0.0063080171 -453.14006 0 984200 -453.14006 -453.14006 0.011350184 0.0085734479 0.012206929 0.013270175 -453.14006 0 984275 -453.14006 -453.14006 -0.0026424769 -0.0017144108 -0.0019431003 -0.0042699195 -453.14006 0 Loop time of 0.757765 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.140015068 -453.14005819 -453.14005819 Force two-norm initial, final = 0.127768 7.80506e-06 Force max component initial, final = 0.097201 4.53663e-06 Final line search alpha, max atom move = 1 4.53663e-06 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62341 | 0.62341 | 0.62341 | 0.0 | 82.27 Neigh | 0.034102 | 0.034102 | 0.034102 | 0.0 | 4.50 Comm | 0.025029 | 0.025029 | 0.025029 | 0.0 | 3.30 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.12 Other | | 0.07409 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 90 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 : 984275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984275 -453.12613 -453.12613 -375.70844 -675.12923 -174.66044 -277.33565 -453.12613 0 984300 -453.1268 -453.1268 -67.974901 -38.627197 -31.511453 -133.78605 -453.1268 0 984400 -453.12689 -453.12689 -9.5007204 -11.341898 -11.778036 -5.3822268 -453.12689 0 984500 -453.12689 -453.12689 7.9544423 -1.828032 7.9428998 17.748459 -453.12689 0 984600 -453.12689 -453.12689 0.1069313 -0.060911582 0.25816324 0.12354224 -453.12689 0 984700 -453.12689 -453.12689 -0.11532449 0.11455186 -0.037245801 -0.42327953 -453.12689 0 984800 -453.12689 -453.12689 -0.026169206 -0.020556349 -0.022660345 -0.035290924 -453.12689 0 984900 -453.12689 -453.12689 0.00036313044 0.00040122052 0.00045952207 0.00022864872 -453.12689 0 985000 -453.12689 -453.12689 -3.3405178e-07 -2.5235878e-06 2.5580563e-07 1.2656269e-06 -453.12689 0 985100 -453.12689 -453.12689 2.4753418e-08 -6.5154116e-08 8.1701927e-08 5.7712441e-08 -453.12689 0 985200 -453.12689 -453.12689 -8.8874548e-09 -9.1288959e-09 -1.435234e-08 -3.181128e-09 -453.12689 0 985254 -453.12689 -453.12689 -3.1943791e-09 7.5789182e-09 -9.7182231e-09 -7.4438323e-09 -453.12689 0 Loop time of 0.798572 on 1 procs for 979 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 = -453.126134923 -453.126894218 -453.126894218 Force two-norm initial, final = 0.802999 1.55751e-11 Force max component initial, final = 0.717274 1.03204e-11 Final line search alpha, max atom move = 1 1.03204e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62579 | 0.62579 | 0.62579 | 0.0 | 78.36 Neigh | 0.068305 | 0.068305 | 0.068305 | 0.0 | 8.55 Comm | 0.027725 | 0.027725 | 0.027725 | 0.0 | 3.47 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.12 Other | | 0.07558 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 156 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985254 -453.12438 -453.12438 -420.80918 -699.96824 -240.52451 -321.93481 -453.12438 0 985300 -453.12541 -453.12541 13.471838 -2.2823354 29.491627 13.206223 -453.12541 0 985400 -453.12545 -453.12545 7.1217139 7.0503921 6.9918801 7.3228694 -453.12545 0 985500 -453.12546 -453.12546 3.5785191 -0.081946093 -1.8843528 12.701856 -453.12546 0 985600 -453.12546 -453.12546 0.29325212 0.57406838 0.58471803 -0.27903004 -453.12546 0 985700 -453.12546 -453.12546 -0.50899995 -0.023628787 -1.1586828 -0.34468827 -453.12546 0 985800 -453.12546 -453.12546 0.036751128 0.23238239 0.015283671 -0.13741268 -453.12546 0 985900 -453.12546 -453.12546 0.13494425 0.1349064 0.12802451 0.14190183 -453.12546 0 986000 -453.12546 -453.12546 -0.0038547852 -0.0044314911 -0.005878863 -0.0012540014 -453.12546 0 986027 -453.12546 -453.12546 0.00010198235 -0.0026468464 -0.0052717278 0.0082245212 -453.12546 0 Loop time of 0.714919 on 1 procs for 773 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 = -453.124377461 -453.125462178 -453.125462178 Force two-norm initial, final = 0.866265 1.16657e-05 Force max component initial, final = 0.743508 8.73415e-06 Final line search alpha, max atom move = 1 8.73415e-06 Iterations, force evaluations = 773 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50795 | 0.50795 | 0.50795 | 0.0 | 71.05 Neigh | 0.11599 | 0.11599 | 0.11599 | 0.0 | 16.22 Comm | 0.027684 | 0.027684 | 0.027684 | 0.0 | 3.87 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.11 Other | | 0.06239 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 280 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986027 -453.1324 -453.1324 -235.34063 -260.27678 -224.00024 -221.74487 -453.1324 0 986100 -453.13302 -453.13302 -5.9424713 0.88688723 4.1343943 -22.848695 -453.13302 0 986200 -453.13303 -453.13303 -0.35271079 -0.56023615 0.30383885 -0.80173508 -453.13303 0 986300 -453.13303 -453.13303 -0.066145432 -0.06344924 -0.1075353 -0.02745176 -453.13303 0 986400 -453.13303 -453.13303 0.0052011554 0.0048521077 0.0048807887 0.0058705697 -453.13303 0 986500 -453.13303 -453.13303 -0.011098413 -0.0050811416 -0.011175524 -0.017038573 -453.13303 0 986600 -453.13303 -453.13303 -0.0054896381 -0.0060203629 -0.0026274953 -0.0078210561 -453.13303 0 986700 -453.13303 -453.13303 -0.00047844468 -0.0011168693 -0.00033760353 1.9138812e-05 -453.13303 0 986800 -453.13303 -453.13303 -6.9156409e-05 -0.00016952317 -6.7337776e-05 2.9391716e-05 -453.13303 0 986900 -453.13303 -453.13303 -4.4120433e-08 -3.8001381e-08 -6.0675215e-08 -3.3684703e-08 -453.13303 0 987000 -453.13303 -453.13303 -1.1040989e-07 -1.9457236e-07 -2.7156071e-08 -1.0950125e-07 -453.13303 0 987063 -453.13303 -453.13303 -2.2890667e-10 -2.1843737e-09 -8.663586e-10 2.3640123e-09 -453.13303 0 Loop time of 0.844971 on 1 procs for 1036 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 = -453.132403279 -453.133028764 -453.133028764 Force two-norm initial, final = 0.44665 4.21292e-12 Force max component initial, final = 0.276405 2.51028e-12 Final line search alpha, max atom move = 1 2.51028e-12 Iterations, force evaluations = 1036 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69193 | 0.69193 | 0.69193 | 0.0 | 81.89 Neigh | 0.039284 | 0.039284 | 0.039284 | 0.0 | 4.65 Comm | 0.027973 | 0.027973 | 0.027973 | 0.0 | 3.31 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.13 Other | | 0.08451 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 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 : 987063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987063 -453.14081 -453.14081 -162.70123 -110.98932 -231.28056 -145.83381 -453.14081 0 987100 -453.14129 -453.14129 13.215412 -13.191556 35.754572 17.08322 -453.14129 0 987200 -453.14131 -453.14131 -0.14811532 3.5781737 1.6106401 -5.6331597 -453.14131 0 987300 -453.14131 -453.14131 1.0410569 -0.32540215 1.0048475 2.4437254 -453.14131 0 987400 -453.14131 -453.14131 0.01417876 -0.032232662 0.013627752 0.061141189 -453.14131 0 987500 -453.14131 -453.14131 -0.0014959494 -0.0039025136 0.0005008706 -0.0010862051 -453.14131 0 987512 -453.14131 -453.14131 -0.013756201 -0.0056325428 -0.039560246 0.003924185 -453.14131 0 Loop time of 0.409836 on 1 procs for 449 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 = -453.140807318 -453.141308214 -453.141308214 Force two-norm initial, final = 0.328383 4.43788e-05 Force max component initial, final = 0.245582 4.2006e-05 Final line search alpha, max atom move = 1 4.2006e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30688 | 0.30688 | 0.30688 | 0.0 | 74.88 Neigh | 0.039362 | 0.039362 | 0.039362 | 0.0 | 9.60 Comm | 0.014451 | 0.014451 | 0.014451 | 0.0 | 3.53 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.11 Other | | 0.0486 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 100 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 : 987512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987512 -453.14694 -453.14694 125.85527 123.73502 -194.9837 448.81449 -453.14694 0 987600 -453.14752 -453.14752 1.3057039 1.972416 6.0710721 -4.1263765 -453.14752 0 987700 -453.14755 -453.14755 11.224184 6.3109046 2.8700142 24.491632 -453.14755 0 987800 -453.14755 -453.14755 -2.4140567 -1.5043392 -0.87494983 -4.8628809 -453.14755 0 987900 -453.14756 -453.14756 -0.11105391 0.80523953 1.4052068 -2.5436081 -453.14756 0 988000 -453.14756 -453.14756 0.058848892 -2.0459097 1.1881878 1.0342685 -453.14756 0 988100 -453.14756 -453.14756 0.26411544 0.3917107 0.13266677 0.26796885 -453.14756 0 988172 -453.14756 -453.14756 -0.01430695 0.02012989 0.016106738 -0.079157478 -453.14756 0 Loop time of 0.639967 on 1 procs for 660 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 = -453.146935597 -453.147558609 -453.147558609 Force two-norm initial, final = 0.541761 9.27504e-05 Force max component initial, final = 0.476525 8.4028e-05 Final line search alpha, max atom move = 1 8.4028e-05 Iterations, force evaluations = 660 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45744 | 0.45744 | 0.45744 | 0.0 | 71.48 Neigh | 0.098798 | 0.098798 | 0.098798 | 0.0 | 15.44 Comm | 0.025144 | 0.025144 | 0.025144 | 0.0 | 3.93 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.11 Other | | 0.05773 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 238 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988172 -453.15081 -453.15081 -157.36484 -49.087263 -205.60556 -217.40169 -453.15081 0 988200 -453.15133 -453.15133 -281.87134 -342.03222 -150.0654 -353.51638 -453.15133 0 988300 -453.15165 -453.15165 -7.4818948 0.90807058 15.540136 -38.893891 -453.15165 0 988400 -453.15167 -453.15167 9.2083663 -11.330053 8.6932586 30.261893 -453.15167 0 988500 -453.15169 -453.15169 5.6595826 6.305493 4.0389166 6.6343383 -453.15169 0 988600 -453.15169 -453.15169 -0.70055776 -0.4087242 -0.35659808 -1.336351 -453.15169 0 988700 -453.15169 -453.15169 0.14572826 0.99495372 -0.37361913 -0.1841498 -453.15169 0 988800 -453.15169 -453.15169 -0.23030206 -0.2550301 -0.33059022 -0.10528584 -453.15169 0 988830 -453.15169 -453.15169 0.063630853 0.084662513 0.03403328 0.072196766 -453.15169 0 Loop time of 0.654545 on 1 procs for 658 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 = -453.150813956 -453.151693203 -453.151693203 Force two-norm initial, final = 0.331447 0.000141933 Force max component initial, final = 0.230832 8.98646e-05 Final line search alpha, max atom move = 1 8.98646e-05 Iterations, force evaluations = 658 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43766 | 0.43766 | 0.43766 | 0.0 | 66.86 Neigh | 0.13533 | 0.13533 | 0.13533 | 0.0 | 20.68 Comm | 0.024192 | 0.024192 | 0.024192 | 0.0 | 3.70 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.10 Other | | 0.05659 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 315 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988830 -453.16307 -453.16307 281.19128 313.69178 -102.38213 632.26419 -453.16307 0 988900 -453.16448 -453.16448 -35.367865 -13.362654 -4.4026093 -88.338332 -453.16448 0 989000 -453.16461 -453.16461 4.1747413 8.5391063 5.9166174 -1.9314998 -453.16461 0 989100 -453.16463 -453.16463 9.9212223 9.4416989 10.72145 9.6005176 -453.16463 0 989200 -453.16463 -453.16463 -0.047602333 -0.29112707 -0.36858816 0.51690823 -453.16463 0 989300 -453.16463 -453.16463 0.90143508 0.86214314 0.95132094 0.89084116 -453.16463 0 989400 -453.16464 -453.16464 -1.3974095 -0.69130605 -2.729886 -0.77103632 -453.16464 0 989500 -453.16464 -453.16464 -0.028146678 0.25019649 -0.017564117 -0.3170724 -453.16464 0 989600 -453.16464 -453.16464 0.012271749 0.0043618127 0.12088091 -0.088427473 -453.16464 0 989700 -453.16464 -453.16464 -0.00077807796 0.00046375905 0.00025414939 -0.0030521423 -453.16464 0 989727 -453.16464 -453.16464 0.00021316251 0.00012933328 -0.00053884294 0.0010489972 -453.16464 0 Loop time of 0.819275 on 1 procs for 897 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.163065879 -453.164637107 -453.164637107 Force two-norm initial, final = 0.760134 1.66745e-06 Force max component initial, final = 0.671184 1.11333e-06 Final line search alpha, max atom move = 1 1.11333e-06 Iterations, force evaluations = 897 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57535 | 0.57535 | 0.57535 | 0.0 | 70.23 Neigh | 0.14612 | 0.14612 | 0.14612 | 0.0 | 17.84 Comm | 0.029689 | 0.029689 | 0.029689 | 0.0 | 3.62 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.10 Other | | 0.06712 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 329 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989727 -453.1692 -453.1692 -99.76129 151.47744 -188.03473 -262.72657 -453.1692 0 989800 -453.1698 -453.1698 -33.360983 -10.68434 3.056626 -92.455236 -453.1698 0 989900 -453.16992 -453.16992 6.215571 7.2192264 3.6685571 7.7589294 -453.16992 0 990000 -453.16994 -453.16994 6.1051944 6.199045 4.3168583 7.7996798 -453.16994 0 990100 -453.16995 -453.16995 8.5815506 10.45638 10.542387 4.7458854 -453.16995 0 990200 -453.16995 -453.16995 0.43804965 -0.79394879 -0.95989837 3.0679961 -453.16995 0 990300 -453.16996 -453.16996 0.17848678 0.18544538 1.0230173 -0.67300239 -453.16996 0 990400 -453.16996 -453.16996 0.27753532 0.067047195 0.27086346 0.4946953 -453.16996 0 990500 -453.16996 -453.16996 0.0044104341 0.0068912815 -0.0021631124 0.0085031332 -453.16996 0 990600 -453.16996 -453.16996 0.001608357 0.0010650142 0.0013067049 0.002453352 -453.16996 0 990700 -453.16996 -453.16996 0.0010621884 0.00062967301 -2.2800641e-05 0.0025796928 -453.16996 0 990800 -453.16996 -453.16996 1.6048243e-06 -1.8465109e-05 2.336816e-05 -8.8578548e-08 -453.16996 0 990825 -453.16996 -453.16996 2.4826386e-07 1.2641544e-05 -8.7855532e-06 -3.1111987e-06 -453.16996 0 Loop time of 0.94614 on 1 procs for 1098 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 = -453.16920068 -453.16995757 -453.16995757 Force two-norm initial, final = 0.380749 2.75807e-08 Force max component initial, final = 0.27894 1.34159e-08 Final line search alpha, max atom move = 1 1.34159e-08 Iterations, force evaluations = 1098 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70949 | 0.70949 | 0.70949 | 0.0 | 74.99 Neigh | 0.11311 | 0.11311 | 0.11311 | 0.0 | 11.96 Comm | 0.03461 | 0.03461 | 0.03461 | 0.0 | 3.66 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.12 Other | | 0.08761 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 283 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990825 -453.1696 -453.1696 255.64178 437.30613 -97.918594 427.5378 -453.1696 0 990900 -453.17059 -453.17059 -0.38713725 -8.7129689 -12.547395 20.098952 -453.17059 0 991000 -453.17063 -453.17063 -31.799884 -13.625155 -27.809913 -53.964584 -453.17063 0 991100 -453.17063 -453.17063 0.3451307 0.52868783 -0.49173795 0.99844222 -453.17063 0 991200 -453.17063 -453.17063 0.68213136 0.2261306 -0.23014765 2.0504111 -453.17063 0 991300 -453.17064 -453.17064 0.41105249 0.58054715 0.65545599 -0.0028456617 -453.17064 0 991400 -453.17064 -453.17064 -0.028358429 -0.13568299 -0.082412415 0.13302012 -453.17064 0 991500 -453.17064 -453.17064 0.0047789641 -0.0034660644 0.0026460531 0.015156904 -453.17064 0 991600 -453.17064 -453.17064 0.0017953961 -0.0018458938 -0.0047240476 0.01195613 -453.17064 0 991605 -453.17064 -453.17064 -0.0023988572 -0.007062171 -0.0038325026 0.003698102 -453.17064 0 Loop time of 0.622537 on 1 procs for 780 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 = -453.169604552 -453.17063824 -453.17063824 Force two-norm initial, final = 0.666111 9.67874e-06 Force max component initial, final = 0.464224 7.49551e-06 Final line search alpha, max atom move = 1 7.49551e-06 Iterations, force evaluations = 780 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45948 | 0.45948 | 0.45948 | 0.0 | 73.81 Neigh | 0.085371 | 0.085371 | 0.085371 | 0.0 | 13.71 Comm | 0.023074 | 0.023074 | 0.023074 | 0.0 | 3.71 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.11 Other | | 0.05377 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 240 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991605 -453.15618 -453.15618 146.80335 321.75517 -39.051982 157.70686 -453.15618 0 991700 -453.15678 -453.15678 27.066029 35.181627 37.233233 8.7832266 -453.15678 0 991800 -453.15679 -453.15679 1.483682 0.46279191 0.18460293 3.8036511 -453.15679 0 991900 -453.15679 -453.15679 -0.062501235 -0.04511778 -0.094547815 -0.047838109 -453.15679 0 992000 -453.15679 -453.15679 0.078750985 0.060375621 0.025971877 0.14990546 -453.15679 0 992100 -453.15679 -453.15679 0.019062389 0.019343347 -0.034043815 0.071887634 -453.15679 0 992200 -453.15679 -453.15679 0.0047461797 0.018939983 -0.020622762 0.015921317 -453.15679 0 992300 -453.15679 -453.15679 0.0014964089 -0.002592402 0.0096542997 -0.002572671 -453.15679 0 992339 -453.15679 -453.15679 0.018485305 0.024625108 0.014845857 0.01598495 -453.15679 0 Loop time of 0.556822 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.156178962 -453.156788526 -453.156788526 Force two-norm initial, final = 0.397794 3.55919e-05 Force max component initial, final = 0.341584 2.61397e-05 Final line search alpha, max atom move = 1 2.61397e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42861 | 0.42861 | 0.42861 | 0.0 | 76.98 Neigh | 0.056773 | 0.056773 | 0.056773 | 0.0 | 10.20 Comm | 0.019907 | 0.019907 | 0.019907 | 0.0 | 3.58 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.12 Other | | 0.05072 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 164 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992339 -453.11705 -453.11705 247.93771 312.23266 44.00436 387.57612 -453.11705 0 992400 -453.11862 -453.11862 -8.9410427 6.3012942 -8.4134861 -24.710936 -453.11862 0 992500 -453.11867 -453.11867 1.5278136 -1.8416148 -7.7943554 14.219411 -453.11867 0 992600 -453.11868 -453.11868 -2.1161765 -2.4280986 -1.6408928 -2.2795381 -453.11868 0 992700 -453.11868 -453.11868 2.0355999 1.5128007 3.1433343 1.4506646 -453.11868 0 992800 -453.11868 -453.11868 -1.0827974 -2.1842306 0.0057573983 -1.0699189 -453.11868 0 992900 -453.11868 -453.11868 0.087515829 -0.019753093 0.16891143 0.11338915 -453.11868 0 993000 -453.11868 -453.11868 0.039651922 0.061474964 0.023590368 0.033890434 -453.11868 0 993100 -453.11868 -453.11868 0.017562674 0.0061597798 0.017523667 0.029004575 -453.11868 0 993200 -453.11868 -453.11868 0.034271007 0.060387953 0.048101586 -0.0056765188 -453.11868 0 993300 -453.11868 -453.11868 0.0061224255 0.012952892 0.0066440401 -0.0012296555 -453.11868 0 993400 -453.11868 -453.11868 3.3469142e-05 -0.001687433 0.0018603054 -7.2465016e-05 -453.11868 0 993500 -453.11868 -453.11868 6.7443736e-05 -7.8798312e-05 -7.4812869e-05 0.00035594239 -453.11868 0 993600 -453.11868 -453.11868 4.2115196e-06 4.3854965e-06 2.2301942e-06 6.0188683e-06 -453.11868 0 993681 -453.11868 -453.11868 -6.6838601e-08 1.7238387e-06 -1.2508651e-06 -6.7348939e-07 -453.11868 0 Loop time of 0.964955 on 1 procs for 1342 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.117045322 -453.118676621 -453.118676621 Force two-norm initial, final = 0.557193 2.38199e-09 Force max component initial, final = 0.411493 1.83033e-09 Final line search alpha, max atom move = 1 1.83033e-09 Iterations, force evaluations = 1342 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76461 | 0.76461 | 0.76461 | 0.0 | 79.24 Neigh | 0.075502 | 0.075502 | 0.075502 | 0.0 | 7.82 Comm | 0.033581 | 0.033581 | 0.033581 | 0.0 | 3.48 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.13 Other | | 0.08982 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 210 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993681 -453.05541 -453.05541 363.21737 305.14648 137.01371 647.49191 -453.05541 0 993700 -453.05817 -453.05817 11.045737 3.4068175 -9.1025407 38.832934 -453.05817 0 993800 -453.05856 -453.05856 4.261306 -15.997568 2.2148483 26.566638 -453.05856 0 993900 -453.0586 -453.0586 1.48043 2.833757 4.0537307 -2.4461977 -453.0586 0 994000 -453.05862 -453.05862 10.911371 2.8219773 16.845701 13.066434 -453.05862 0 994100 -453.05862 -453.05862 -2.7691629 -3.9625538 -4.0302095 -0.3147254 -453.05862 0 994200 -453.05863 -453.05863 0.16541341 -0.043498185 0.38282034 0.15691809 -453.05863 0 994300 -453.05863 -453.05863 1.3640941 0.3248128 1.2637156 2.5037539 -453.05863 0 994400 -453.05863 -453.05863 -7.4586368 -6.6628005 -5.2097059 -10.503404 -453.05863 0 994500 -453.05863 -453.05863 -0.1022776 0.22238505 -0.21790514 -0.31131271 -453.05863 0 994600 -453.05863 -453.05863 0.00057799978 0.00043584253 -0.0019283084 0.0032264652 -453.05863 0 994700 -453.05863 -453.05863 0.00053194103 0.003476615 -0.0009607755 -0.00092001634 -453.05863 0 994800 -453.05863 -453.05863 4.7623285e-06 -2.7929215e-05 3.7831778e-05 4.3844231e-06 -453.05863 0 994900 -453.05863 -453.05863 5.1376634e-08 5.5690658e-08 5.1649712e-09 9.3274273e-08 -453.05863 0 995000 -453.05863 -453.05863 -6.7050244e-08 -9.8081118e-08 -3.2310496e-07 2.2003535e-07 -453.05863 0 995067 -453.05863 -453.05863 -3.213345e-08 -3.5973418e-08 -2.3973363e-08 -3.6453567e-08 -453.05863 0 Loop time of 1.06237 on 1 procs for 1386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.055412248 -453.058626464 -453.058626464 Force two-norm initial, final = 0.806803 6.43599e-11 Force max component initial, final = 0.687539 3.87037e-11 Final line search alpha, max atom move = 1 3.87037e-11 Iterations, force evaluations = 1386 2787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79354 | 0.79354 | 0.79354 | 0.0 | 74.70 Neigh | 0.13502 | 0.13502 | 0.13502 | 0.0 | 12.71 Comm | 0.038934 | 0.038934 | 0.038934 | 0.0 | 3.66 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.12 Other | | 0.09339 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 386 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995067 -452.97863 -452.97863 538.65201 410.9013 302.16512 902.88962 -452.97863 0 995100 -452.98381 -452.98381 -97.239738 -146.36077 -48.56989 -96.788554 -452.98381 0 995200 -452.9843 -452.9843 -0.15557111 -6.1628054 -9.8342502 15.530342 -452.9843 0 995300 -452.98442 -452.98442 -2.705887 -2.599308 -2.6793718 -2.8389812 -452.98442 0 995400 -452.98443 -452.98443 2.0558034 1.0150232 0.55615253 4.5962345 -452.98443 0 995500 -452.98444 -452.98444 1.4530778 0.1902482 2.7082545 1.4607308 -452.98444 0 995600 -452.98444 -452.98444 3.3470149 2.4874338 2.5440398 5.0095709 -452.98444 0 995700 -452.98444 -452.98444 5.5092499 5.700974 6.7363619 4.0904138 -452.98444 0 995800 -452.98444 -452.98444 0.098654294 -0.20748152 0.1809619 0.3224825 -452.98444 0 995900 -452.98444 -452.98444 0.016644989 0.0023490827 0.046305458 0.001280427 -452.98444 0 996000 -452.98444 -452.98444 0.012830733 -0.001626916 -0.00038888024 0.040507994 -452.98444 0 996100 -452.98444 -452.98444 0.0012172945 0.00096639501 0.00054968791 0.0021358005 -452.98444 0 996200 -452.98444 -452.98444 -5.9921593e-05 -0.0001322618 4.6604402e-07 -4.7969024e-05 -452.98444 0 996283 -452.98444 -452.98444 3.6133431e-06 2.4142806e-06 4.2185742e-06 4.2071744e-06 -452.98444 0 Loop time of 0.940052 on 1 procs for 1216 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 = -452.978629033 -452.984440619 -452.984440619 Force two-norm initial, final = 1.13792 2.0036e-08 Force max component initial, final = 0.958931 4.96094e-09 Final line search alpha, max atom move = 1 4.96094e-09 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69088 | 0.69088 | 0.69088 | 0.0 | 73.49 Neigh | 0.13164 | 0.13164 | 0.13164 | 0.0 | 14.00 Comm | 0.035086 | 0.035086 | 0.035086 | 0.0 | 3.73 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.11 Other | | 0.08123 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 371 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996283 -452.90279 -452.90279 548.24288 283.85217 309.76729 1051.1092 -452.90279 0 996300 -452.90858 -452.90858 -222.03404 -508.7191 44.06024 -201.44327 -452.90858 0 996400 -452.91029 -452.91029 4.2817073 1.253257 1.7910459 9.8008192 -452.91029 0 996500 -452.91035 -452.91035 -1.324231 -3.7430233 -2.8760072 2.6463376 -452.91035 0 996600 -452.91035 -452.91035 -27.350717 -15.249171 -14.608216 -52.194764 -452.91035 0 996700 -452.91035 -452.91035 1.0564346 0.52056935 0.63501321 2.0137212 -452.91035 0 996800 -452.91036 -452.91036 -0.33819777 0.059519531 0.7668843 -1.8409971 -452.91036 0 996900 -452.91036 -452.91036 2.0837845 -0.75854739 2.931326 4.0785748 -452.91036 0 997000 -452.91036 -452.91036 -0.1225045 -0.1614995 0.32575577 -0.53176976 -452.91036 0 997100 -452.91036 -452.91036 0.0017757344 -0.0039754737 0.0037157919 0.0055868849 -452.91036 0 997160 -452.91036 -452.91036 0.00059416646 0.0042556494 -0.0025732539 0.00010010391 -452.91036 0 Loop time of 0.721684 on 1 procs for 877 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 = -452.9027901 -452.910357009 -452.910357009 Force two-norm initial, final = 1.2387 7.41244e-06 Force max component initial, final = 1.11676 4.5243e-06 Final line search alpha, max atom move = 1 4.5243e-06 Iterations, force evaluations = 877 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50337 | 0.50337 | 0.50337 | 0.0 | 69.75 Neigh | 0.13049 | 0.13049 | 0.13049 | 0.0 | 18.08 Comm | 0.028116 | 0.028116 | 0.028116 | 0.0 | 3.90 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.10 Other | | 0.0588 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 370 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997160 -452.8235 -452.8235 450.13236 224.37392 238.7729 887.25027 -452.8235 0 997200 -452.82902 -452.82902 -190.92984 -150.71051 -92.461416 -329.61759 -452.82902 0 997300 -452.82956 -452.82956 -29.178296 -10.287631 -39.481589 -37.765669 -452.82956 0 997400 -452.82963 -452.82963 3.6984615 -3.3097976 -0.96867046 15.373853 -452.82963 0 997500 -452.8297 -452.8297 -10.389882 -16.762947 -19.105984 4.6992852 -452.8297 0 997600 -452.82972 -452.82972 -10.146617 -4.0635002 -22.400235 -3.9761145 -452.82972 0 997700 -452.82975 -452.82975 -15.583766 -15.682026 -18.260104 -12.809167 -452.82975 0 997800 -452.82975 -452.82975 -0.068677333 -0.18485955 -0.036701469 0.015529015 -452.82975 0 997900 -452.82975 -452.82975 0.0047508123 -0.039216403 -0.038896354 0.092365193 -452.82975 0 998000 -452.82975 -452.82975 -0.034896249 -0.0076990122 -0.018430224 -0.078559512 -452.82975 0 998100 -452.82975 -452.82975 -0.037709977 -0.0072218838 -0.0045392438 -0.1013688 -452.82975 0 998200 -452.82975 -452.82975 -0.006859561 -0.0041457575 -1.7471283e-05 -0.016415454 -452.82975 0 998300 -452.82975 -452.82975 -1.7667241e-06 -2.770258e-06 -1.3957132e-06 -1.134201e-06 -452.82975 0 998400 -452.82975 -452.82975 -1.7536347e-07 -1.9880867e-07 -1.5864057e-07 -1.6864118e-07 -452.82975 0 998500 -452.82975 -452.82975 -2.0197891e-08 -3.2083271e-08 -1.006594e-08 -1.8444463e-08 -452.82975 0 998592 -452.82975 -452.82975 2.4962011e-09 7.9967856e-09 -1.4612577e-09 9.5307532e-10 -452.82975 0 Loop time of 1.12423 on 1 procs for 1432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.823504201 -452.829747895 -452.829747895 Force two-norm initial, final = 1.04295 8.91881e-12 Force max component initial, final = 0.943 8.50537e-12 Final line search alpha, max atom move = 1 8.50537e-12 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8184 | 0.8184 | 0.8184 | 0.0 | 72.80 Neigh | 0.16679 | 0.16679 | 0.16679 | 0.0 | 14.84 Comm | 0.041959 | 0.041959 | 0.041959 | 0.0 | 3.73 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.10 Other | | 0.09567 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 469 Dangerous builds = 358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998592 -452.75249 -452.75249 427.07956 436.79613 246.17836 598.26418 -452.75249 0 998600 -452.75565 -452.75565 -98.99744 -26.492536 -106.52563 -163.97415 -452.75565 0 998700 -452.75634 -452.75634 -23.146912 -81.77472 29.71144 -17.377455 -452.75634 0 998800 -452.75638 -452.75638 4.808355 5.1663024 4.9578677 4.3008948 -452.75638 0 998900 -452.75638 -452.75638 -0.13539591 2.9374735 -5.9465831 2.6029219 -452.75638 0 999000 -452.75638 -452.75638 0.27350081 0.40121865 -0.28577594 0.70505972 -452.75638 0 999100 -452.75639 -452.75639 -0.24070866 -0.67278095 0.092132187 -0.14147723 -452.75639 0 999200 -452.75639 -452.75639 -0.74527848 0.4643951 -1.2265092 -1.4737213 -452.75639 0 999300 -452.75639 -452.75639 0.012283449 0.020226324 0.042269843 -0.025645819 -452.75639 0 999400 -452.75639 -452.75639 -0.0048433603 0.015186649 -1.0367884e-05 -0.029706362 -452.75639 0 999500 -452.75639 -452.75639 0.027288497 0.024947343 0.026188652 0.030729495 -452.75639 0 999600 -452.75639 -452.75639 -0.0028288217 -0.0019878237 -0.0052589334 -0.0012397082 -452.75639 0 999700 -452.75639 -452.75639 0.00032230178 0.00029861417 0.00029983629 0.00036845488 -452.75639 0 999800 -452.75639 -452.75639 -5.326831e-07 -1.7536161e-06 4.4189212e-07 -2.8632534e-07 -452.75639 0 999900 -452.75639 -452.75639 1.4777098e-07 2.1583353e-08 2.0840753e-07 2.1332205e-07 -452.75639 0 999966 -452.75639 -452.75639 1.1376519e-08 -1.4526686e-08 -2.0262046e-08 6.891829e-08 -452.75639 0 Loop time of 1.0026 on 1 procs for 1374 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 = -452.752491973 -452.756386763 -452.756386763 Force two-norm initial, final = 0.870467 7.94312e-11 Force max component initial, final = 0.636112 7.3287e-11 Final line search alpha, max atom move = 1 7.3287e-11 Iterations, force evaluations = 1374 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79346 | 0.79346 | 0.79346 | 0.0 | 79.14 Neigh | 0.08144 | 0.08144 | 0.08144 | 0.0 | 8.12 Comm | 0.03465 | 0.03465 | 0.03465 | 0.0 | 3.46 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.03 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.12 Other | | 0.09163 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 220 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999966 -452.7494 -452.7494 -38.127005 -69.848598 -91.77382 47.241403 -452.7494 0 1000000 -452.74942 -452.74942 11.487919 11.812196 9.5873351 13.064225 -452.74942 0 1000100 -452.74942 -452.74942 -1.6276443 -3.5519299 0.38275491 -1.7137578 -452.74942 0 1000200 -452.74942 -452.74942 -0.3330985 -0.34818069 -0.28828993 -0.36282488 -452.74942 0 1000300 -452.74942 -452.74942 -0.0024230359 -0.004962449 -0.044645359 0.0423387 -452.74942 0 1000396 -452.74942 -452.74942 -0.011574792 0.00020806397 -0.019753292 -0.015179149 -452.74942 0 Loop time of 0.31391 on 1 procs for 430 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 = -452.74940096 -452.749422797 -452.749422797 Force two-norm initial, final = 0.1335 2.88049e-05 Force max component initial, final = 0.0976048 2.10091e-05 Final line search alpha, max atom move = 1 2.10091e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26144 | 0.26144 | 0.26144 | 0.0 | 83.28 Neigh | 0.010306 | 0.010306 | 0.010306 | 0.0 | 3.28 Comm | 0.010346 | 0.010346 | 0.010346 | 0.0 | 3.30 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.13 Other | | 0.03135 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 1000396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000396 -452.67363 -452.67363 334.18851 62.381663 178.16246 762.02139 -452.67363 0 1000400 -452.67393 -452.67393 -33.734138 -178.4492 -214.30087 291.54765 -452.67393 0 1000500 -452.67689 -452.67689 -30.755003 -31.004461 -22.998225 -38.262324 -452.67689 0 1000600 -452.67693 -452.67693 -1.9166751 -0.28593335 -1.2443005 -4.2197915 -452.67693 0 1000700 -452.67693 -452.67693 -1.0033263 -2.3565614 -0.54239967 -0.11101775 -452.67693 0 1000800 -452.67693 -452.67693 -1.0671571 0.10215492 -3.0081085 -0.29551785 -452.67693 0 1000900 -452.67693 -452.67693 -0.014161441 -0.013586257 -0.0054487499 -0.023449316 -452.67693 0 1001000 -452.67693 -452.67693 -0.0037126025 0.0041332005 -0.0092458512 -0.0060251568 -452.67693 0 1001100 -452.67693 -452.67693 8.7331931e-06 -0.00018959091 0.00067316138 -0.00045737088 -452.67693 0 1001200 -452.67693 -452.67693 4.962034e-07 4.9844978e-07 4.5706527e-07 5.3309515e-07 -452.67693 0 1001300 -452.67693 -452.67693 2.6256245e-08 4.4661339e-08 1.7825752e-08 1.6281643e-08 -452.67693 0 1001323 -452.67693 -452.67693 -1.73024e-08 -9.4518962e-09 -1.5970359e-08 -2.6484946e-08 -452.67693 0 Loop time of 0.708811 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.673625694 -452.676934277 -452.676934277 Force two-norm initial, final = 0.865502 4.49445e-11 Force max component initial, final = 0.810425 2.81631e-11 Final line search alpha, max atom move = 1 2.81631e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5402 | 0.5402 | 0.5402 | 0.0 | 76.21 Neigh | 0.081716 | 0.081716 | 0.081716 | 0.0 | 11.53 Comm | 0.024962 | 0.024962 | 0.024962 | 0.0 | 3.52 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.11 Other | | 0.06096 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 224 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001323 -452.6054 -452.6054 317.1833 54.137254 203.98425 693.42839 -452.6054 0 1001400 -452.60805 -452.60805 -6.6971916 -11.275125 -11.175375 2.3589254 -452.60805 0 1001500 -452.60809 -452.60809 -0.84374947 -2.0156047 0.36061261 -0.87625627 -452.60809 0 1001600 -452.60809 -452.60809 0.50358422 0.69074602 0.56934406 0.25066258 -452.60809 0 1001700 -452.60809 -452.60809 -0.094027494 -0.19956479 -0.10527716 0.022759473 -452.60809 0 1001800 -452.60809 -452.60809 -0.031911285 -0.070654784 -0.020701946 -0.0043771235 -452.60809 0 1001900 -452.60809 -452.60809 -0.0001776026 0.00019472075 -0.0010400042 0.00031247566 -452.60809 0 1002000 -452.60809 -452.60809 -7.3468373e-05 -0.000150778 -3.2897922e-05 -3.6729199e-05 -452.60809 0 1002100 -452.60809 -452.60809 2.217313e-06 2.1392005e-06 2.1599741e-06 2.3527643e-06 -452.60809 0 1002200 -452.60809 -452.60809 1.9684e-08 -1.0919177e-08 -6.0328206e-08 1.3029938e-07 -452.60809 0 1002201 -452.60809 -452.60809 -2.4466033e-07 -2.7272205e-07 -2.9310513e-07 -1.681538e-07 -452.60809 0 Loop time of 0.638064 on 1 procs for 878 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 = -452.60539969 -452.608089564 -452.608089564 Force two-norm initial, final = 0.79766 4.63063e-10 Force max component initial, final = 0.737623 3.11829e-10 Final line search alpha, max atom move = 1 3.11829e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50903 | 0.50903 | 0.50903 | 0.0 | 79.78 Neigh | 0.049284 | 0.049284 | 0.049284 | 0.0 | 7.72 Comm | 0.021526 | 0.021526 | 0.021526 | 0.0 | 3.37 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.12 Other | | 0.05732 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 140 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002201 -452.54421 -452.54421 325.57754 63.071249 287.55925 626.10211 -452.54421 0 1002300 -452.5464 -452.5464 -1.833634 -4.2508927 1.5456035 -2.7956127 -452.5464 0 1002400 -452.54641 -452.54641 1.8725666 2.5961173 1.4146966 1.6068859 -452.54641 0 1002500 -452.54641 -452.54641 0.014083393 -0.12089271 0.094060322 0.069082569 -452.54641 0 1002600 -452.54641 -452.54641 0.019421473 1.1410193 -1.1895892 0.10683425 -452.54641 0 1002700 -452.54641 -452.54641 -0.01745752 -0.0062133054 -0.0039362865 -0.042222969 -452.54641 0 1002800 -452.54641 -452.54641 0.012849752 0.018336605 0.021015309 -0.00080265653 -452.54641 0 1002900 -452.54641 -452.54641 -6.7275749e-05 -0.0041089969 0.0013620467 0.002545123 -452.54641 0 1002908 -452.54641 -452.54641 0.00010366083 -0.0055917368 0.0016940663 0.0042086531 -452.54641 0 Loop time of 0.530039 on 1 procs for 707 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 = -452.544210765 -452.546411943 -452.546411943 Force two-norm initial, final = 0.758275 7.7304e-06 Force max component initial, final = 0.666136 5.95155e-06 Final line search alpha, max atom move = 1 5.95155e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41628 | 0.41628 | 0.41628 | 0.0 | 78.54 Neigh | 0.045488 | 0.045488 | 0.045488 | 0.0 | 8.58 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 3.41 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.12 Other | | 0.04948 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15531 ave 15531 max 15531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15531 Ave neighs/atom = 133.888 Neighbor list builds = 115 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002908 -452.49394 -452.49394 353.33389 92.491608 406.62844 560.88163 -452.49394 0 1003000 -452.49551 -452.49551 4.8151421 0.84546828 -0.78549659 14.385455 -452.49551 0 1003100 -452.49553 -452.49553 4.2924043 0.59627248 -0.14780904 12.428749 -452.49553 0 1003200 -452.49553 -452.49553 -0.57630061 -0.25280908 -0.90222701 -0.57386575 -452.49553 0 1003300 -452.49554 -452.49554 0.2287947 0.22306684 0.48211567 -0.018798398 -452.49554 0 1003400 -452.49554 -452.49554 0.10701133 0.11334763 0.12947331 0.078213058 -452.49554 0 1003500 -452.49554 -452.49554 0.0026051827 -0.0010590606 0.0059170599 0.0029575487 -452.49554 0 1003600 -452.49554 -452.49554 0.0093140443 0.01310188 0.0059193975 0.0089208559 -452.49554 0 1003615 -452.49554 -452.49554 0.0038725979 0.0044388945 0.0050650741 0.0021138251 -452.49554 0 Loop time of 0.542205 on 1 procs for 707 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 = -452.493940817 -452.495535142 -452.495535142 Force two-norm initial, final = 0.761123 7.61002e-06 Force max component initial, final = 0.596869 5.39025e-06 Final line search alpha, max atom move = 1 5.39025e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42379 | 0.42379 | 0.42379 | 0.0 | 78.16 Neigh | 0.050148 | 0.050148 | 0.050148 | 0.0 | 9.25 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 3.46 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.12 Other | | 0.04871 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15531 ave 15531 max 15531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15531 Ave neighs/atom = 133.888 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003615 -452.45207 -452.45207 110.9649 14.089201 3.8142059 314.9913 -452.45207 0 1003700 -452.4526 -452.4526 -20.163338 -19.689904 -21.974774 -18.825335 -452.4526 0 1003800 -452.45261 -452.45261 0.80124992 0.69849184 -0.33691751 2.0421754 -452.45261 0 1003900 -452.45261 -452.45261 -0.62712585 -0.23264702 -0.83659139 -0.81213915 -452.45261 0 1004000 -452.45261 -452.45261 -0.14126835 -0.093353226 -0.15243512 -0.17801672 -452.45261 0 1004100 -452.45261 -452.45261 -0.036455871 -0.038540869 -0.044392683 -0.026434062 -452.45261 0 1004200 -452.45261 -452.45261 -0.093378837 -0.063428309 -0.024993445 -0.19171476 -452.45261 0 1004300 -452.45261 -452.45261 -0.030842824 -0.02028355 -0.080635833 0.0083909106 -452.45261 0 1004400 -452.45261 -452.45261 0.055460642 0.03289938 0.046805051 0.086677494 -452.45261 0 1004500 -452.45261 -452.45261 0.00067011394 0.00021684018 0.0024629731 -0.00066947145 -452.45261 0 1004564 -452.45261 -452.45261 0.00047626028 -0.0011680604 0.0026238748 -2.7033548e-05 -452.45261 0 Loop time of 0.670923 on 1 procs for 949 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 = -452.45207429 -452.452610321 -452.452610321 Force two-norm initial, final = 0.347566 3.13204e-06 Force max component initial, final = 0.335265 2.7931e-06 Final line search alpha, max atom move = 1 2.7931e-06 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55034 | 0.55034 | 0.55034 | 0.0 | 82.03 Neigh | 0.035893 | 0.035893 | 0.035893 | 0.0 | 5.35 Comm | 0.022074 | 0.022074 | 0.022074 | 0.0 | 3.29 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.12 Other | | 0.06167 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004564 -452.41712 -452.41712 223.03468 205.86459 155.03949 308.19997 -452.41712 0 1004600 -452.41766 -452.41766 -2.5916603 -1.6755572 -18.04684 11.947417 -452.41766 0 1004700 -452.4177 -452.4177 -0.78688754 -0.79552147 -0.90022754 -0.66491361 -452.4177 0 1004800 -452.41771 -452.41771 -0.27096007 -0.01785795 -0.13289319 -0.66212908 -452.41771 0 1004900 -452.41771 -452.41771 -0.16601781 -0.25069565 -0.074826595 -0.17253118 -452.41771 0 1005000 -452.41771 -452.41771 0.036863554 0.050199259 0.077062713 -0.016671309 -452.41771 0 1005100 -452.41771 -452.41771 -0.00064884035 0.0010610887 -0.011609444 0.0086018347 -452.41771 0 1005200 -452.41771 -452.41771 -0.002248302 -0.0056169903 -0.0051141885 0.0039862729 -452.41771 0 1005300 -452.41771 -452.41771 -0.00068401246 0.0014760934 0.0033391855 -0.0068673163 -452.41771 0 1005400 -452.41771 -452.41771 0.00014706031 1.9798938e-05 0.00019591197 0.00022547002 -452.41771 0 1005429 -452.41771 -452.41771 2.1108612e-05 -3.4639632e-05 9.9414441e-05 -1.4489728e-06 -452.41771 0 Loop time of 0.593413 on 1 procs for 865 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 = -452.417124102 -452.417706222 -452.417706222 Force two-norm initial, final = 0.437176 1.14222e-07 Force max component initial, final = 0.328061 1.05835e-07 Final line search alpha, max atom move = 1 1.05835e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48601 | 0.48601 | 0.48601 | 0.0 | 81.90 Neigh | 0.033014 | 0.033014 | 0.033014 | 0.0 | 5.56 Comm | 0.019599 | 0.019599 | 0.019599 | 0.0 | 3.30 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.12 Other | | 0.05394 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 90 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 : 1005429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005429 -452.40265 -452.40265 138.24798 519.61941 -272.99651 168.12104 -452.40265 0 1005500 -452.40304 -452.40304 5.6564795 5.8050519 6.2550784 4.9093082 -452.40304 0 1005600 -452.40304 -452.40304 -4.5340741 -5.8263092 -5.1295853 -2.6463277 -452.40304 0 1005700 -452.40304 -452.40304 0.36948336 0.66219892 0.28347209 0.16277907 -452.40304 0 1005800 -452.40304 -452.40304 0.1225229 0.21844346 0.087549335 0.061575891 -452.40304 0 1005900 -452.40304 -452.40304 0.010259182 0.0053592563 0.0097855488 0.01563274 -452.40304 0 1006000 -452.40304 -452.40304 -0.0007353254 0.0010822221 -0.0013263811 -0.0019618172 -452.40304 0 1006100 -452.40304 -452.40304 0.00043698357 0.00091145721 -0.0012624766 0.0016619701 -452.40304 0 1006200 -452.40304 -452.40304 0.00022978821 0.00022001147 0.00023844912 0.00023090403 -452.40304 0 1006300 -452.40304 -452.40304 -8.5607942e-09 4.9578308e-09 -6.1044575e-08 3.0404362e-08 -452.40304 0 1006400 -452.40304 -452.40304 -5.1660978e-09 -2.5356087e-09 -5.8968218e-09 -7.065863e-09 -452.40304 0 1006463 -452.40304 -452.40304 -2.1407525e-09 -3.7430222e-09 -1.4601737e-09 -1.2190615e-09 -452.40304 0 Loop time of 0.711954 on 1 procs for 1034 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.402652637 -452.403042376 -452.403042376 Force two-norm initial, final = 0.65207 8.17363e-12 Force max component initial, final = 0.553185 3.98323e-12 Final line search alpha, max atom move = 1 3.98323e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58607 | 0.58607 | 0.58607 | 0.0 | 82.32 Neigh | 0.038068 | 0.038068 | 0.038068 | 0.0 | 5.35 Comm | 0.023027 | 0.023027 | 0.023027 | 0.0 | 3.23 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.11 Other | | 0.0638 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006463 -452.404 -452.404 19.746886 20.440142 34.774537 4.0259799 -452.404 0 1006500 -452.404 -452.404 -0.30008827 -0.92306149 0.58965417 -0.56685749 -452.404 0 1006600 -452.404 -452.404 0.037323826 -0.091758876 -0.075186896 0.27891725 -452.404 0 1006700 -452.404 -452.404 -0.0013357066 0.015057581 -0.01190007 -0.0071646303 -452.404 0 1006800 -452.404 -452.404 -0.00014866757 -0.00026447521 -0.00020292729 2.1399792e-05 -452.404 0 1006900 -452.404 -452.404 7.629322e-06 5.971173e-06 5.2019102e-06 1.1714883e-05 -452.404 0 1007000 -452.404 -452.404 -8.8264145e-07 -6.8580163e-07 -1.541048e-06 -4.2107473e-07 -452.404 0 1007100 -452.404 -452.404 -3.14259e-08 -4.620743e-08 -4.1888179e-08 -6.1820914e-09 -452.404 0 1007147 -452.404 -452.404 -6.1733777e-09 -2.7043994e-08 6.898614e-10 7.8339996e-09 -452.404 0 Loop time of 0.477279 on 1 procs for 684 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 = -452.403995679 -452.403996599 -452.403996599 Force two-norm initial, final = 0.043249 4.63035e-11 Force max component initial, final = 0.0370241 2.87937e-11 Final line search alpha, max atom move = 1 2.87937e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41258 | 0.41258 | 0.41258 | 0.0 | 86.44 Neigh | 0.0017138 | 0.0017138 | 0.0017138 | 0.0 | 0.36 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 3.11 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.13 Other | | 0.04738 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 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 : 1007147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007147 -452.424 -452.424 -292.99378 -654.30802 65.799406 -290.47273 -452.424 0 1007200 -452.42464 -452.42464 -6.6681222 -0.19736877 -1.0635571 -18.743441 -452.42464 0 1007300 -452.42466 -452.42466 1.022891 0.18565144 -1.7055958 4.5886173 -452.42466 0 1007400 -452.42467 -452.42467 -0.48119485 0.13862916 -0.71521863 -0.86699507 -452.42467 0 1007500 -452.42467 -452.42467 0.22157289 -0.13359464 0.42189614 0.37641719 -452.42467 0 1007600 -452.42467 -452.42467 0.065376441 0.074103222 0.014217708 0.10780839 -452.42467 0 1007613 -452.42467 -452.42467 -0.018148949 -0.0096479952 -0.054805387 0.010006534 -452.42467 0 Loop time of 0.372997 on 1 procs for 466 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 = -452.423995054 -452.424667876 -452.424667876 Force two-norm initial, final = 0.770151 7.18603e-05 Force max component initial, final = 0.696642 5.83229e-05 Final line search alpha, max atom move = 1 5.83229e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2737 | 0.2737 | 0.2737 | 0.0 | 73.38 Neigh | 0.055012 | 0.055012 | 0.055012 | 0.0 | 14.75 Comm | 0.013493 | 0.013493 | 0.013493 | 0.0 | 3.62 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.11 Other | | 0.0303 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 152 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 : 1007613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007613 -452.46149 -452.46149 -156.81117 -102.77012 -88.508072 -279.15532 -452.46149 0 1007700 -452.4619 -452.4619 6.0184561 2.3803678 8.8105104 6.86449 -452.4619 0 1007800 -452.46192 -452.46192 -0.32281172 -0.48748834 -1.3413453 0.8603985 -452.46192 0 1007900 -452.46192 -452.46192 0.3989995 0.68420161 0.15682241 0.35597448 -452.46192 0 1008000 -452.46192 -452.46192 0.10334682 0.12071182 0.14911978 0.04020885 -452.46192 0 1008100 -452.46192 -452.46192 -0.0011642979 0.00058866111 -0.0006105348 -0.0034710201 -452.46192 0 1008200 -452.46192 -452.46192 -0.00072718302 -0.0020531735 -0.0017638721 0.0016354966 -452.46192 0 1008300 -452.46192 -452.46192 -0.00092277399 -0.0019792341 -0.0013316415 0.00054255367 -452.46192 0 1008360 -452.46192 -452.46192 -0.00028661341 2.7058023e-05 -0.00061098637 -0.00027591187 -452.46192 0 Loop time of 0.565023 on 1 procs for 747 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 = -452.46148933 -452.461915334 -452.461915334 Force two-norm initial, final = 0.339914 7.16009e-07 Force max component initial, final = 0.297167 6.50339e-07 Final line search alpha, max atom move = 1 6.50339e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43712 | 0.43712 | 0.43712 | 0.0 | 77.36 Neigh | 0.059042 | 0.059042 | 0.059042 | 0.0 | 10.45 Comm | 0.019627 | 0.019627 | 0.019627 | 0.0 | 3.47 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.13 Other | | 0.04839 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15533 Ave neighs/atom = 133.905 Neighbor list builds = 159 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008360 -452.50568 -452.50568 -159.57439 -11.964021 -107.24276 -359.5164 -452.50568 0 1008400 -452.50637 -452.50637 61.686996 39.293189 80.967326 64.800472 -452.50637 0 1008500 -452.50641 -452.50641 2.9371397 3.1861804 1.8007612 3.8244775 -452.50641 0 1008600 -452.50642 -452.50642 0.0011858472 -0.17235086 0.21857218 -0.042663782 -452.50642 0 1008700 -452.50642 -452.50642 0.19488509 0.22605483 0.49586123 -0.13726078 -452.50642 0 1008800 -452.50642 -452.50642 -0.0059847031 -0.028518379 0.0091678147 0.0013964546 -452.50642 0 1008900 -452.50642 -452.50642 0.013728471 0.021649432 -0.0089116117 0.028447593 -452.50642 0 1009000 -452.50642 -452.50642 0.01007486 0.0051145205 0.016654172 0.0084558864 -452.50642 0 1009100 -452.50642 -452.50642 -0.00048639309 0.0087796473 -0.019492015 0.0092531887 -452.50642 0 1009200 -452.50642 -452.50642 0.0059251888 0.0073726004 0.0070351273 0.0033678389 -452.50642 0 1009300 -452.50642 -452.50642 0.0013471702 0.0013682141 0.00054590231 0.0021273941 -452.50642 0 1009362 -452.50642 -452.50642 0.0045892265 0.0036489395 0.0048467669 0.0052719731 -452.50642 0 Loop time of 0.717904 on 1 procs for 1002 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 = -452.50567935 -452.506419584 -452.506419584 Force two-norm initial, final = 0.412209 9.03259e-06 Force max component initial, final = 0.382677 5.61185e-06 Final line search alpha, max atom move = 1 5.61185e-06 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5764 | 0.5764 | 0.5764 | 0.0 | 80.29 Neigh | 0.053705 | 0.053705 | 0.053705 | 0.0 | 7.48 Comm | 0.023741 | 0.023741 | 0.023741 | 0.0 | 3.31 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.12 Other | | 0.063 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 149 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009362 -452.55822 -452.55822 -267.61899 -41.198084 -254.91482 -506.74406 -452.55822 0 1009400 -452.5595 -452.5595 7.3628588 -9.0009767 -11.366381 42.455934 -452.5595 0 1009500 -452.55973 -452.55973 -0.089419505 -2.4000818 -2.8641102 4.9959335 -452.55973 0 1009600 -452.55973 -452.55973 3.3232305 5.361081 2.7413174 1.8672931 -452.55973 0 1009700 -452.55973 -452.55973 -0.43269679 -0.48587155 -0.067027631 -0.74519118 -452.55973 0 1009800 -452.55973 -452.55973 -0.017641994 -0.0028182744 0.05901185 -0.10911956 -452.55973 0 1009900 -452.55973 -452.55973 0.16203451 0.12106339 0.24383604 0.1212041 -452.55973 0 1010000 -452.55973 -452.55973 0.00096357413 0.0011981677 0.001152813 0.00053974169 -452.55973 0 1010005 -452.55973 -452.55973 -0.00071799824 3.8945475e-05 -0.0026021351 0.00040919494 -452.55973 0 Loop time of 0.517364 on 1 procs for 643 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 = -452.558216114 -452.559733999 -452.559733999 Force two-norm initial, final = 0.622481 2.9844e-06 Force max component initial, final = 0.539327 2.76933e-06 Final line search alpha, max atom move = 1 2.76933e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3742 | 0.3742 | 0.3742 | 0.0 | 72.33 Neigh | 0.081533 | 0.081533 | 0.081533 | 0.0 | 15.76 Comm | 0.019055 | 0.019055 | 0.019055 | 0.0 | 3.68 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.10 Other | | 0.04194 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 228 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010005 -452.62064 -452.62064 -326.80996 -57.210267 -311.81722 -611.4024 -452.62064 0 1010100 -452.62282 -452.62282 -4.9539372 12.594253 12.9374 -40.393464 -452.62282 0 1010200 -452.6229 -452.6229 1.3181843 -0.4896056 -0.76432365 5.208482 -452.6229 0 1010300 -452.6229 -452.6229 -0.038080242 0.04641217 0.059506194 -0.22015909 -452.6229 0 1010400 -452.6229 -452.6229 0.32936375 -0.27195802 0.66296699 0.59708227 -452.6229 0 1010500 -452.6229 -452.6229 0.015259443 -0.0053156662 0.0086128374 0.042481157 -452.6229 0 1010600 -452.6229 -452.6229 -0.0040779005 -0.020805696 -0.0061250222 0.014697017 -452.6229 0 1010700 -452.6229 -452.6229 -0.0049279033 -0.0067430425 -0.0097601864 0.001719519 -452.6229 0 1010800 -452.6229 -452.6229 -0.0077201884 -0.0066396601 -0.0042127752 -0.01230813 -452.6229 0 1010900 -452.6229 -452.6229 -0.00039092463 -0.00054563559 -0.00017085239 -0.00045628591 -452.6229 0 1010951 -452.6229 -452.6229 0.00021487632 0.00016768832 0.00016050606 0.00031643457 -452.6229 0 Loop time of 0.708815 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 = -452.620644733 -452.622903446 -452.622903446 Force two-norm initial, final = 0.754303 4.32395e-07 Force max component initial, final = 0.650599 3.36737e-07 Final line search alpha, max atom move = 1 3.36737e-07 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54309 | 0.54309 | 0.54309 | 0.0 | 76.62 Neigh | 0.080989 | 0.080989 | 0.080989 | 0.0 | 11.43 Comm | 0.024646 | 0.024646 | 0.024646 | 0.0 | 3.48 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.11 Other | | 0.05913 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 226 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010951 -452.68873 -452.68873 -254.28985 -12.822488 -227.46926 -522.57779 -452.68873 0 1011000 -452.691 -452.691 14.535416 25.463144 30.525732 -12.382627 -452.691 0 1011100 -452.6912 -452.6912 0.036478548 -0.74964313 2.2738836 -1.4148049 -452.6912 0 1011200 -452.69122 -452.69122 -2.2082316 -0.36984776 -0.97688148 -5.2779657 -452.69122 0 1011300 -452.69122 -452.69122 -12.115559 -10.291715 -13.872045 -12.182917 -452.69122 0 1011400 -452.69123 -452.69123 2.257846 2.834284 3.1096052 0.82964878 -452.69123 0 1011500 -452.69124 -452.69124 -3.8130739 -2.1922959 -1.3211899 -7.9257359 -452.69124 0 1011600 -452.69125 -452.69125 -1.7670968 -0.32903859 0.43587661 -5.4081283 -452.69125 0 1011700 -452.69125 -452.69125 -0.39430465 -0.21464504 -1.0671927 0.098923754 -452.69125 0 1011800 -452.69125 -452.69125 -0.10610378 -0.14537418 -0.074064529 -0.098872642 -452.69125 0 1011842 -452.69125 -452.69125 -0.047000381 -0.068524473 -0.0027249625 -0.069751706 -452.69125 0 Loop time of 0.788285 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.68873007 -452.691250002 -452.691250002 Force two-norm initial, final = 0.634658 0.000114067 Force max component initial, final = 0.555964 7.4216e-05 Final line search alpha, max atom move = 1 7.4216e-05 Iterations, force evaluations = 891 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53198 | 0.53198 | 0.53198 | 0.0 | 67.49 Neigh | 0.16572 | 0.16572 | 0.16572 | 0.0 | 21.02 Comm | 0.030348 | 0.030348 | 0.030348 | 0.0 | 3.85 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Other | | 0.05934 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 460 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011842 -452.76457 -452.76457 -641.66686 -262.00877 -195.55789 -1467.4339 -452.76457 0 1011900 -452.77407 -452.77407 56.865388 -5.4185128 58.214167 117.80051 -452.77407 0 1012000 -452.77481 -452.77481 2.6737296 -8.3266983 -23.057953 39.40584 -452.77481 0 1012100 -452.77498 -452.77498 -41.674691 -15.589264 -8.8910389 -100.54377 -452.77498 0 1012200 -452.77501 -452.77501 5.3424768 11.301664 11.881028 -7.1552617 -452.77501 0 1012300 -452.77504 -452.77504 4.9459103 -5.1563809 10.088554 9.9055574 -452.77504 0 1012400 -452.77504 -452.77504 0.77037752 0.26740513 -0.268574 2.3123014 -452.77504 0 1012500 -452.77504 -452.77504 -0.72397112 0.065320629 -1.5517898 -0.68544417 -452.77504 0 1012600 -452.77504 -452.77504 -0.06780669 -0.048634275 0.050985526 -0.20577132 -452.77504 0 1012700 -452.77504 -452.77504 0.0030779504 -0.011016121 0.026416088 -0.0061661159 -452.77504 0 1012725 -452.77504 -452.77504 -0.00050964091 0.0010509617 -0.0039298279 0.0013499435 -452.77504 0 Loop time of 0.857126 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.764574775 -452.77504388 -452.77504388 Force two-norm initial, final = 1.62402 5.60458e-06 Force max component initial, final = 1.56089 4.17676e-06 Final line search alpha, max atom move = 1 4.17676e-06 Iterations, force evaluations = 883 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57816 | 0.57816 | 0.57816 | 0.0 | 67.45 Neigh | 0.17671 | 0.17671 | 0.17671 | 0.0 | 20.62 Comm | 0.033464 | 0.033464 | 0.033464 | 0.0 | 3.90 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.10 Other | | 0.06778 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 472 Dangerous builds = 355 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012725 -452.8654 -452.8654 -582.05563 -357.00259 -302.90249 -1086.2618 -452.8654 0 1012800 -452.87202 -452.87202 -63.609755 -92.866779 -124.59075 26.62827 -452.87202 0 1012900 -452.87235 -452.87235 3.4393904 6.9846438 5.9970894 -2.663562 -452.87235 0 1013000 -452.87238 -452.87238 -13.604559 -8.0701181 -15.156945 -17.586614 -452.87238 0 1013100 -452.87238 -452.87238 -0.10191344 -0.47186643 -0.5565512 0.72267729 -452.87238 0 1013200 -452.87238 -452.87238 0.30176941 0.59862624 -0.062694344 0.36937633 -452.87238 0 1013300 -452.87239 -452.87239 0.59753247 -0.35095247 0.22469803 1.9188518 -452.87239 0 1013400 -452.87239 -452.87239 0.069195094 0.1100167 0.045076857 0.052491729 -452.87239 0 1013500 -452.87239 -452.87239 -0.0068072321 0.0055327867 -0.031419052 0.0054645686 -452.87239 0 1013600 -452.87239 -452.87239 -0.002600676 -0.00042768697 -0.0052200848 -0.0021542563 -452.87239 0 1013646 -452.87239 -452.87239 -0.00046040641 -0.00037134635 -0.00042020871 -0.00058966418 -452.87239 0 Loop time of 0.786897 on 1 procs for 921 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 = -452.865395781 -452.87238548 -452.87238548 Force two-norm initial, final = 1.29171 1.75734e-06 Force max component initial, final = 1.15487 6.27026e-07 Final line search alpha, max atom move = 1 6.27026e-07 Iterations, force evaluations = 921 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56603 | 0.56603 | 0.56603 | 0.0 | 71.93 Neigh | 0.12692 | 0.12692 | 0.12692 | 0.0 | 16.13 Comm | 0.028956 | 0.028956 | 0.028956 | 0.0 | 3.68 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.10 Other | | 0.06402 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 344 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013646 -452.97329 -452.97329 -421.01404 -162.61538 -230.14275 -870.28397 -452.97329 0 1013700 -452.97855 -452.97855 -12.895089 -4.2539154 -2.8520362 -31.579317 -452.97855 0 1013800 -452.97885 -452.97885 0.92150221 -3.8134368 -6.2764965 12.85444 -452.97885 0 1013900 -452.97891 -452.97891 14.213816 19.119687 19.672357 3.8494053 -452.97891 0 1014000 -452.97894 -452.97894 -0.647447 4.512082 6.5972312 -13.051654 -452.97894 0 1014100 -452.97895 -452.97895 0.84123031 0.23684832 0.11243432 2.1744083 -452.97895 0 1014200 -452.97895 -452.97895 -0.12776335 -0.07924827 -0.17708707 -0.12695473 -452.97895 0 1014300 -452.97895 -452.97895 0.20756394 0.3280467 -1.5312297 1.8258748 -452.97895 0 1014400 -452.97895 -452.97895 0.041687123 -0.052137911 -0.12324054 0.30043982 -452.97895 0 1014500 -452.97895 -452.97895 0.019272821 0.0020414377 0.024665272 0.031111752 -452.97895 0 1014553 -452.97895 -452.97895 -0.013247804 0.0086158764 -0.032972017 -0.015387272 -452.97895 0 Loop time of 0.760468 on 1 procs for 907 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 = -452.973287228 -452.97895443 -452.97895443 Force two-norm initial, final = 1.01122 3.98354e-05 Force max component initial, final = 0.924908 3.50306e-05 Final line search alpha, max atom move = 1 3.50306e-05 Iterations, force evaluations = 907 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52851 | 0.52851 | 0.52851 | 0.0 | 69.50 Neigh | 0.14439 | 0.14439 | 0.14439 | 0.0 | 18.99 Comm | 0.02878 | 0.02878 | 0.02878 | 0.0 | 3.78 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.10 Other | | 0.0579 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 409 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014553 -453.08103 -453.08103 -469.06209 -313.44117 -328.26513 -765.47997 -453.08103 0 1014600 -453.08641 -453.08641 -20.739002 5.2784635 -30.025307 -37.470164 -453.08641 0 1014700 -453.0867 -453.0867 -2.9147557 3.6371175 26.330747 -38.712132 -453.0867 0 1014800 -453.08675 -453.08675 1.7179886 -0.4315016 4.5662485 1.019219 -453.08675 0 1014900 -453.08676 -453.08676 -6.9518111 -7.5690003 -8.1191585 -5.1672745 -453.08676 0 1015000 -453.08676 -453.08676 0.74474983 -1.6938753 -1.4072545 5.3353792 -453.08676 0 1015100 -453.08676 -453.08676 -0.037462151 0.27179678 0.16797805 -0.55216128 -453.08676 0 1015200 -453.08676 -453.08676 0.00089490879 -0.0028683625 0.0023628315 0.0031902573 -453.08676 0 1015300 -453.08676 -453.08676 0.016594598 0.021048218 0.010032096 0.01870348 -453.08676 0 1015400 -453.08676 -453.08676 -0.00115568 -0.00069143241 -0.0013743731 -0.0014012344 -453.08676 0 1015500 -453.08676 -453.08676 8.575337e-06 -1.7135146e-05 4.2994738e-05 -1.3358127e-07 -453.08676 0 1015600 -453.08676 -453.08676 -2.7418188e-06 -4.9292595e-06 -3.6468368e-06 3.5063995e-07 -453.08676 0 1015700 -453.08676 -453.08676 3.2702629e-08 -2.1517871e-08 4.2477827e-08 7.7147932e-08 -453.08676 0 1015705 -453.08676 -453.08676 -3.1519646e-08 -3.4604493e-08 -1.4448358e-08 -4.5506086e-08 -453.08676 0 Loop time of 0.879871 on 1 procs for 1152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.081034619 -453.086758203 -453.086758203 Force two-norm initial, final = 0.988696 8.1173e-11 Force max component initial, final = 0.813288 4.8354e-11 Final line search alpha, max atom move = 1 4.8354e-11 Iterations, force evaluations = 1152 2331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6652 | 0.6652 | 0.6652 | 0.0 | 75.60 Neigh | 0.10993 | 0.10993 | 0.10993 | 0.0 | 12.49 Comm | 0.030981 | 0.030981 | 0.030981 | 0.0 | 3.52 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.03 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.10 Other | | 0.07262 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 313 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015705 -453.18746 -453.18746 -212.4384 -75.852128 -185.87602 -375.58705 -453.18746 0 1015800 -453.19074 -453.19074 -8.3281897 -9.6860275 -0.22419687 -15.074345 -453.19074 0 1015900 -453.19078 -453.19078 13.326553 11.252947 5.4063153 23.320396 -453.19078 0 1016000 -453.19078 -453.19078 12.951385 4.9532374 12.69531 21.205608 -453.19078 0 1016100 -453.19078 -453.19078 0.71202183 0.75343388 0.72766775 0.65496387 -453.19078 0 1016200 -453.19078 -453.19078 -0.039207665 -0.15160685 -0.057070674 0.091054526 -453.19078 0 1016300 -453.19078 -453.19078 0.0010738159 -0.0072735711 -0.0027049732 0.013199992 -453.19078 0 1016400 -453.19078 -453.19078 -0.021695048 -0.018864067 -0.018990759 -0.027230317 -453.19078 0 1016500 -453.19078 -453.19078 -0.00043834469 -0.00071459637 -0.00038611067 -0.00021432703 -453.19078 0 1016600 -453.19078 -453.19078 -0.00027068085 -0.00042324819 -0.00020523459 -0.00018355976 -453.19078 0 1016700 -453.19078 -453.19078 -9.7237825e-07 -1.9733252e-06 7.0250416e-07 -1.6463137e-06 -453.19078 0 1016751 -453.19078 -453.19078 9.3093411e-08 9.2016332e-08 9.909509e-08 8.8168811e-08 -453.19078 0 Loop time of 0.826509 on 1 procs for 1046 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 = -453.187460208 -453.190779526 -453.190779526 Force two-norm initial, final = 0.510268 4.22204e-10 Force max component initial, final = 0.39892 1.05234e-10 Final line search alpha, max atom move = 1 1.05234e-10 Iterations, force evaluations = 1046 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64454 | 0.64454 | 0.64454 | 0.0 | 77.98 Neigh | 0.078522 | 0.078522 | 0.078522 | 0.0 | 9.50 Comm | 0.028412 | 0.028412 | 0.028412 | 0.0 | 3.44 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.11 Other | | 0.07389 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 214 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016751 -453.28176 -453.28176 -87.565447 -17.078434 -83.773768 -161.84414 -453.28176 0 1016800 -453.28329 -453.28329 1.0219688 -8.6214259 13.72043 -2.0330977 -453.28329 0 1016900 -453.2833 -453.2833 -0.65990176 -1.2940951 -2.0342718 1.3486617 -453.2833 0 1017000 -453.2833 -453.2833 0.048656128 0.44323893 -0.25715918 -0.04011137 -453.2833 0 1017100 -453.2833 -453.2833 0.024172694 0.0097408561 0.038850294 0.023926932 -453.2833 0 1017200 -453.2833 -453.2833 -0.05561524 -0.026761578 -0.047030395 -0.093053746 -453.2833 0 1017241 -453.2833 -453.2833 0.02207687 0.025806388 0.033260677 0.0071635454 -453.2833 0 Loop time of 0.345657 on 1 procs for 490 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 = -453.281755202 -453.283295606 -453.283295606 Force two-norm initial, final = 0.274758 5.56679e-05 Force max component initial, final = 0.171868 3.53245e-05 Final line search alpha, max atom move = 1 3.53245e-05 Iterations, force evaluations = 490 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28435 | 0.28435 | 0.28435 | 0.0 | 82.26 Neigh | 0.018776 | 0.018776 | 0.018776 | 0.0 | 5.43 Comm | 0.011148 | 0.011148 | 0.011148 | 0.0 | 3.23 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.12 Other | | 0.03088 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 54 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017241 -453.35252 -453.35252 -457.47831 -407.5828 -13.120486 -951.73165 -453.35252 0 1017300 -453.35628 -453.35628 -38.736727 13.339218 -85.401553 -44.147846 -453.35628 0 1017400 -453.35649 -453.35649 2.3641292 5.988358 6.5539742 -5.4499446 -453.35649 0 1017500 -453.35657 -453.35657 2.9096768 3.8453388 5.0006091 -0.11691754 -453.35657 0 1017600 -453.35658 -453.35658 0.46347184 0.60726441 0.65290822 0.13024289 -453.35658 0 1017700 -453.35658 -453.35658 1.8550673 2.2334957 2.4278533 0.9038528 -453.35658 0 1017800 -453.35658 -453.35658 -0.13869266 -0.82314601 -0.26460169 0.67166974 -453.35658 0 1017900 -453.35658 -453.35658 0.019395428 0.019252474 -0.038011135 0.076944946 -453.35658 0 1018000 -453.35658 -453.35658 -0.03036995 -0.070176805 -0.022424964 0.0014919176 -453.35658 0 1018047 -453.35658 -453.35658 -0.001016623 -0.021114126 0.0021258714 0.015938386 -453.35658 0 Loop time of 0.664639 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.352524206 -453.356580521 -453.356580521 Force two-norm initial, final = 1.12064 3.14442e-05 Force max component initial, final = 1.01066 2.24166e-05 Final line search alpha, max atom move = 1 2.24166e-05 Iterations, force evaluations = 806 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4712 | 0.4712 | 0.4712 | 0.0 | 70.90 Neigh | 0.11607 | 0.11607 | 0.11607 | 0.0 | 17.46 Comm | 0.02478 | 0.02478 | 0.02478 | 0.0 | 3.73 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.10 Other | | 0.05179 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 326 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018047 -453.40214 -453.40214 -249.51355 -324.70551 66.430136 -490.26526 -453.40214 0 1018100 -453.40344 -453.40344 8.7867245 -3.1213234 -21.15415 50.635647 -453.40344 0 1018200 -453.40351 -453.40351 3.6710853 2.3554207 5.5898131 3.0680219 -453.40351 0 1018300 -453.40351 -453.40351 -0.70732742 -0.66489073 -0.59555273 -0.8615388 -453.40351 0 1018400 -453.40351 -453.40351 -0.042746551 -0.24220299 0.65958463 -0.5456213 -453.40351 0 1018500 -453.40351 -453.40351 0.0022716812 0.02562247 0.019222538 -0.038029965 -453.40351 0 1018600 -453.40351 -453.40351 0.0011032278 -0.0026958542 0.0038687446 0.0021367929 -453.40351 0 1018616 -453.40351 -453.40351 0.0033064177 0.017326419 -0.010097075 0.0026899087 -453.40351 0 Loop time of 0.449742 on 1 procs for 569 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 = -453.402141556 -453.403510792 -453.403510792 Force two-norm initial, final = 0.642893 2.15875e-05 Force max component initial, final = 0.520505 1.83952e-05 Final line search alpha, max atom move = 1 1.83952e-05 Iterations, force evaluations = 569 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32846 | 0.32846 | 0.32846 | 0.0 | 73.03 Neigh | 0.067815 | 0.067815 | 0.067815 | 0.0 | 15.08 Comm | 0.016422 | 0.016422 | 0.016422 | 0.0 | 3.65 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.10 Other | | 0.03647 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 194 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018616 -453.42503 -453.42503 -134.94035 -296.15516 142.22755 -250.89342 -453.42503 0 1018700 -453.42541 -453.42541 -6.3218809 -8.9089869 -9.0438156 -1.0128403 -453.42541 0 1018800 -453.42543 -453.42543 6.7625313 4.7596569 9.359331 6.168606 -453.42543 0 1018900 -453.42543 -453.42543 -0.36697582 0.083611582 -0.42235871 -0.76218032 -453.42543 0 1019000 -453.42543 -453.42543 0.4072891 0.3855177 0.39773119 0.4386184 -453.42543 0 1019090 -453.42543 -453.42543 0.013406993 0.021002423 0.065324638 -0.046106081 -453.42543 0 Loop time of 0.384793 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.425030476 -453.42542787 -453.42542787 Force two-norm initial, final = 0.444313 9.04947e-05 Force max component initial, final = 0.314385 6.9323e-05 Final line search alpha, max atom move = 1 6.9323e-05 Iterations, force evaluations = 474 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27064 | 0.27064 | 0.27064 | 0.0 | 70.33 Neigh | 0.069351 | 0.069351 | 0.069351 | 0.0 | 18.02 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 3.77 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.11 Other | | 0.02981 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 198 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019090 -453.42483 -453.42483 -12.590457 -231.88547 207.11553 -13.001428 -453.42483 0 1019100 -453.42489 -453.42489 -2.7172966 -1.7268411 -0.78817234 -5.6368763 -453.42489 0 1019200 -453.42489 -453.42489 -0.27560438 0.14978805 -0.82230988 -0.15429131 -453.42489 0 1019300 -453.42489 -453.42489 -0.016127182 -0.016752724 -0.017372082 -0.014256741 -453.42489 0 1019400 -453.42489 -453.42489 0.0010147494 0.0022097195 0.00061238647 0.0002221421 -453.42489 0 1019500 -453.42489 -453.42489 -7.8021909e-07 -2.1618335e-06 1.9431784e-06 -2.1220022e-06 -453.42489 0 1019600 -453.42489 -453.42489 1.1002393e-06 3.7094183e-07 1.5657709e-06 1.3640053e-06 -453.42489 0 1019700 -453.42489 -453.42489 6.4548653e-09 -1.1611899e-08 2.7693708e-08 3.2827863e-09 -453.42489 0 1019709 -453.42489 -453.42489 -1.505162e-08 -3.1429188e-08 -1.2148269e-08 -1.5774025e-09 -453.42489 0 Loop time of 0.402376 on 1 procs for 619 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.424827635 -453.424886161 -453.424886161 Force two-norm initial, final = 0.330363 3.86976e-11 Force max component initial, final = 0.246143 3.33696e-11 Final line search alpha, max atom move = 1 3.33696e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35094 | 0.35094 | 0.35094 | 0.0 | 87.22 Neigh | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.17 Comm | 0.012167 | 0.012167 | 0.012167 | 0.0 | 3.02 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.12 Other | | 0.038 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 1019709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019709 -453.4062 -453.4062 101.79435 -146.82759 253.90927 198.30136 -453.4062 0 1019800 -453.40646 -453.40646 -7.3466954 -8.1312931 -8.1739784 -5.7348147 -453.40646 0 1019900 -453.40646 -453.40646 -1.2235189 -0.61077008 1.0276242 -4.0874109 -453.40646 0 1020000 -453.40646 -453.40646 0.69312182 1.1242998 0.59056212 0.36450354 -453.40646 0 1020100 -453.40646 -453.40646 0.002575656 0.0062781257 -0.001017033 0.0024658754 -453.40646 0 1020200 -453.40646 -453.40646 -3.2621384e-06 -4.8290521e-06 -1.496803e-05 1.0010667e-05 -453.40646 0 Loop time of 0.372008 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.406201736 -453.406462903 -453.406462903 Force two-norm initial, final = 0.380017 6.32785e-08 Force max component initial, final = 0.26952 2.20246e-08 Final line search alpha, max atom move = 1 2.20246e-08 Iterations, force evaluations = 491 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2897 | 0.2897 | 0.2897 | 0.0 | 77.88 Neigh | 0.036559 | 0.036559 | 0.036559 | 0.0 | 9.83 Comm | 0.012831 | 0.012831 | 0.012831 | 0.0 | 3.45 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.11 Other | | 0.03245 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 104 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 : 1020200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020200 -453.37491 -453.37491 194.39192 -57.961798 278.49729 362.64027 -453.37491 0 1020300 -453.3756 -453.3756 47.885441 41.912358 42.06475 59.679214 -453.3756 0 1020400 -453.37563 -453.37563 0.27606359 0.040711419 -0.57445092 1.3619303 -453.37563 0 1020500 -453.37563 -453.37563 0.31480834 0.36323775 0.47789413 0.10329314 -453.37563 0 1020600 -453.37563 -453.37563 -0.035934532 0.041636657 -0.047518715 -0.10192154 -453.37563 0 1020700 -453.37563 -453.37563 0.057180114 0.068174581 0.028262084 0.075103677 -453.37563 0 1020800 -453.37563 -453.37563 0.0022918335 0.0076947452 -0.0034036355 0.0025843906 -453.37563 0 1020900 -453.37563 -453.37563 0.00025614836 -0.00029468125 0.0004694822 0.00059364413 -453.37563 0 1020972 -453.37563 -453.37563 -1.1300928e-07 -5.3680275e-07 2.9074179e-07 -9.2966874e-08 -453.37563 0 Loop time of 0.57391 on 1 procs for 772 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 = -453.374905912 -453.375625669 -453.375625669 Force two-norm initial, final = 0.499426 5.12784e-09 Force max component initial, final = 0.384954 1.0093e-09 Final line search alpha, max atom move = 1 1.0093e-09 Iterations, force evaluations = 772 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44134 | 0.44134 | 0.44134 | 0.0 | 76.90 Neigh | 0.063124 | 0.063124 | 0.063124 | 0.0 | 11.00 Comm | 0.020049 | 0.020049 | 0.020049 | 0.0 | 3.49 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.10 Other | | 0.04868 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 172 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020972 -453.33611 -453.33611 401.99322 45.408422 379.81484 780.75641 -453.33611 0 1021000 -453.33748 -453.33748 2.2617531 -8.5712568 -10.092052 25.448568 -453.33748 0 1021100 -453.33758 -453.33758 0.57750252 -6.5364332 -9.4565071 17.725448 -453.33758 0 1021200 -453.33758 -453.33758 0.23581651 0.51888258 0.069834641 0.11873231 -453.33758 0 1021300 -453.33758 -453.33758 -0.74078883 -2.0855836 1.0171502 -1.1539331 -453.33758 0 1021400 -453.33758 -453.33758 0.36835153 0.38780445 0.35461468 0.36263545 -453.33758 0 1021500 -453.33758 -453.33758 -0.0027706193 -0.00052065826 -0.0015045538 -0.0062866458 -453.33758 0 1021600 -453.33758 -453.33758 -0.00016838964 0.00030762912 -0.00074142964 -7.1368393e-05 -453.33758 0 1021700 -453.33758 -453.33758 -1.6234503e-06 -4.4652972e-06 -3.8080118e-06 3.4029582e-06 -453.33758 0 1021766 -453.33758 -453.33758 -8.3656592e-07 1.4921463e-07 -1.6976153e-06 -9.6129707e-07 -453.33758 0 Loop time of 0.566124 on 1 procs for 794 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 = -453.336111664 -453.337578623 -453.337578623 Force two-norm initial, final = 0.93678 2.1701e-09 Force max component initial, final = 0.828873 1.80234e-09 Final line search alpha, max atom move = 1 1.80234e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45459 | 0.45459 | 0.45459 | 0.0 | 80.30 Neigh | 0.043016 | 0.043016 | 0.043016 | 0.0 | 7.60 Comm | 0.018649 | 0.018649 | 0.018649 | 0.0 | 3.29 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.11 Other | | 0.04912 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 122 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021766 -453.2938 -453.2938 345.03779 90.560124 297.82412 646.72914 -453.2938 0 1021800 -453.29586 -453.29586 -168.5368 -192.15223 -231.80688 -81.651298 -453.29586 0 1021900 -453.29611 -453.29611 -30.096073 -39.456377 -48.98784 -1.8440014 -453.29611 0 1022000 -453.29614 -453.29614 2.247083 3.2475916 3.1136497 0.38000762 -453.29614 0 1022100 -453.29615 -453.29615 4.6058814 7.918886 6.6673619 -0.76860355 -453.29615 0 1022200 -453.29615 -453.29615 -3.1461855 -3.3612697 -3.3450166 -2.7322702 -453.29615 0 1022300 -453.29615 -453.29615 1.9806535 9.4483493 1.9205751 -5.426964 -453.29615 0 1022400 -453.29615 -453.29615 -5.1197067 -5.1898957 -3.6196696 -6.5495549 -453.29615 0 1022500 -453.29615 -453.29615 0.4968748 0.59978288 0.42498171 0.46585982 -453.29615 0 1022600 -453.29615 -453.29615 -0.065660997 -0.078469177 -0.036541507 -0.081972308 -453.29615 0 1022700 -453.29615 -453.29615 -0.00050748403 -0.00047012041 -0.00031342109 -0.00073891059 -453.29615 0 1022773 -453.29615 -453.29615 -2.608168e-06 2.0243804e-06 -5.7232633e-05 4.7383749e-05 -453.29615 0 Loop time of 0.800506 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.293798782 -453.296152803 -453.296152803 Force two-norm initial, final = 0.776236 7.97464e-08 Force max component initial, final = 0.686662 6.07795e-08 Final line search alpha, max atom move = 1 6.07795e-08 Iterations, force evaluations = 1007 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58577 | 0.58577 | 0.58577 | 0.0 | 73.18 Neigh | 0.12051 | 0.12051 | 0.12051 | 0.0 | 15.05 Comm | 0.029022 | 0.029022 | 0.029022 | 0.0 | 3.63 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.10 Other | | 0.06423 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 342 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022773 -453.2534 -453.2534 327.68487 208.58434 230.29157 544.17869 -453.2534 0 1022800 -453.25424 -453.25424 -62.606305 -67.148217 -68.044535 -52.626164 -453.25424 0 1022900 -453.25452 -453.25452 25.348502 46.215631 30.974878 -1.1450038 -453.25452 0 1023000 -453.25455 -453.25455 0.40860644 1.5051299 0.13549217 -0.41480274 -453.25455 0 1023100 -453.25455 -453.25455 0.081428836 0.31460217 0.14753842 -0.21785408 -453.25455 0 1023200 -453.25455 -453.25455 -0.017784553 0.013835316 -0.29391792 0.22672895 -453.25455 0 1023300 -453.25455 -453.25455 0.034678697 0.043220556 0.065427266 -0.0046117307 -453.25455 0 1023400 -453.25455 -453.25455 0.045769837 0.07495426 0.00080363635 0.061551614 -453.25455 0 1023500 -453.25455 -453.25455 0.0035135639 0.0042926404 0.016567399 -0.010319348 -453.25455 0 1023600 -453.25455 -453.25455 7.8785748e-07 1.2414472e-05 -5.0795105e-06 -4.9713895e-06 -453.25455 0 1023700 -453.25455 -453.25455 -1.5739855e-07 9.3630978e-08 -2.6052616e-07 -3.0530046e-07 -453.25455 0 1023800 -453.25455 -453.25455 9.1432993e-09 6.1760003e-09 1.2706841e-08 8.5470562e-09 -453.25455 0 1023848 -453.25455 -453.25455 -5.4963122e-09 -4.1752193e-09 -9.3907883e-09 -2.9229289e-09 -453.25455 0 Loop time of 0.803755 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.253399762 -453.25455367 -453.25455367 Force two-norm initial, final = 0.679932 1.18251e-11 Force max component initial, final = 0.577887 9.97523e-12 Final line search alpha, max atom move = 1 9.97523e-12 Iterations, force evaluations = 1075 2159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6272 | 0.6272 | 0.6272 | 0.0 | 78.03 Neigh | 0.078267 | 0.078267 | 0.078267 | 0.0 | 9.74 Comm | 0.027614 | 0.027614 | 0.027614 | 0.0 | 3.44 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.11 Other | | 0.0696 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 218 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023848 -453.22155 -453.22155 601.42203 943.2435 241.83981 619.18277 -453.22155 0 1023900 -453.22391 -453.22391 -3.7338273 -9.877931 -23.613035 22.289484 -453.22391 0 1024000 -453.22397 -453.22397 1.3670823 0.98454391 -1.1349324 4.2516354 -453.22397 0 1024100 -453.22398 -453.22398 0.44536986 -0.11321641 -0.10521071 1.5545367 -453.22398 0 1024200 -453.22398 -453.22398 -0.020209983 -0.38655572 0.10256191 0.22336386 -453.22398 0 1024300 -453.22398 -453.22398 -0.036403954 0.053341018 -0.025393633 -0.13715925 -453.22398 0 1024400 -453.22398 -453.22398 -0.35514557 -0.47941433 -0.2225819 -0.36344047 -453.22398 0 1024500 -453.22398 -453.22398 -0.00092866747 0.01024974 0.0070317794 -0.020067522 -453.22398 0 1024590 -453.22398 -453.22398 -1.496301e-05 0.00014489156 -0.00015402906 -3.5751531e-05 -453.22398 0 Loop time of 0.608164 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.221551665 -453.22398343 -453.22398343 Force two-norm initial, final = 1.23894 4.74316e-07 Force max component initial, final = 1.00185 1.63705e-07 Final line search alpha, max atom move = 1 1.63705e-07 Iterations, force evaluations = 742 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4335 | 0.4335 | 0.4335 | 0.0 | 71.28 Neigh | 0.10199 | 0.10199 | 0.10199 | 0.0 | 16.77 Comm | 0.02277 | 0.02277 | 0.02277 | 0.0 | 3.74 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.11 Other | | 0.04913 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 268 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024590 -453.20659 -453.20659 305.30687 368.30917 120.01831 427.59314 -453.20659 0 1024600 -453.20735 -453.20735 -8.4618963 -53.06436 14.591347 13.087324 -453.20735 0 1024700 -453.20785 -453.20785 -9.5440794 0.27333324 -10.897478 -18.008094 -453.20785 0 1024800 -453.20787 -453.20787 -15.101381 -8.1491941 -28.652932 -8.5020162 -453.20787 0 1024900 -453.20787 -453.20787 0.42804896 -3.7511591 -9.1341378 14.169444 -453.20787 0 1025000 -453.20788 -453.20788 11.978242 8.2563897 9.0817058 18.596631 -453.20788 0 1025100 -453.20788 -453.20788 -5.4169941 -3.8411725 -3.9104395 -8.4993704 -453.20788 0 1025200 -453.20788 -453.20788 1.8646576 3.1640309 2.680646 -0.25070407 -453.20788 0 1025300 -453.20788 -453.20788 0.0077615393 0.0067967381 0.013810101 0.0026777791 -453.20788 0 1025400 -453.20788 -453.20788 0.0025438317 0.00095327533 0.016210403 -0.0095321836 -453.20788 0 1025433 -453.20788 -453.20788 -0.00088589423 -0.00093659789 -0.0011145252 -0.00060655962 -453.20788 0 Loop time of 0.706401 on 1 procs for 843 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 = -453.206587312 -453.20788455 -453.20788455 Force two-norm initial, final = 0.621312 1.98443e-06 Force max component initial, final = 0.454276 1.18444e-06 Final line search alpha, max atom move = 1 1.18444e-06 Iterations, force evaluations = 843 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49451 | 0.49451 | 0.49451 | 0.0 | 70.00 Neigh | 0.12866 | 0.12866 | 0.12866 | 0.0 | 18.21 Comm | 0.026785 | 0.026785 | 0.026785 | 0.0 | 3.79 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.10 Other | | 0.05558 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 363 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025433 -453.19014 -453.19014 -49.654243 -162.4845 -26.928167 40.449938 -453.19014 0 1025500 -453.19032 -453.19032 -3.8606397 0.13173378 4.1736 -15.887253 -453.19032 0 1025600 -453.19035 -453.19035 16.404477 14.612803 33.558004 1.0426245 -453.19035 0 1025700 -453.19036 -453.19036 -9.1546357 3.6460758 -8.8067865 -22.303197 -453.19036 0 1025800 -453.19037 -453.19037 -2.6236436 -3.0876926 -3.4097432 -1.373495 -453.19037 0 1025900 -453.19037 -453.19037 -1.6234986 0.12097651 1.0089766 -6.0004489 -453.19037 0 1026000 -453.19038 -453.19038 2.3666152 2.5257473 1.9909975 2.5831009 -453.19038 0 1026100 -453.19039 -453.19039 -1.6808239 -1.1969748 -2.9061609 -0.93933622 -453.19039 0 1026200 -453.19039 -453.19039 0.22474798 0.30217067 0.17790599 0.1941673 -453.19039 0 1026300 -453.19039 -453.19039 -0.09060596 -0.048831358 -0.39540556 0.17241904 -453.19039 0 1026400 -453.19039 -453.19039 -0.0024748559 -0.002142636 -0.0024533896 -0.0028285422 -453.19039 0 1026429 -453.19039 -453.19039 -0.00015210388 -0.00013693622 -0.00015687835 -0.00016249708 -453.19039 0 Loop time of 0.820866 on 1 procs for 996 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 = -453.190137945 -453.190385812 -453.190385812 Force two-norm initial, final = 0.182327 4.74339e-07 Force max component initial, final = 0.172648 1.72637e-07 Final line search alpha, max atom move = 1 1.72637e-07 Iterations, force evaluations = 996 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59037 | 0.59037 | 0.59037 | 0.0 | 71.92 Neigh | 0.13128 | 0.13128 | 0.13128 | 0.0 | 15.99 Comm | 0.0305 | 0.0305 | 0.0305 | 0.0 | 3.72 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.11 Other | | 0.06768 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 362 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026429 -453.16875 -453.16875 -16.067701 220.77292 -127.28204 -141.69399 -453.16875 0 1026500 -453.16892 -453.16892 -4.1671286 -4.7451602 -5.0513235 -2.704902 -453.16892 0 1026600 -453.16894 -453.16894 -13.015028 -13.385185 -13.779284 -11.880615 -453.16894 0 1026700 -453.16895 -453.16895 -11.527644 -13.070323 -9.9091818 -11.603426 -453.16895 0 1026800 -453.16896 -453.16896 -1.1951929 -0.53656557 -3.1903197 0.14130654 -453.16896 0 1026900 -453.16896 -453.16896 -0.85706496 1.9573278 0.79294797 -5.3214706 -453.16896 0 1027000 -453.16896 -453.16896 -0.41723633 -0.34234953 -0.29415044 -0.61520903 -453.16896 0 1027100 -453.16896 -453.16896 -0.99980006 -1.6334166 -0.26488042 -1.1011032 -453.16896 0 1027200 -453.16896 -453.16896 -0.65086636 -0.89523476 -0.65932211 -0.3980422 -453.16896 0 1027300 -453.16896 -453.16896 -0.13240116 -0.042029361 -0.21015202 -0.14502211 -453.16896 0 1027392 -453.16896 -453.16896 -0.020059002 -0.038605005 -0.0029553455 -0.018616657 -453.16896 0 Loop time of 0.716994 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.16875192 -453.168960463 -453.168960463 Force two-norm initial, final = 0.310545 4.58118e-05 Force max component initial, final = 0.234584 4.10075e-05 Final line search alpha, max atom move = 1 4.10075e-05 Iterations, force evaluations = 963 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54406 | 0.54406 | 0.54406 | 0.0 | 75.88 Neigh | 0.086216 | 0.086216 | 0.086216 | 0.0 | 12.02 Comm | 0.025444 | 0.025444 | 0.025444 | 0.0 | 3.55 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.11 Other | | 0.06034 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 245 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027392 -453.14973 -453.14973 -465.88495 -787.00959 -223.29626 -387.34901 -453.14973 0 1027400 -453.15061 -453.15061 -66.469434 -97.901216 -79.519679 -21.987408 -453.15061 0 1027500 -453.15105 -453.15105 -18.44144 -23.773246 -25.743976 -5.8070985 -453.15105 0 1027600 -453.1511 -453.1511 1.7867967 2.6190418 3.1097314 -0.36838318 -453.1511 0 1027700 -453.1511 -453.1511 0.040665957 -3.0708183 -4.0167706 7.2095868 -453.1511 0 1027800 -453.1511 -453.1511 5.0665719 5.8175648 4.9717996 4.4103515 -453.1511 0 1027900 -453.1511 -453.1511 -0.74097068 -0.94918562 -0.90585115 -0.36787527 -453.1511 0 1028000 -453.1511 -453.1511 3.992441 5.6465029 -0.28842162 6.6192417 -453.1511 0 1028100 -453.1511 -453.1511 -0.00912026 -0.006545428 -0.00085834565 -0.019957006 -453.1511 0 1028200 -453.1511 -453.1511 0.034300024 0.03878323 0.04064854 0.023468301 -453.1511 0 1028277 -453.1511 -453.1511 -0.0090269988 -0.0058192901 -0.011828168 -0.0094335385 -453.1511 0 Loop time of 0.673681 on 1 procs for 885 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 = -453.149732431 -453.151102709 -453.151102709 Force two-norm initial, final = 0.968167 1.90049e-05 Force max component initial, final = 0.836207 1.25601e-05 Final line search alpha, max atom move = 1 1.25601e-05 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50011 | 0.50011 | 0.50011 | 0.0 | 74.24 Neigh | 0.092006 | 0.092006 | 0.092006 | 0.0 | 13.66 Comm | 0.024371 | 0.024371 | 0.024371 | 0.0 | 3.62 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.11 Other | | 0.05631 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 262 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028277 -453.14854 -453.14854 -476.74293 -778.87124 -270.74259 -380.61496 -453.14854 0 1028300 -453.14972 -453.14972 22.038248 21.826257 38.499346 5.7891393 -453.14972 0 1028400 -453.14988 -453.14988 -7.3200289 -2.7395207 -1.332058 -17.888508 -453.14988 0 1028500 -453.14989 -453.14989 0.32572365 0.83624096 -0.43227499 0.57320498 -453.14989 0 1028600 -453.14989 -453.14989 0.0024372379 0.65477121 0.23021281 -0.8776723 -453.14989 0 1028700 -453.14989 -453.14989 -0.01309576 -0.013038208 -0.016608541 -0.0096405312 -453.14989 0 1028800 -453.14989 -453.14989 -0.0001385931 -0.00098279174 0.00030654776 0.00026046468 -453.14989 0 1028827 -453.14989 -453.14989 0.0066516993 0.0076715049 0.0035214516 0.0087621416 -453.14989 0 Loop time of 0.433697 on 1 procs for 550 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 = -453.148542372 -453.14988614 -453.14988614 Force two-norm initial, final = 0.973817 1.31308e-05 Force max component initial, final = 0.827316 9.30506e-06 Final line search alpha, max atom move = 1 9.30506e-06 Iterations, force evaluations = 550 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31694 | 0.31694 | 0.31694 | 0.0 | 73.08 Neigh | 0.064255 | 0.064255 | 0.064255 | 0.0 | 14.82 Comm | 0.01597 | 0.01597 | 0.01597 | 0.0 | 3.68 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.11 Other | | 0.03596 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 169 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028827 -453.1543 -453.1543 -235.94044 -226.33629 -242.53934 -238.94568 -453.1543 0 1028900 -453.15491 -453.15491 12.994286 21.236957 8.3006638 9.4452375 -453.15491 0 1029000 -453.15493 -453.15493 1.9737385 7.0929092 -2.1723297 1.0006359 -453.15493 0 1029100 -453.15493 -453.15493 0.74443937 0.094215526 1.5044399 0.63466267 -453.15493 0 1029200 -453.15493 -453.15493 0.011145502 0.0055051622 0.029778069 -0.0018467245 -453.15493 0 1029300 -453.15493 -453.15493 -0.021591369 -0.0127376 -0.0049641639 -0.047072342 -453.15493 0 1029400 -453.15493 -453.15493 -0.019333525 -0.004907237 -0.0038582601 -0.049235078 -453.15493 0 1029500 -453.15493 -453.15493 -0.014133871 -0.010438363 -0.0077781046 -0.024185144 -453.15493 0 1029567 -453.15493 -453.15493 -0.013823497 -0.012075661 -0.01766492 -0.01172991 -453.15493 0 Loop time of 0.527758 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.154297276 -453.154930295 -453.154930295 Force two-norm initial, final = 0.446178 3.02389e-05 Force max component initial, final = 0.257559 1.87568e-05 Final line search alpha, max atom move = 1 1.87568e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4161 | 0.4161 | 0.4161 | 0.0 | 78.84 Neigh | 0.046702 | 0.046702 | 0.046702 | 0.0 | 8.85 Comm | 0.01799 | 0.01799 | 0.01799 | 0.0 | 3.41 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.11 Other | | 0.04627 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 132 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029567 -453.15909 -453.15909 -185.24903 -119.41021 -257.09723 -179.23964 -453.15909 0 1029600 -453.15959 -453.15959 46.616362 35.240425 32.664128 71.944534 -453.15959 0 1029700 -453.15962 -453.15962 -6.2554111 -2.6111623 -3.197102 -12.957969 -453.15962 0 1029800 -453.15962 -453.15962 -0.092767238 0.0095914929 1.1133487 -1.4012419 -453.15962 0 1029900 -453.15962 -453.15962 -0.17587552 -0.65413014 0.086677594 0.039825994 -453.15962 0 1030000 -453.15962 -453.15962 0.035826285 0.058552568 -0.028862837 0.077789123 -453.15962 0 1030009 -453.15962 -453.15962 -0.029761953 -0.041184949 -0.015598809 -0.032502101 -453.15962 0 Loop time of 0.327709 on 1 procs for 442 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 = -453.159088607 -453.159620569 -453.159620569 Force two-norm initial, final = 0.369446 8.72726e-05 Force max component initial, final = 0.272984 4.37239e-05 Final line search alpha, max atom move = 1 4.37239e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24467 | 0.24467 | 0.24467 | 0.0 | 74.66 Neigh | 0.043572 | 0.043572 | 0.043572 | 0.0 | 13.30 Comm | 0.01182 | 0.01182 | 0.01182 | 0.0 | 3.61 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.10 Other | | 0.02726 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 126 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030009 -453.1613 -453.1613 -77.272936 -17.744893 -242.11432 28.040403 -453.1613 0 1030100 -453.16164 -453.16164 1.8721924 2.7533565 2.6979803 0.16524045 -453.16164 0 1030200 -453.16164 -453.16164 -0.39783785 2.1064134 2.6620416 -5.9619685 -453.16164 0 1030300 -453.16164 -453.16164 1.9406599 3.2307425 0.019117617 2.5721196 -453.16164 0 1030400 -453.16164 -453.16164 -0.10598002 -0.56205198 -0.91502534 1.1591373 -453.16164 0 1030500 -453.16164 -453.16164 0.85616425 0.39739631 1.3265987 0.84449774 -453.16164 0 1030600 -453.16164 -453.16164 -0.044409238 -0.05244814 -0.071166817 -0.0096127582 -453.16164 0 1030700 -453.16164 -453.16164 -0.044387479 -0.036314962 -0.041492142 -0.055355333 -453.16164 0 1030800 -453.16164 -453.16164 0.0011431346 0.0021669657 0.0032901273 -0.0020276892 -453.16164 0 1030837 -453.16164 -453.16164 -9.3180432e-05 7.2080329e-05 -0.00025016277 -0.00010145885 -453.16164 0 Loop time of 0.581267 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.161302436 -453.161638771 -453.161638771 Force two-norm initial, final = 0.271895 5.19846e-07 Force max component initial, final = 0.257048 2.65629e-07 Final line search alpha, max atom move = 1 2.65629e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46625 | 0.46625 | 0.46625 | 0.0 | 80.21 Neigh | 0.041692 | 0.041692 | 0.041692 | 0.0 | 7.17 Comm | 0.019707 | 0.019707 | 0.019707 | 0.0 | 3.39 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.12 Other | | 0.0528 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 120 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 : 1030837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030837 -453.15778 -453.15778 -87.500157 -29.057116 -187.88873 -45.554623 -453.15778 0 1030900 -453.15806 -453.15806 4.3436854 -8.2854194 2.0025088 19.313967 -453.15806 0 1031000 -453.15808 -453.15808 4.5243152 8.2900939 7.203704 -1.9208523 -453.15808 0 1031100 -453.15809 -453.15809 0.77265513 1.5962291 1.3365496 -0.61481329 -453.15809 0 1031200 -453.15809 -453.15809 4.0795411 5.1124037 4.7368141 2.3894056 -453.15809 0 1031300 -453.1581 -453.1581 1.5456747 2.6283436 2.328186 -0.31950555 -453.1581 0 1031400 -453.1581 -453.1581 -2.3975139 -2.126871 -2.2408668 -2.8248039 -453.1581 0 1031500 -453.1581 -453.1581 0.0098940025 0.74635537 1.2587544 -1.9754278 -453.1581 0 1031600 -453.1581 -453.1581 0.073754682 0.20891031 0.034687165 -0.022333427 -453.1581 0 1031700 -453.1581 -453.1581 0.015436139 0.039215259 0.011251586 -0.0041584293 -453.1581 0 Loop time of 0.673054 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.15778315 -453.158101804 -453.158101804 Force two-norm initial, final = 0.217329 5.27969e-05 Force max component initial, final = 0.19947 4.16268e-05 Final line search alpha, max atom move = 1 4.16268e-05 Iterations, force evaluations = 863 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48372 | 0.48372 | 0.48372 | 0.0 | 71.87 Neigh | 0.10792 | 0.10792 | 0.10792 | 0.0 | 16.03 Comm | 0.025292 | 0.025292 | 0.025292 | 0.0 | 3.76 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.10 Other | | 0.05528 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 310 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031700 -453.16024 -453.16024 270.24299 292.80681 -109.0267 626.94885 -453.16024 0 1031800 -453.16104 -453.16104 4.9974707 7.612602 7.9176028 -0.53779281 -453.16104 0 1031900 -453.16145 -453.16145 -126.38006 -225.51054 -38.213245 -115.4164 -453.16145 0 1032000 -453.16158 -453.16158 25.17054 20.088379 18.48997 36.933272 -453.16158 0 1032100 -453.16159 -453.16159 1.5247632 0.049031225 0.082699139 4.4425592 -453.16159 0 1032200 -453.1616 -453.1616 -8.6504518 -6.446133 -5.5050819 -14.00014 -453.1616 0 1032300 -453.16161 -453.16161 10.682427 16.076441 15.817225 0.15361616 -453.16161 0 1032400 -453.16161 -453.16161 0.15432097 0.40534032 0.57511864 -0.51749605 -453.16161 0 1032500 -453.16161 -453.16161 -0.10072275 -0.22785581 -0.11265694 0.038344498 -453.16161 0 1032600 -453.16161 -453.16161 -0.19927063 -0.36368603 -0.054750828 -0.17937503 -453.16161 0 1032700 -453.16161 -453.16161 0.014163349 0.039178061 0.015007922 -0.011695936 -453.16161 0 1032800 -453.16161 -453.16161 -0.045608875 -0.04790762 -0.031918064 -0.057000941 -453.16161 0 1032873 -453.16161 -453.16161 0.0054864927 0.0014157318 0.0059445551 0.0090991913 -453.16161 0 Loop time of 0.95135 on 1 procs for 1173 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 = -453.160240702 -453.161610614 -453.161610614 Force two-norm initial, final = 0.746979 1.16928e-05 Force max component initial, final = 0.665541 9.6565e-06 Final line search alpha, max atom move = 1 9.6565e-06 Iterations, force evaluations = 1173 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.662 | 0.662 | 0.662 | 0.0 | 69.59 Neigh | 0.17563 | 0.17563 | 0.17563 | 0.0 | 18.46 Comm | 0.03694 | 0.03694 | 0.03694 | 0.0 | 3.88 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.10 Other | | 0.07561 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 504 Dangerous builds = 389 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032873 -453.16627 -453.16627 -118.96769 148.61806 -192.90687 -312.61428 -453.16627 0 1032900 -453.16663 -453.16663 -55.799992 -63.299369 -68.363477 -35.73713 -453.16663 0 1033000 -453.16718 -453.16718 -118.58528 -68.137918 -120.47244 -167.14549 -453.16718 0 1033100 -453.16725 -453.16725 15.993523 16.94108 17.053419 13.986069 -453.16725 0 1033200 -453.16725 -453.16725 0.56626079 -0.1533581 0.025519113 1.8266213 -453.16725 0 1033300 -453.16726 -453.16726 0.7811708 0.72919482 0.79081674 0.82350085 -453.16726 0 1033399 -453.16726 -453.16726 0.085077403 0.098311066 0.030812192 0.12610895 -453.16726 0 Loop time of 0.438033 on 1 procs for 526 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.166267392 -453.167256366 -453.167256366 Force two-norm initial, final = 0.422125 0.000249247 Force max component initial, final = 0.33192 0.000133939 Final line search alpha, max atom move = 1 0.000133939 Iterations, force evaluations = 526 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29713 | 0.29713 | 0.29713 | 0.0 | 67.83 Neigh | 0.088735 | 0.088735 | 0.088735 | 0.0 | 20.26 Comm | 0.017305 | 0.017305 | 0.017305 | 0.0 | 3.95 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.11 Other | | 0.03431 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 252 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033399 -453.16668 -453.16668 45.365086 327.06588 -155.27278 -35.697851 -453.16668 0 1033400 -453.16674 -453.16674 -221.78988 -182.22143 -262.73357 -220.41463 -453.16674 0 1033500 -453.16726 -453.16726 18.489517 25.715699 5.3197748 24.433077 -453.16726 0 1033600 -453.16729 -453.16729 -19.291327 -11.404751 -35.758179 -10.711053 -453.16729 0 1033700 -453.16736 -453.16736 1.6707149 -2.8511088 2.8420604 5.0211933 -453.16736 0 1033800 -453.16736 -453.16736 8.9399453 7.5525291 8.0083829 11.258924 -453.16736 0 1033900 -453.16737 -453.16737 -0.32020838 -0.43671113 -0.38574309 -0.13817092 -453.16737 0 1034000 -453.16737 -453.16737 -0.30365048 -1.1030724 -0.04320887 0.23532987 -453.16737 0 1034100 -453.16737 -453.16737 -0.47961546 -0.55789328 -0.57599286 -0.30496025 -453.16737 0 1034200 -453.16737 -453.16737 -0.23989204 -0.43911457 -0.27290266 -0.0076588979 -453.16737 0 1034300 -453.16737 -453.16737 0.07580862 0.067089408 0.069288663 0.091047788 -453.16737 0 1034400 -453.16737 -453.16737 0.015034606 0.018301514 0.0046363688 0.022165935 -453.16737 0 1034452 -453.16737 -453.16737 -0.00024360825 -0.00022542188 -0.00024940732 -0.00025599553 -453.16737 0 Loop time of 0.842306 on 1 procs for 1053 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 = -453.166678891 -453.167369617 -453.167369617 Force two-norm initial, final = 0.392802 4.8336e-07 Force max component initial, final = 0.347196 2.71742e-07 Final line search alpha, max atom move = 1 2.71742e-07 Iterations, force evaluations = 1053 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59318 | 0.59318 | 0.59318 | 0.0 | 70.42 Neigh | 0.14812 | 0.14812 | 0.14812 | 0.0 | 17.58 Comm | 0.032491 | 0.032491 | 0.032491 | 0.0 | 3.86 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.10 Other | | 0.06748 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 432 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034452 -453.14937 -453.14937 38.798458 267.41273 -71.380114 -79.637241 -453.14937 0 1034500 -453.14996 -453.14996 -10.495992 8.5541565 -6.646817 -33.395314 -453.14996 0 1034600 -453.14998 -453.14998 4.6336896 10.153522 6.1391108 -2.3915638 -453.14998 0 1034700 -453.14999 -453.14999 0.58173845 0.7027688 0.7527252 0.28972135 -453.14999 0 1034800 -453.14999 -453.14999 -0.24855311 -1.5825881 1.2462922 -0.40936341 -453.14999 0 1034900 -453.14999 -453.14999 -0.015825507 -0.10699841 -0.027208858 0.08673075 -453.14999 0 1035000 -453.14999 -453.14999 -0.13631055 0.13290758 -0.017836046 -0.52400317 -453.14999 0 1035100 -453.14999 -453.14999 -0.006869611 0.0027386901 -0.014157545 -0.009189978 -453.14999 0 1035200 -453.14999 -453.14999 0.0010207651 0.00061000608 -0.00036119596 0.0028134853 -453.14999 0 1035300 -453.14999 -453.14999 1.7822528e-05 5.7474156e-05 1.28267e-06 -5.2892412e-06 -453.14999 0 1035400 -453.14999 -453.14999 2.670249e-09 1.5192099e-08 6.5770532e-08 -7.2951885e-08 -453.14999 0 1035406 -453.14999 -453.14999 2.74571e-07 2.1407648e-07 1.5395623e-07 4.556803e-07 -453.14999 0 Loop time of 0.687707 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.149367707 -453.149990293 -453.149990293 Force two-norm initial, final = 0.324343 5.66449e-10 Force max component initial, final = 0.283903 4.83833e-10 Final line search alpha, max atom move = 1 4.83833e-10 Iterations, force evaluations = 954 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53963 | 0.53963 | 0.53963 | 0.0 | 78.47 Neigh | 0.061126 | 0.061126 | 0.061126 | 0.0 | 8.89 Comm | 0.024152 | 0.024152 | 0.024152 | 0.0 | 3.51 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.11 Other | | 0.06185 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 180 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035406 -453.10639 -453.10639 290.21848 334.69691 58.799445 477.15908 -453.10639 0 1035500 -453.10844 -453.10844 -1.7699618 -5.6367854 -10.915917 11.242817 -453.10844 0 1035600 -453.10847 -453.10847 -10.458452 -9.2625965 -7.4650157 -14.647745 -453.10847 0 1035700 -453.10848 -453.10848 6.4489561 7.9844736 8.3958721 2.9665226 -453.10848 0 1035800 -453.10849 -453.10849 0.56599798 0.047727626 -0.10992947 1.7601958 -453.10849 0 1035900 -453.10849 -453.10849 2.082403 1.7925924 2.1888671 2.2657495 -453.10849 0 1036000 -453.10849 -453.10849 1.3185829 -0.085325237 1.5426033 2.4984706 -453.10849 0 1036100 -453.10849 -453.10849 -3.2148895 -3.7904829 -0.80889217 -5.0452933 -453.10849 0 1036200 -453.10849 -453.10849 -0.036667194 -0.033118656 -0.037897118 -0.038985809 -453.10849 0 1036300 -453.10849 -453.10849 0.00035764311 -0.00077249187 0.0015327542 0.00031266701 -453.10849 0 1036400 -453.10849 -453.10849 4.9705723e-06 2.1580082e-05 -3.6055335e-05 2.938697e-05 -453.10849 0 1036436 -453.10849 -453.10849 0.00027897078 0.00031426901 0.00027289528 0.00024974803 -453.10849 0 Loop time of 0.904101 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.106385575 -453.108492935 -453.108492935 Force two-norm initial, final = 0.649404 5.16194e-07 Force max component initial, final = 0.506599 3.33702e-07 Final line search alpha, max atom move = 1 3.33702e-07 Iterations, force evaluations = 1030 2079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63939 | 0.63939 | 0.63939 | 0.0 | 70.72 Neigh | 0.15048 | 0.15048 | 0.15048 | 0.0 | 16.64 Comm | 0.034896 | 0.034896 | 0.034896 | 0.0 | 3.86 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.11 Other | | 0.07816 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 416 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036436 -453.04228 -453.04228 393.29251 306.48078 147.3389 726.05784 -453.04228 0 1036500 -453.04609 -453.04609 18.948353 24.766292 26.964177 5.1145899 -453.04609 0 1036600 -453.04624 -453.04624 0.11796416 1.3987703 3.2989613 -4.3438391 -453.04624 0 1036700 -453.04625 -453.04625 1.5292598 1.4847917 1.6116228 1.4913647 -453.04625 0 1036800 -453.04626 -453.04626 0.37491179 0.6585321 0.28160028 0.184603 -453.04626 0 1036900 -453.04626 -453.04626 0.45578875 0.2321314 0.95287336 0.1823615 -453.04626 0 1037000 -453.04626 -453.04626 -0.65207584 -1.182077 -0.20999692 -0.56415357 -453.04626 0 1037093 -453.04626 -453.04626 0.013993015 -0.01426734 0.021678586 0.034567798 -453.04626 0 Loop time of 0.58609 on 1 procs for 657 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 = -453.042275693 -453.046256187 -453.046256187 Force two-norm initial, final = 0.884832 4.95096e-05 Force max component initial, final = 0.770982 3.66998e-05 Final line search alpha, max atom move = 1 3.66998e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42899 | 0.42899 | 0.42899 | 0.0 | 73.20 Neigh | 0.080505 | 0.080505 | 0.080505 | 0.0 | 13.74 Comm | 0.021947 | 0.021947 | 0.021947 | 0.0 | 3.74 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.11 Other | | 0.05386 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 211 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037093 -452.96447 -452.96447 533.55901 343.45721 281.08791 976.1319 -452.96447 0 1037100 -452.96884 -452.96884 -268.94151 -240.67455 -217.8806 -348.26937 -452.96884 0 1037200 -452.97153 -452.97153 14.475835 7.8869057 6.3369541 29.203645 -452.97153 0 1037300 -452.9717 -452.9717 4.3034396 -0.58379484 2.8913171 10.602797 -452.9717 0 1037400 -452.97171 -452.97171 -2.3982947 0.43786668 0.015770851 -7.6485216 -452.97171 0 1037500 -452.97171 -452.97171 0.48589735 0.37263423 0.38809821 0.69695962 -452.97171 0 1037600 -452.97171 -452.97171 -0.72268199 -2.079219 -1.9228096 1.8339826 -452.97171 0 1037700 -452.97171 -452.97171 1.5715586 0.26686302 0.44897677 3.998836 -452.97171 0 1037800 -452.97171 -452.97171 -0.17233452 -0.14220738 -0.11480911 -0.25998707 -452.97171 0 1037900 -452.97171 -452.97171 -0.14822647 -1.1238379 0.17951492 0.49964354 -452.97171 0 1038000 -452.97171 -452.97171 0.18533894 0.19902115 0.18503052 0.17196516 -452.97171 0 1038100 -452.97171 -452.97171 0.0066370603 0.014173654 -0.012742937 0.018480464 -452.97171 0 1038200 -452.97171 -452.97171 0.00061800292 -0.0071891336 -0.0076333012 0.016676443 -452.97171 0 1038300 -452.97171 -452.97171 0.00084217596 0.00075291778 0.0012268564 0.00054675367 -452.97171 0 1038378 -452.97171 -452.97171 0.0015017027 0.0029868916 -0.00063051625 0.0021487328 -452.97171 0 Loop time of 1.23265 on 1 procs for 1285 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 = -452.964466924 -452.971713119 -452.971713119 Force two-norm initial, final = 1.1752 4.06286e-06 Force max component initial, final = 1.03679 3.17446e-06 Final line search alpha, max atom move = 1 3.17446e-06 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.927 | 0.927 | 0.927 | 0.0 | 75.20 Neigh | 0.15164 | 0.15164 | 0.15164 | 0.0 | 12.30 Comm | 0.042808 | 0.042808 | 0.042808 | 0.0 | 3.47 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.10 Other | | 0.1097 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 350 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038378 -452.88955 -452.88955 558.72144 464.22495 329.58279 882.35658 -452.88955 0 1038400 -452.89478 -452.89478 202.04328 194.19115 5.0565377 406.88214 -452.89478 0 1038500 -452.896 -452.896 -42.401355 -21.580004 -28.236857 -77.387204 -452.896 0 1038600 -452.89615 -452.89615 -22.723197 -28.473909 -17.684392 -22.01129 -452.89615 0 1038700 -452.89618 -452.89618 3.5378236 3.3823992 3.2565938 3.9744778 -452.89618 0 1038800 -452.89619 -452.89619 -0.38221619 1.6330113 -3.7068956 0.9272358 -452.89619 0 1038900 -452.8962 -452.8962 4.5079603 6.9490803 9.8298435 -3.2550429 -452.8962 0 1039000 -452.8962 -452.8962 -0.0026475033 0.027481405 -0.0053862943 -0.03003762 -452.8962 0 1039100 -452.8962 -452.8962 -0.0082119949 -0.0076084031 0.0040311837 -0.021058765 -452.8962 0 1039200 -452.8962 -452.8962 -0.0050777172 -0.014323435 -0.0083308588 0.0074211423 -452.8962 0 1039278 -452.8962 -452.8962 -0.0044112411 0.00071076186 -0.00011273403 -0.013831751 -452.8962 0 Loop time of 0.903122 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.889550965 -452.896202472 -452.896202472 Force two-norm initial, final = 1.15599 1.75827e-05 Force max component initial, final = 0.937543 1.46943e-05 Final line search alpha, max atom move = 1 1.46943e-05 Iterations, force evaluations = 900 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61694 | 0.61694 | 0.61694 | 0.0 | 68.31 Neigh | 0.17022 | 0.17022 | 0.17022 | 0.0 | 18.85 Comm | 0.03671 | 0.03671 | 0.03671 | 0.0 | 4.06 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.10 Other | | 0.07814 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 399 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039278 -452.81498 -452.81498 407.8738 340.36634 210.22787 673.02718 -452.81498 0 1039300 -452.81873 -452.81873 14.186194 -48.422197 -74.371404 165.35218 -452.81873 0 1039400 -452.8192 -452.8192 6.5691113 14.125564 14.376725 -8.7949547 -452.8192 0 1039500 -452.81923 -452.81923 -20.099658 -27.649965 -18.474314 -14.174694 -452.81923 0 1039600 -452.81926 -452.81926 -10.764971 14.785281 -12.568849 -34.511343 -452.81926 0 1039700 -452.81926 -452.81926 0.24899948 0.58407904 -0.79228634 0.95520573 -452.81926 0 1039800 -452.81926 -452.81926 -0.12822903 -0.36478635 0.0074073358 -0.027308072 -452.81926 0 1039900 -452.81926 -452.81926 -0.077903658 -0.78839308 0.43654602 0.11813609 -452.81926 0 1040000 -452.81926 -452.81926 -0.0050763054 -0.0059922562 0.00023920694 -0.0094758669 -452.81926 0 1040100 -452.81926 -452.81926 -0.0028505279 -0.0052661272 -0.010657582 0.0073721255 -452.81926 0 1040200 -452.81926 -452.81926 -0.00097098877 -0.0010916695 -0.001521167 -0.00030012987 -452.81926 0 1040300 -452.81926 -452.81926 -0.00033045456 0.0011365628 -0.00021473174 -0.0019131948 -452.81926 0 1040400 -452.81926 -452.81926 -1.650666e-07 -3.7456481e-06 1.3638503e-05 -1.0388055e-05 -452.81926 0 1040500 -452.81926 -452.81926 -2.6209957e-07 -2.3276101e-07 -3.223941e-07 -2.3114359e-07 -452.81926 0 1040600 -452.81926 -452.81926 -4.3508509e-09 6.9128005e-09 1.1742206e-09 -2.1139574e-08 -452.81926 0 1040684 -452.81926 -452.81926 4.7727963e-09 3.5389789e-09 4.8561051e-09 5.9233049e-09 -452.81926 0 Loop time of 1.27324 on 1 procs for 1406 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.814977325 -452.819262258 -452.819262258 Force two-norm initial, final = 0.875202 9.91542e-12 Force max component initial, final = 0.715423 6.29661e-12 Final line search alpha, max atom move = 1 6.29661e-12 Iterations, force evaluations = 1406 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97397 | 0.97397 | 0.97397 | 0.0 | 76.50 Neigh | 0.1353 | 0.1353 | 0.1353 | 0.0 | 10.63 Comm | 0.044584 | 0.044584 | 0.044584 | 0.0 | 3.50 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0014255 | 0.0014255 | 0.0014255 | 0.0 | 0.11 Other | | 0.1177 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 326 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040684 -452.74276 -452.74276 442.83841 223.46572 237.73189 867.31763 -452.74276 0 1040700 -452.74653 -452.74653 -75.694415 -135.90571 -92.723651 1.5461181 -452.74653 0 1040800 -452.74711 -452.74711 6.5788202 -0.85159035 -0.63823009 21.226281 -452.74711 0 1040900 -452.74716 -452.74716 0.41201351 0.19705568 0.22559042 0.81339443 -452.74716 0 1041000 -452.74716 -452.74716 1.0271756 0.91940578 1.5558851 0.60623582 -452.74716 0 1041100 -452.74716 -452.74716 0.23735108 0.082591959 0.25099691 0.37846435 -452.74716 0 1041200 -452.74716 -452.74716 0.00072481432 0.0091515743 -0.0064700983 -0.000507033 -452.74716 0 1041300 -452.74716 -452.74716 0.0017562718 0.0013952225 0.0016636849 0.0022099079 -452.74716 0 1041366 -452.74716 -452.74716 2.2242682e-05 -0.00010156681 7.3947782e-05 9.4347074e-05 -452.74716 0 Loop time of 0.640859 on 1 procs for 682 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 = -452.74275546 -452.747158832 -452.747158832 Force two-norm initial, final = 1.02023 3.12069e-07 Force max component initial, final = 0.922184 1.08031e-07 Final line search alpha, max atom move = 1 1.08031e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46293 | 0.46293 | 0.46293 | 0.0 | 72.24 Neigh | 0.095891 | 0.095891 | 0.095891 | 0.0 | 14.96 Comm | 0.023763 | 0.023763 | 0.023763 | 0.0 | 3.71 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.11 Other | | 0.05745 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 219 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041366 -452.7423 -452.7423 20.671612 21.063678 -20.855379 61.806537 -452.7423 0 1041400 -452.74232 -452.74232 9.5959714 5.9935795 5.6270995 17.167235 -452.74232 0 1041500 -452.74232 -452.74232 -0.25724163 -0.55167324 -1.0615009 0.84144923 -452.74232 0 1041600 -452.74232 -452.74232 0.26793772 0.27673851 0.24662423 0.28045043 -452.74232 0 1041700 -452.74232 -452.74232 -0.048545807 -0.039598321 -0.085862269 -0.020176832 -452.74232 0 1041800 -452.74232 -452.74232 -0.0010361655 -0.0025699805 -0.00064393839 0.00010542249 -452.74232 0 1041830 -452.74232 -452.74232 -0.0027635179 -0.0002183969 -0.0038035762 -0.0042685805 -452.74232 0 Loop time of 0.604964 on 1 procs for 464 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 = -452.742295549 -452.742316972 -452.742316972 Force two-norm initial, final = 0.0749657 6.84411e-06 Force max component initial, final = 0.0657329 4.53965e-06 Final line search alpha, max atom move = 1 4.53965e-06 Iterations, force evaluations = 464 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49862 | 0.49862 | 0.49862 | 0.0 | 82.42 Neigh | 0.015654 | 0.015654 | 0.015654 | 0.0 | 2.59 Comm | 0.029702 | 0.029702 | 0.029702 | 0.0 | 4.91 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.08 Other | | 0.06037 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041830 -452.66607 -452.66607 328.6449 60.715257 162.04734 763.17211 -452.66607 0 1041900 -452.66924 -452.66924 -35.299305 -18.947103 -17.739514 -69.211297 -452.66924 0 1042000 -452.66934 -452.66934 3.3431842 -0.77628298 19.514769 -8.7089337 -452.66934 0 1042100 -452.66934 -452.66934 0.21657601 -0.25720072 1.0952994 -0.18837068 -452.66934 0 1042200 -452.66934 -452.66934 -1.9120565 -1.2379143 -2.1242733 -2.373982 -452.66934 0 1042300 -452.66934 -452.66934 0.017567156 -0.12663191 0.10687259 0.072460788 -452.66934 0 1042400 -452.66934 -452.66934 -0.041582964 -0.083831443 0.031275101 -0.072192549 -452.66934 0 1042500 -452.66934 -452.66934 -0.04253018 -0.079149239 0.0035858401 -0.052027141 -452.66934 0 1042600 -452.66934 -452.66934 -0.0020481345 -0.0076447436 0.0050140001 -0.0035136601 -452.66934 0 1042700 -452.66934 -452.66934 -0.0015230292 -0.00067355221 -0.0023674358 -0.0015280997 -452.66934 0 1042800 -452.66934 -452.66934 -9.7028326e-06 -6.6041981e-05 2.657498e-05 1.0358503e-05 -452.66934 0 1042900 -452.66934 -452.66934 2.5696896e-06 3.7277326e-06 3.3989577e-06 5.8237841e-07 -452.66934 0 1043000 -452.66934 -452.66934 -1.2079254e-08 -2.4084108e-08 -9.5524565e-09 -2.601198e-09 -452.66934 0 1043066 -452.66934 -452.66934 3.6755575e-09 3.7474231e-10 3.2605633e-09 7.3913668e-09 -452.66934 0 Loop time of 2.10767 on 1 procs for 1236 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 = -452.666066456 -452.669344061 -452.669344061 Force two-norm initial, final = 0.862778 1.02926e-11 Force max component initial, final = 0.811665 7.85979e-12 Final line search alpha, max atom move = 1 7.85979e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6633 | 1.6633 | 1.6633 | 0.0 | 78.91 Neigh | 0.16205 | 0.16205 | 0.16205 | 0.0 | 7.69 Comm | 0.080794 | 0.080794 | 0.080794 | 0.0 | 3.83 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.06 Other | | 0.2001 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 188 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043066 -452.59718 -452.59718 295.50381 44.433765 160.80527 681.27241 -452.59718 0 1043100 -452.59952 -452.59952 -20.747424 34.766073 -126.23849 29.230143 -452.59952 0 1043200 -452.59972 -452.59972 -27.405625 -28.384114 -29.039068 -24.793692 -452.59972 0 1043300 -452.59973 -452.59973 6.6346784 2.1609236 0.97178355 16.771328 -452.59973 0 1043400 -452.59973 -452.59973 2.1055053 1.1008053 3.118993 2.0967174 -452.59973 0 1043500 -452.59973 -452.59973 0.068212928 -0.28859212 0.36413591 0.12909499 -452.59973 0 1043600 -452.59973 -452.59973 -0.47252569 -0.67331876 -0.6427227 -0.1015356 -452.59973 0 1043687 -452.59973 -452.59973 0.0060642768 0.033393547 -0.012059556 -0.0031411601 -452.59973 0 Loop time of 1.18912 on 1 procs for 621 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 = -452.597181553 -452.59973475 -452.59973475 Force two-norm initial, final = 0.772509 3.94445e-05 Force max component initial, final = 0.724703 3.5534e-05 Final line search alpha, max atom move = 1 3.5534e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82069 | 0.82069 | 0.82069 | 0.0 | 69.02 Neigh | 0.23517 | 0.23517 | 0.23517 | 0.0 | 19.78 Comm | 0.022376 | 0.022376 | 0.022376 | 0.0 | 1.88 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.06 Other | | 0.1101 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 198 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043687 -452.53435 -452.53435 271.93915 37.446199 186.59819 591.77307 -452.53435 0 1043700 -452.53596 -452.53596 -33.635248 -34.623857 -15.656163 -50.625724 -452.53596 0 1043800 -452.53625 -452.53625 -10.26719 -2.8553922 -28.081574 0.13539504 -452.53625 0 1043900 -452.53625 -452.53625 -0.74989046 -0.32612805 -0.78932402 -1.1342193 -452.53625 0 1043990 -452.53625 -452.53625 0.029778292 0.015036289 0.056474689 0.017823899 -452.53625 0 Loop time of 0.611571 on 1 procs for 303 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 = -452.534348629 -452.536252634 -452.536252634 Force two-norm initial, final = 0.683284 8.78006e-05 Force max component initial, final = 0.629611 6.00922e-05 Final line search alpha, max atom move = 1 6.00922e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39014 | 0.39014 | 0.39014 | 0.0 | 63.79 Neigh | 0.15175 | 0.15175 | 0.15175 | 0.0 | 24.81 Comm | 0.011804 | 0.011804 | 0.011804 | 0.0 | 1.93 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.06 Other | | 0.05747 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 134 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043990 -452.48005 -452.48005 282.92403 54.932142 277.1082 516.73173 -452.48005 0 1044000 -452.48116 -452.48116 32.768044 39.249406 56.081983 2.9727432 -452.48116 0 1044100 -452.48151 -452.48151 -11.94418 -12.781622 -10.534885 -12.516032 -452.48151 0 1044200 -452.48154 -452.48154 0.50817898 0.32144151 0.28118354 0.92191189 -452.48154 0 1044300 -452.48154 -452.48154 0.067357427 0.18539599 -0.0084470955 0.025123383 -452.48154 0 1044400 -452.48154 -452.48154 0.048082893 0.04841721 0.10480301 -0.0089715445 -452.48154 0 1044500 -452.48154 -452.48154 0.093751314 0.1865491 0.0012352884 0.093469552 -452.48154 0 1044600 -452.48154 -452.48154 0.0052528419 -0.00020855573 0.0055807522 0.010386329 -452.48154 0 1044700 -452.48154 -452.48154 0.00030597234 0.003128732 0.00559373 -0.007804545 -452.48154 0 1044800 -452.48154 -452.48154 -9.6427617e-05 -0.00010929212 2.6296598e-05 -0.00020628733 -452.48154 0 1044900 -452.48154 -452.48154 -1.2105845e-06 -1.8025376e-06 -9.7847008e-07 -8.507459e-07 -452.48154 0 1045000 -452.48154 -452.48154 -3.4065854e-08 -1.8551057e-08 -1.2336877e-07 3.9722265e-08 -452.48154 0 1045002 -452.48154 -452.48154 -2.4813441e-08 -1.9436252e-08 -2.3001014e-08 -3.2003057e-08 -452.48154 0 Loop time of 1.77183 on 1 procs for 1012 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 = -452.4800545 -452.481535847 -452.481535847 Force two-norm initial, final = 0.644102 6.41939e-11 Force max component initial, final = 0.549864 3.4055e-11 Final line search alpha, max atom move = 1 3.4055e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3969 | 1.3969 | 1.3969 | 0.0 | 78.84 Neigh | 0.19973 | 0.19973 | 0.19973 | 0.0 | 11.27 Comm | 0.047116 | 0.047116 | 0.047116 | 0.0 | 2.66 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.06 Other | | 0.1268 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 202 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045002 -452.4379 -452.4379 307.32685 104.88641 371.21141 445.88274 -452.4379 0 1045100 -452.43895 -452.43895 7.0601003 7.8618 9.9837877 3.3347132 -452.43895 0 1045200 -452.43895 -452.43895 1.2741724 1.4788223 0.2948058 2.0488891 -452.43895 0 1045300 -452.43895 -452.43895 -0.53458327 -1.4593383 -0.35351229 0.20910078 -452.43895 0 1045400 -452.43895 -452.43895 0.22262882 0.19476219 0.85949489 -0.38637063 -452.43895 0 1045500 -452.43895 -452.43895 0.0046625667 0.0067924281 0.0026381609 0.004557111 -452.43895 0 1045600 -452.43895 -452.43895 0.0011304277 -1.0921858e-05 0.0026715507 0.00073065438 -452.43895 0 1045700 -452.43895 -452.43895 0.0032596823 0.00035238049 0.0067053512 0.0027213152 -452.43895 0 1045776 -452.43895 -452.43895 0.00070564788 0.00067030163 0.00035558252 0.0010910595 -452.43895 0 Loop time of 1.29751 on 1 procs for 774 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 = -452.43789998 -452.438949906 -452.438949906 Force two-norm initial, final = 0.640533 1.42071e-06 Force max component initial, final = 0.474558 1.16129e-06 Final line search alpha, max atom move = 1 1.16129e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0711 | 1.0711 | 1.0711 | 0.0 | 82.55 Neigh | 0.061662 | 0.061662 | 0.061662 | 0.0 | 4.75 Comm | 0.058201 | 0.058201 | 0.058201 | 0.0 | 4.49 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.06 Other | | 0.1056 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045776 -452.40659 -452.40659 170.0725 184.22883 55.28218 270.7065 -452.40659 0 1045800 -452.40696 -452.40696 16.884676 16.121917 9.9841251 24.547985 -452.40696 0 1045900 -452.407 -452.407 1.7248291 4.4283744 5.8194267 -5.0733137 -452.407 0 1046000 -452.407 -452.407 -0.66568585 -0.85974052 -0.90682757 -0.23048946 -452.407 0 1046100 -452.407 -452.407 -0.70289344 -0.64549285 0.083433805 -1.5466213 -452.407 0 1046200 -452.407 -452.407 -0.032252079 0.027419309 -0.078020828 -0.046154719 -452.407 0 1046300 -452.407 -452.407 -0.017933296 -0.0069297333 -0.038916099 -0.0079540551 -452.407 0 1046400 -452.407 -452.407 -0.050366042 -0.016074768 -0.090026816 -0.044996543 -452.407 0 1046500 -452.407 -452.407 -0.00070367275 0.010166671 6.6516031e-05 -0.012344205 -452.407 0 1046570 -452.407 -452.407 -0.00042401221 -0.00044572898 -0.00044492229 -0.00038138535 -452.407 0 Loop time of 1.43224 on 1 procs for 794 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 = -452.406588487 -452.407001462 -452.407001462 Force two-norm initial, final = 0.361971 9.20165e-07 Force max component initial, final = 0.288166 4.74484e-07 Final line search alpha, max atom move = 1 4.74484e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 73.23 Neigh | 0.17784 | 0.17784 | 0.17784 | 0.0 | 12.42 Comm | 0.042231 | 0.042231 | 0.042231 | 0.0 | 2.95 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.06 Other | | 0.1624 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 191 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046570 -452.39286 -452.39286 502.56604 757.08553 338.68402 411.92858 -452.39286 0 1046600 -452.39392 -452.39392 3.5093893 -1.0773289 -1.9292657 13.534762 -452.39392 0 1046700 -452.39403 -452.39403 22.4449 45.139635 9.9449098 12.250154 -452.39403 0 1046800 -452.39404 -452.39404 -0.12753097 -0.24784874 -0.7132648 0.57852062 -452.39404 0 1046900 -452.39404 -452.39404 0.2315604 0.22919506 0.036102024 0.42938412 -452.39404 0 1047000 -452.39404 -452.39404 0.30447518 0.51497534 0.40406177 -0.0056115741 -452.39404 0 1047069 -452.39404 -452.39404 -0.0263187 -0.027690813 -0.028039703 -0.023225586 -452.39404 0 Loop time of 0.966544 on 1 procs for 499 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 = -452.392855132 -452.394038349 -452.394038349 Force two-norm initial, final = 0.993175 4.92073e-05 Force max component initial, final = 0.806 2.98613e-05 Final line search alpha, max atom move = 1 2.98613e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71012 | 0.71012 | 0.71012 | 0.0 | 73.47 Neigh | 0.13539 | 0.13539 | 0.13539 | 0.0 | 14.01 Comm | 0.041775 | 0.041775 | 0.041775 | 0.0 | 4.32 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.06 Other | | 0.07857 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 Neighbor list builds = 184 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047069 -452.39447 -452.39447 -116.29776 -57.449034 -200.79367 -90.650563 -452.39447 0 1047100 -452.39457 -452.39457 -4.5664515 2.359033 5.2510825 -21.30947 -452.39457 0 1047200 -452.39458 -452.39458 -8.9461853 -3.3997475 -11.824413 -11.614395 -452.39458 0 1047300 -452.39458 -452.39458 2.0485145 -0.43195829 1.1564547 5.4210471 -452.39458 0 1047400 -452.39458 -452.39458 0.56458761 0.6574498 0.71092673 0.32538631 -452.39458 0 1047500 -452.39458 -452.39458 -1.2111919 -2.6423401 -1.5315902 0.5403548 -452.39458 0 1047600 -452.39458 -452.39458 0.37477945 0.32499457 0.27460246 0.52474132 -452.39458 0 1047700 -452.39458 -452.39458 3.4167541 4.4353246 3.0008134 2.8141241 -452.39458 0 1047800 -452.39458 -452.39458 0.017782104 -0.011171538 0.0080049062 0.056512944 -452.39458 0 1047900 -452.39458 -452.39458 0.019261403 0.024400155 0.023846364 0.0095376908 -452.39458 0 1048000 -452.39458 -452.39458 0.0021771116 -0.0022331426 0.0085945524 0.00016992499 -452.39458 0 1048100 -452.39458 -452.39458 0.0030136783 0.00052495946 0.0046282953 0.0038877801 -452.39458 0 1048200 -452.39458 -452.39458 -2.1783014e-07 1.004991e-05 -8.7944704e-06 -1.9089299e-06 -452.39458 0 1048300 -452.39458 -452.39458 3.379169e-06 3.3595331e-06 3.0106995e-06 3.7672743e-06 -452.39458 0 1048400 -452.39458 -452.39458 8.3256161e-09 7.0895603e-09 2.2760692e-08 -4.8734037e-09 -452.39458 0 1048495 -452.39458 -452.39458 1.0242069e-08 1.4547318e-08 -1.5523428e-09 1.7731231e-08 -452.39458 0 Loop time of 2.34364 on 1 procs for 1426 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 = -452.394465916 -452.394580884 -452.394580884 Force two-norm initial, final = 0.245333 2.49671e-11 Force max component initial, final = 0.213828 1.88807e-11 Final line search alpha, max atom move = 1 1.88807e-11 Iterations, force evaluations = 1426 2852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0256 | 2.0256 | 2.0256 | 0.0 | 86.43 Neigh | 0.047285 | 0.047285 | 0.047285 | 0.0 | 2.02 Comm | 0.084457 | 0.084457 | 0.084457 | 0.0 | 3.60 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.01 Modify | 0.015578 | 0.015578 | 0.015578 | 0.0 | 0.66 Other | | 0.1705 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048495 -452.41385 -452.41385 -477.58149 -758.91468 -254.63213 -419.19767 -452.41385 0 1048500 -452.4147 -452.4147 -114.48307 -24.444428 -28.450253 -290.55451 -452.4147 0 1048600 -452.41499 -452.41499 14.246943 11.030396 33.2198 -1.5093666 -452.41499 0 1048700 -452.415 -452.415 -1.1181593 2.5254558 -1.4848933 -4.3950404 -452.415 0 1048800 -452.415 -452.415 -0.24088853 -0.1513738 0.51376949 -1.0850613 -452.415 0 1048900 -452.415 -452.415 0.17470471 0.34453113 0.053874314 0.12570869 -452.415 0 1049000 -452.415 -452.415 0.36531667 0.46150908 -0.054269409 0.68871034 -452.415 0 1049100 -452.415 -452.415 -0.0017360332 0.00041067886 -0.0034382293 -0.0021805492 -452.415 0 1049151 -452.415 -452.415 0.0014543727 0.0025489296 0.0024704748 -0.00065628637 -452.415 0 Loop time of 1.1815 on 1 procs for 656 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 = -452.413846725 -452.41499866 -452.41499866 Force two-norm initial, final = 0.969843 4.41345e-06 Force max component initial, final = 0.808123 2.71463e-06 Final line search alpha, max atom move = 1 2.71463e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93706 | 0.93706 | 0.93706 | 0.0 | 79.31 Neigh | 0.097838 | 0.097838 | 0.097838 | 0.0 | 8.28 Comm | 0.035444 | 0.035444 | 0.035444 | 0.0 | 3.00 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.06 Other | | 0.1103 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 124 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 : 1049151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049151 -452.44981 -452.44981 -198.0466 -118.64974 -165.60588 -309.88418 -452.44981 0 1049200 -452.45031 -452.45031 -1.2122661 -10.956671 -9.3552243 16.675097 -452.45031 0 1049300 -452.45036 -452.45036 4.6504699 3.7540012 7.5125767 2.6848319 -452.45036 0 1049400 -452.45036 -452.45036 -0.37967461 -0.97547119 -0.3921414 0.22858875 -452.45036 0 1049500 -452.45036 -452.45036 -0.025623792 0.01238027 0.23163494 -0.32088659 -452.45036 0 1049600 -452.45036 -452.45036 0.005429072 0.03643663 -0.0059869404 -0.014162474 -452.45036 0 1049700 -452.45036 -452.45036 -0.0013454153 -0.0031278198 0.0051293135 -0.0060377397 -452.45036 0 1049800 -452.45036 -452.45036 -0.0026219742 -0.0010264897 -0.0035831695 -0.0032562635 -452.45036 0 1049900 -452.45036 -452.45036 -0.00015610058 -0.00011203452 -0.00017604967 -0.00018021754 -452.45036 0 1050000 -452.45036 -452.45036 1.4194281e-08 -7.1206326e-08 1.2099465e-08 1.016897e-07 -452.45036 0 1050075 -452.45036 -452.45036 -6.0197914e-09 7.1379847e-10 -9.8443936e-09 -8.9287792e-09 -452.45036 0 Loop time of 1.2322 on 1 procs for 924 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 = -452.449810385 -452.450358771 -452.450358771 Force two-norm initial, final = 0.404534 1.67331e-11 Force max component initial, final = 0.329889 1.04791e-11 Final line search alpha, max atom move = 1 1.04791e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97114 | 0.97114 | 0.97114 | 0.0 | 78.81 Neigh | 0.083291 | 0.083291 | 0.083291 | 0.0 | 6.76 Comm | 0.038541 | 0.038541 | 0.038541 | 0.0 | 3.13 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.08 Other | | 0.1381 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 178 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050075 -452.49543 -452.49543 -254.86047 -51.512661 -285.77308 -427.29567 -452.49543 0 1050100 -452.49635 -452.49635 -17.447183 -30.960162 -42.875426 21.494039 -452.49635 0 1050200 -452.49649 -452.49649 -23.149649 -15.958349 -17.646127 -35.844471 -452.49649 0 1050300 -452.49649 -452.49649 -0.81918588 -0.66693883 -0.51611585 -1.2745029 -452.49649 0 1050400 -452.49649 -452.49649 -0.59607434 -0.38892029 0.79097136 -2.1902741 -452.49649 0 1050500 -452.49649 -452.49649 -0.63870179 -0.44230665 -0.40488622 -1.0689125 -452.49649 0 1050600 -452.49649 -452.49649 -0.057759549 -0.038019723 -0.053427495 -0.08183143 -452.49649 0 1050700 -452.49649 -452.49649 -0.0086734715 -0.032279221 -0.0094401523 0.015698959 -452.49649 0 1050800 -452.49649 -452.49649 0.093522687 0.052382065 0.1174986 0.11068739 -452.49649 0 1050900 -452.49649 -452.49649 0.00052022276 0.00047941342 -0.00045937863 0.0015406335 -452.49649 0 1051000 -452.49649 -452.49649 1.3969205e-06 2.0700333e-06 1.727158e-06 3.9357014e-07 -452.49649 0 1051100 -452.49649 -452.49649 1.5693381e-08 7.5868984e-08 -4.4472108e-08 1.5683267e-08 -452.49649 0 1051196 -452.49649 -452.49649 -2.0933348e-08 -1.9242725e-08 -1.697752e-08 -2.6579798e-08 -452.49649 0 Loop time of 1.82089 on 1 procs for 1121 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 = -452.495433797 -452.496492065 -452.496492065 Force two-norm initial, final = 0.563228 3.98197e-11 Force max component initial, final = 0.454825 2.82918e-11 Final line search alpha, max atom move = 1 2.82918e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4454 | 1.4454 | 1.4454 | 0.0 | 79.38 Neigh | 0.15029 | 0.15029 | 0.15029 | 0.0 | 8.25 Comm | 0.048832 | 0.048832 | 0.048832 | 0.0 | 2.68 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.07 Other | | 0.1748 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 192 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051196 -452.55209 -452.55209 -285.05757 -42.047271 -288.5094 -524.61606 -452.55209 0 1051200 -452.55232 -452.55232 -80.181076 -174.33033 285.17037 -351.38326 -452.55232 0 1051300 -452.55364 -452.55364 -10.002881 -8.75987 -6.4557078 -14.793066 -452.55364 0 1051400 -452.55367 -452.55367 -6.6390814 -7.9124534 -3.4795245 -8.5252662 -452.55367 0 1051500 -452.55367 -452.55367 1.1447572 1.882783 0.8504595 0.70102895 -452.55367 0 1051600 -452.55367 -452.55367 -0.23288248 0.049091478 -0.37398128 -0.37375764 -452.55367 0 1051700 -452.55367 -452.55367 0.0037948585 0.010055924 -0.0047517624 0.0060804142 -452.55367 0 1051800 -452.55367 -452.55367 0.003243089 0.0065492908 -0.0012747298 0.0044547062 -452.55367 0 1051900 -452.55367 -452.55367 0.00014683826 -2.9036603e-06 0.0035396237 -0.0030962052 -452.55367 0 1052000 -452.55367 -452.55367 -7.7274367e-06 1.3593622e-05 -3.0914286e-05 -5.8616463e-06 -452.55367 0 1052078 -452.55367 -452.55367 7.3623471e-08 6.3706118e-08 1.6211129e-08 1.4095317e-07 -452.55367 0 Loop time of 1.5439 on 1 procs for 882 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 = -452.552089569 -452.553666433 -452.553666433 Force two-norm initial, final = 0.65611 3.24792e-10 Force max component initial, final = 0.558324 1.50014e-10 Final line search alpha, max atom move = 1 1.50014e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1627 | 1.1627 | 1.1627 | 0.0 | 75.31 Neigh | 0.21836 | 0.21836 | 0.21836 | 0.0 | 14.14 Comm | 0.044455 | 0.044455 | 0.044455 | 0.0 | 2.88 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.06 Other | | 0.1173 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 192 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 : 1052078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052078 -452.61677 -452.61677 -273.87552 -31.682884 -206.98799 -582.9557 -452.61677 0 1052100 -452.61847 -452.61847 -1.6677477 4.4519487 -106.39995 96.944754 -452.61847 0 1052200 -452.61876 -452.61876 5.9206782 -3.4237952 -0.9032597 22.08909 -452.61876 0 1052300 -452.61877 -452.61877 -5.7505369 -4.7982969 -4.1201856 -8.3331281 -452.61877 0 1052400 -452.61878 -452.61878 1.3529229 1.005444 -0.4383716 3.4916962 -452.61878 0 1052500 -452.61878 -452.61878 -1.1251613 -1.2690628 -1.1795499 -0.9268713 -452.61878 0 1052600 -452.61878 -452.61878 -0.049958527 -0.032929243 -0.020913966 -0.096032373 -452.61878 0 1052700 -452.61878 -452.61878 -0.00055052497 -0.0061984441 -0.00037389235 0.0049207615 -452.61878 0 1052800 -452.61878 -452.61878 0.0041347921 0.0040682041 0.0039970093 0.004339163 -452.61878 0 1052900 -452.61878 -452.61878 -8.8954079e-08 1.1423169e-06 -2.0096214e-06 6.004422e-07 -452.61878 0 1053000 -452.61878 -452.61878 -3.3282297e-09 -2.1971264e-08 -2.5894439e-08 3.7881014e-08 -452.61878 0 1053100 -452.61878 -452.61878 3.0616474e-08 6.9338959e-09 3.4407066e-08 5.050846e-08 -452.61878 0 1053136 -452.61878 -452.61878 -3.7943141e-09 -2.835004e-09 -4.202896e-09 -4.3450423e-09 -452.61878 0 Loop time of 1.94289 on 1 procs for 1058 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 = -452.616770204 -452.618782928 -452.618782928 Force two-norm initial, final = 0.680723 8.71798e-12 Force max component initial, final = 0.620302 4.62384e-12 Final line search alpha, max atom move = 1 4.62384e-12 Iterations, force evaluations = 1058 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4876 | 1.4876 | 1.4876 | 0.0 | 76.56 Neigh | 0.20153 | 0.20153 | 0.20153 | 0.0 | 10.37 Comm | 0.070363 | 0.070363 | 0.070363 | 0.0 | 3.62 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.06 Other | | 0.1821 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 280 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053136 -452.68559 -452.68559 -260.72002 -22.220442 -182.90494 -577.03467 -452.68559 0 1053200 -452.68782 -452.68782 -70.624772 -7.592812 -8.1539466 -196.12756 -452.68782 0 1053300 -452.68793 -452.68793 61.298834 58.038149 56.48432 69.374032 -452.68793 0 1053400 -452.68797 -452.68797 -1.7905931 -4.5944865 8.2191672 -8.9964599 -452.68797 0 1053500 -452.68798 -452.68798 -0.79928415 1.3079295 1.5406091 -5.2463911 -452.68798 0 1053600 -452.68799 -452.68799 -1.6803073 -0.039076181 0.75242365 -5.7542695 -452.68799 0 1053700 -452.688 -452.688 -0.63958658 -1.4226101 -1.6130917 1.116942 -452.688 0 1053800 -452.68801 -452.68801 -1.5549134 -0.16335066 -0.44205157 -4.059338 -452.68801 0 1053900 -452.68801 -452.68801 -0.089255527 -0.028288086 -0.025306012 -0.21417248 -452.68801 0 1054000 -452.68801 -452.68801 -0.013619246 0.0015422398 0.034381224 -0.076781202 -452.68801 0 1054100 -452.68801 -452.68801 -0.0014819322 -0.065290579 0.0073538184 0.053490964 -452.68801 0 1054200 -452.68801 -452.68801 -1.0056741e-06 8.9839893e-06 -2.8853169e-07 -1.171248e-05 -452.68801 0 1054285 -452.68801 -452.68801 -4.5151256e-08 -3.3738998e-06 7.9929966e-07 2.4391463e-06 -452.68801 0 Loop time of 2.10528 on 1 procs for 1149 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 = -452.685593361 -452.688010433 -452.688010433 Force two-norm initial, final = 0.671638 4.61534e-09 Force max component initial, final = 0.613894 3.58816e-09 Final line search alpha, max atom move = 1 3.58816e-09 Iterations, force evaluations = 1149 2331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4234 | 1.4234 | 1.4234 | 0.0 | 67.61 Neigh | 0.33948 | 0.33948 | 0.33948 | 0.0 | 16.13 Comm | 0.11025 | 0.11025 | 0.11025 | 0.0 | 5.24 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.06 Other | | 0.2307 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 489 Dangerous builds = 379 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054285 -452.76212 -452.76212 -648.53641 -269.07984 -177.50729 -1499.0221 -452.76212 0 1054300 -452.76838 -452.76838 54.332964 89.98518 347.55719 -274.54347 -452.76838 0 1054400 -452.77267 -452.77267 164.24093 57.297828 254.43097 180.994 -452.77267 0 1054500 -452.77286 -452.77286 -45.739465 -21.988277 -40.742194 -74.487923 -452.77286 0 1054600 -452.77293 -452.77293 -1.8040738 0.83457542 1.6264944 -7.8732911 -452.77293 0 1054700 -452.77296 -452.77296 1.2834157 1.5367691 -1.3282065 3.6416847 -452.77296 0 1054800 -452.77298 -452.77298 0.26578572 -0.38614035 1.3210189 -0.13752138 -452.77298 0 1054900 -452.77298 -452.77298 -9.108649 -9.5378557 -9.068697 -8.7193944 -452.77298 0 1055000 -452.77298 -452.77298 0.039265009 0.18852995 0.17444747 -0.24518239 -452.77298 0 1055100 -452.77298 -452.77298 0.023105143 0.0029095942 0.034193459 0.032212377 -452.77298 0 1055200 -452.77298 -452.77298 -0.017357101 -0.036924636 0.0072126708 -0.022359338 -452.77298 0 1055300 -452.77298 -452.77298 -0.011992543 -0.016812461 -0.0053582932 -0.013806874 -452.77298 0 1055400 -452.77298 -452.77298 0.00065751389 0.00073746283 0.00096381027 0.00027126858 -452.77298 0 1055500 -452.77298 -452.77298 0.00039285691 0.00058209886 0.00038387618 0.0002125957 -452.77298 0 1055600 -452.77298 -452.77298 1.4461805e-05 7.1323046e-05 -7.5617686e-05 4.7680055e-05 -452.77298 0 1055609 -452.77298 -452.77298 -1.9643481e-05 -1.5830504e-06 -3.5199005e-05 -2.2148387e-05 -452.77298 0 Loop time of 2.63982 on 1 procs for 1324 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 = -452.762118966 -452.772984647 -452.772984647 Force two-norm initial, final = 1.6559 4.76574e-08 Force max component initial, final = 1.5945 3.74099e-08 Final line search alpha, max atom move = 1 3.74099e-08 Iterations, force evaluations = 1324 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.887 | 1.887 | 1.887 | 0.0 | 71.48 Neigh | 0.38359 | 0.38359 | 0.38359 | 0.0 | 14.53 Comm | 0.073466 | 0.073466 | 0.073466 | 0.0 | 2.78 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0014768 | 0.0014768 | 0.0014768 | 0.0 | 0.06 Other | | 0.294 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 499 Dangerous builds = 371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055609 -452.86213 -452.86213 -472.95268 -176.74683 -222.30477 -1019.8064 -452.86213 0 1055700 -452.86824 -452.86824 -2.9536905 -8.1491867 11.828859 -12.540743 -452.86824 0 1055800 -452.86837 -452.86837 -9.6753959 -34.790542 -37.248311 43.012666 -452.86837 0 1055900 -452.86839 -452.86839 -1.3289865 -1.813643 -3.4091451 1.2358286 -452.86839 0 1056000 -452.86839 -452.86839 1.0599466 1.4836268 1.4699727 0.22624034 -452.86839 0 1056100 -452.86839 -452.86839 -0.080996772 -0.087394184 -0.11201418 -0.04358195 -452.86839 0 1056200 -452.86839 -452.86839 -0.12507197 -0.014456926 -0.22973263 -0.13102636 -452.86839 0 1056300 -452.86839 -452.86839 -0.012169434 -0.0034261855 -0.014063847 -0.019018268 -452.86839 0 1056400 -452.86839 -452.86839 -8.5297872e-05 8.2100915e-05 -0.00030666126 -3.1333275e-05 -452.86839 0 1056500 -452.86839 -452.86839 -2.2444028e-06 -9.9377808e-06 4.4583463e-05 -4.1378891e-05 -452.86839 0 1056515 -452.86839 -452.86839 -1.9623058e-05 -1.1755518e-05 6.0448453e-06 -5.3158502e-05 -452.86839 0 Loop time of 1.70059 on 1 procs for 906 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 = -452.862132181 -452.868394247 -452.868394247 Force two-norm initial, final = 1.15872 6.14452e-08 Force max component initial, final = 1.08422 5.65302e-08 Final line search alpha, max atom move = 1 5.65302e-08 Iterations, force evaluations = 906 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.138 | 1.138 | 1.138 | 0.0 | 66.92 Neigh | 0.364 | 0.364 | 0.364 | 0.0 | 21.40 Comm | 0.044754 | 0.044754 | 0.044754 | 0.0 | 2.63 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.06 Other | | 0.1527 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 280 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056515 -452.96724 -452.96724 -529.34235 -334.15171 -317.49797 -936.37736 -452.96724 0 1056600 -452.97374 -452.97374 152.72031 207.64555 180.34732 70.168074 -452.97374 0 1056700 -452.97394 -452.97394 -3.2760591 6.6610297 -0.26228605 -16.226921 -452.97394 0 1056800 -452.97396 -452.97396 7.9686638 12.626953 7.4593957 3.8196433 -452.97396 0 1056900 -452.97396 -452.97396 0.24532719 0.51789872 0.98655422 -0.76847136 -452.97396 0 1057000 -452.97397 -452.97397 0.001790632 0.30109468 -0.24736781 -0.048354977 -452.97397 0 1057100 -452.97397 -452.97397 0.1026188 0.12046542 0.17226972 0.01512127 -452.97397 0 1057200 -452.97397 -452.97397 -0.0056708278 -0.0029661379 -0.007327503 -0.0067188425 -452.97397 0 1057300 -452.97397 -452.97397 0.00080629105 0.00034860033 0.0011614815 0.00090879136 -452.97397 0 1057318 -452.97397 -452.97397 0.00015571757 0.00025760925 9.8726465e-05 0.00011081701 -452.97397 0 Loop time of 1.63054 on 1 procs for 803 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 = -452.967243287 -452.973965801 -452.973965801 Force two-norm initial, final = 1.14915 6.04626e-07 Force max component initial, final = 0.995193 2.73665e-07 Final line search alpha, max atom move = 1 2.73665e-07 Iterations, force evaluations = 803 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1382 | 1.1382 | 1.1382 | 0.0 | 69.81 Neigh | 0.30187 | 0.30187 | 0.30187 | 0.0 | 18.51 Comm | 0.054815 | 0.054815 | 0.054815 | 0.0 | 3.36 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.05 Other | | 0.1346 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 303 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057318 -453.08075 -453.08075 -480.55167 -325.42714 -327.9586 -788.26926 -453.08075 0 1057400 -453.08657 -453.08657 -22.479924 -20.486689 -19.996778 -26.956306 -453.08657 0 1057500 -453.08672 -453.08672 1.3115683 8.5694672 9.9677938 -14.602556 -453.08672 0 1057600 -453.08673 -453.08673 -0.64440634 0.14349869 -0.2275091 -1.8492086 -453.08673 0 1057700 -453.08673 -453.08673 1.3706446 1.6876392 1.9898487 0.43444582 -453.08673 0 1057800 -453.08673 -453.08673 -0.30464206 -0.16516939 -0.32435234 -0.42440444 -453.08673 0 1057900 -453.08673 -453.08673 -0.92663111 -1.7901574 0.18594503 -1.175681 -453.08673 0 1058000 -453.08673 -453.08673 -0.02492242 -0.011873775 -0.059114892 -0.0037785921 -453.08673 0 1058100 -453.08673 -453.08673 0.0080701437 0.013397926 0.005607652 0.0052048533 -453.08673 0 1058200 -453.08673 -453.08673 0.0037809332 0.0058428672 0.002233598 0.0032663345 -453.08673 0 1058217 -453.08673 -453.08673 -0.00017054643 -0.00044271267 -2.8085905e-05 -4.0840708e-05 -453.08673 0 Loop time of 1.71554 on 1 procs for 899 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 = -453.080754063 -453.086728258 -453.086728258 Force two-norm initial, final = 1.01488 5.97892e-07 Force max component initial, final = 0.837478 4.70143e-07 Final line search alpha, max atom move = 1 4.70143e-07 Iterations, force evaluations = 899 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2318 | 1.2318 | 1.2318 | 0.0 | 71.80 Neigh | 0.18935 | 0.18935 | 0.18935 | 0.0 | 11.04 Comm | 0.07154 | 0.07154 | 0.07154 | 0.0 | 4.17 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.06 Other | | 0.2217 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 274 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058217 -453.18956 -453.18956 -197.42851 -44.957186 -161.52057 -385.80776 -453.18956 0 1058300 -453.19285 -453.19285 5.2817638 2.9926408 1.8579811 10.99467 -453.19285 0 1058400 -453.19292 -453.19292 2.9097654 -2.8498647 1.3408893 10.238272 -453.19292 0 1058500 -453.19294 -453.19294 5.3670414 1.7794984 18.672371 -4.3507446 -453.19294 0 1058600 -453.19294 -453.19294 12.580834 18.028777 3.1278046 16.585921 -453.19294 0 1058700 -453.19295 -453.19295 -0.091876615 -0.099635107 -0.10254009 -0.07345465 -453.19295 0 1058800 -453.19295 -453.19295 -0.60882697 -0.39616694 -0.84247732 -0.58783666 -453.19295 0 1058900 -453.19295 -453.19295 -0.032575536 0.013592271 -0.06147342 -0.049845459 -453.19295 0 1059000 -453.19295 -453.19295 -0.0034668512 -0.0016161059 -0.0068067241 -0.0019777236 -453.19295 0 1059100 -453.19295 -453.19295 -0.0064431752 -0.0084081149 -0.0069207932 -0.0040006176 -453.19295 0 1059200 -453.19295 -453.19295 -0.003073222 -0.0021001313 -0.0044573892 -0.0026621457 -453.19295 0 1059300 -453.19295 -453.19295 0.00013476984 0.0034998953 -0.002918019 -0.0001775667 -453.19295 0 1059400 -453.19295 -453.19295 1.5108027e-05 -3.819086e-05 -5.3368754e-05 0.00013688369 -453.19295 0 1059500 -453.19295 -453.19295 2.325185e-07 -3.711265e-06 3.7691061e-06 6.3971441e-07 -453.19295 0 1059600 -453.19295 -453.19295 -1.5149964e-07 3.9032758e-08 -1.0387688e-07 -3.8965478e-07 -453.19295 0 1059695 -453.19295 -453.19295 3.1827659e-08 2.8811595e-08 1.7442675e-08 4.9228707e-08 -453.19295 0 Loop time of 1.98261 on 1 procs for 1478 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 = -453.189559226 -453.192945716 -453.192945716 Force two-norm initial, final = 0.506163 6.96729e-11 Force max component initial, final = 0.409764 5.22943e-11 Final line search alpha, max atom move = 1 5.22943e-11 Iterations, force evaluations = 1478 3015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4466 | 1.4466 | 1.4466 | 0.0 | 72.96 Neigh | 0.26486 | 0.26486 | 0.26486 | 0.0 | 13.36 Comm | 0.051452 | 0.051452 | 0.051452 | 0.0 | 2.60 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 0.08 Other | | 0.2179 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 342 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059695 -453.28558 -453.28558 -97.555594 -23.944317 -82.215461 -186.507 -453.28558 0 1059700 -453.28712 -453.28712 31.838272 136.39073 -233.38425 192.50833 -453.28712 0 1059800 -453.28722 -453.28722 1.0206659 1.759428 1.7727497 -0.47018002 -453.28722 0 1059900 -453.28722 -453.28722 1.1625032 2.9333846 -0.67359055 1.2277154 -453.28722 0 1060000 -453.28722 -453.28722 -0.055941661 -0.010295358 -0.29399694 0.13646731 -453.28722 0 1060100 -453.28722 -453.28722 1.0558655 0.89833573 1.5274589 0.74180195 -453.28722 0 1060200 -453.28722 -453.28722 0.19735362 0.061238783 0.17599594 0.35482614 -453.28722 0 1060300 -453.28722 -453.28722 0.0098248919 0.014053936 -0.0065090286 0.021929768 -453.28722 0 1060400 -453.28722 -453.28722 -0.038670184 -0.060587446 -0.022039594 -0.033383512 -453.28722 0 1060500 -453.28722 -453.28722 -3.264673e-05 -0.0010138073 -0.00010507776 0.0010209449 -453.28722 0 1060600 -453.28722 -453.28722 1.2165064e-06 3.0569311e-06 -2.7430597e-06 3.3356478e-06 -453.28722 0 1060700 -453.28722 -453.28722 6.9940108e-07 4.2930205e-07 8.1538655e-07 8.5351462e-07 -453.28722 0 1060800 -453.28722 -453.28722 -1.1625824e-08 -3.7306768e-09 -2.9955808e-08 -1.1909876e-09 -453.28722 0 1060900 -453.28722 -453.28722 -1.2149974e-08 -1.3035315e-08 -1.2698375e-08 -1.0716232e-08 -453.28722 0 1060924 -453.28722 -453.28722 -2.1077784e-08 -5.0088266e-08 -3.7165411e-09 -9.4285439e-09 -453.28722 0 Loop time of 1.3021 on 1 procs for 1229 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 = -453.285575122 -453.287224697 -453.287224697 Force two-norm initial, final = 0.295722 5.55038e-11 Force max component initial, final = 0.198054 5.31828e-11 Final line search alpha, max atom move = 1 5.31828e-11 Iterations, force evaluations = 1229 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0695 | 1.0695 | 1.0695 | 0.0 | 82.13 Neigh | 0.071579 | 0.071579 | 0.071579 | 0.0 | 5.50 Comm | 0.040541 | 0.040541 | 0.040541 | 0.0 | 3.11 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.09 Other | | 0.1191 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15532 ave 15532 max 15532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15532 Ave neighs/atom = 133.897 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060924 -453.35862 -453.35862 -455.16134 -407.78268 -13.084535 -944.61679 -453.35862 0 1061000 -453.36258 -453.36258 -25.314877 -51.011935 -34.8308 9.8981032 -453.36258 0 1061100 -453.36275 -453.36275 0.93196391 -0.41675548 -0.78387381 3.996521 -453.36275 0 1061200 -453.36278 -453.36278 -5.973947 -7.3551733 -8.1641166 -2.4025511 -453.36278 0 1061300 -453.36278 -453.36278 0.11424832 -0.084456827 0.24283339 0.1843684 -453.36278 0 1061400 -453.36278 -453.36278 -0.34393219 -0.49878178 -0.31358162 -0.21943318 -453.36278 0 1061500 -453.36278 -453.36278 -0.03625599 -0.080191922 0.080135558 -0.1087116 -453.36278 0 1061600 -453.36278 -453.36278 -0.010760716 0.00062909294 -0.010617201 -0.022294039 -453.36278 0 1061700 -453.36278 -453.36278 3.9808696e-05 3.3126591e-05 0.00015721147 -7.091197e-05 -453.36278 0 1061800 -453.36278 -453.36278 8.9826265e-06 1.4745451e-05 5.2515201e-06 6.950908e-06 -453.36278 0 1061900 -453.36278 -453.36278 7.1898761e-09 -1.2399395e-07 1.0811063e-07 3.7452948e-08 -453.36278 0 1061991 -453.36278 -453.36278 7.1830101e-09 -1.7133407e-08 4.1377474e-08 -2.6950364e-09 -453.36278 0 Loop time of 1.33375 on 1 procs for 1067 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 = -453.358621721 -453.362780363 -453.362780363 Force two-norm initial, final = 1.11478 5.41371e-11 Force max component initial, final = 1.00308 4.39158e-11 Final line search alpha, max atom move = 1 4.39158e-11 Iterations, force evaluations = 1067 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96061 | 0.96061 | 0.96061 | 0.0 | 72.02 Neigh | 0.23263 | 0.23263 | 0.23263 | 0.0 | 17.44 Comm | 0.03274 | 0.03274 | 0.03274 | 0.0 | 2.45 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.08 Other | | 0.1065 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15528 Ave neighs/atom = 133.862 Neighbor list builds = 276 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061991 -453.41066 -453.41066 -262.71959 -337.52661 68.290924 -518.92307 -453.41066 0 1062000 -453.4112 -453.4112 252.44632 363.64998 375.45189 18.237101 -453.4112 0 1062100 -453.41214 -453.41214 -11.177814 -12.667801 -17.540835 -3.3248053 -453.41214 0 1062200 -453.41219 -453.41219 1.6138577 1.8105169 2.0479276 0.98312851 -453.41219 0 1062300 -453.41219 -453.41219 0.24226397 0.14599382 0.15929465 0.42150344 -453.41219 0 1062400 -453.41219 -453.41219 0.015586719 0.031674027 -0.01367805 0.028764178 -453.41219 0 1062500 -453.41219 -453.41219 -0.094983779 -0.075939857 -0.11192472 -0.09708676 -453.41219 0 1062600 -453.41219 -453.41219 -0.042696384 0.0080894873 -0.055232527 -0.080946113 -453.41219 0 1062700 -453.41219 -453.41219 -0.0038878216 0.0011205238 0.00054037849 -0.013324367 -453.41219 0 1062707 -453.41219 -453.41219 0.0013540287 0.0028916071 -0.00054932035 0.0017197992 -453.41219 0 Loop time of 1.0207 on 1 procs for 716 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 = -453.410659016 -453.412187115 -453.412187115 Force two-norm initial, final = 0.67662 1.39588e-05 Force max component initial, final = 0.550916 3.06987e-06 Final line search alpha, max atom move = 1 3.06987e-06 Iterations, force evaluations = 716 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64934 | 0.64934 | 0.64934 | 0.0 | 63.62 Neigh | 0.25251 | 0.25251 | 0.25251 | 0.0 | 24.74 Comm | 0.024203 | 0.024203 | 0.024203 | 0.0 | 2.37 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.09378 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 222 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062707 -453.4362 -453.4362 -142.26848 -303.91951 146.79742 -269.68333 -453.4362 0 1062800 -453.43665 -453.43665 13.085223 11.732191 11.577054 15.946423 -453.43665 0 1062900 -453.43666 -453.43666 -0.11680605 0.44028845 -4.0957965 3.3050899 -453.43666 0 1063000 -453.43666 -453.43666 -0.015976246 -0.089043818 -0.10546785 0.14658293 -453.43666 0 1063100 -453.43666 -453.43666 0.25257244 0.10163507 0.29223559 0.36384667 -453.43666 0 1063200 -453.43666 -453.43666 0.042174575 0.082624071 -0.017185853 0.061085507 -453.43666 0 1063300 -453.43666 -453.43666 0.00052228562 0.00035133128 0.00060769939 0.00060782619 -453.43666 0 1063400 -453.43666 -453.43666 2.8725068e-05 -4.8237325e-05 0.00011870697 1.5705562e-05 -453.43666 0 1063500 -453.43666 -453.43666 1.063865e-06 1.8265267e-06 1.4548911e-06 -8.9822752e-08 -453.43666 0 1063600 -453.43666 -453.43666 7.86352e-08 8.5352349e-08 1.8220721e-08 1.3233253e-07 -453.43666 0 1063700 -453.43666 -453.43666 -4.5924531e-10 -1.2842224e-08 -5.2936344e-09 1.6758122e-08 -453.43666 0 1063732 -453.43666 -453.43666 -3.1091924e-08 -3.2359211e-08 -3.6309704e-08 -2.4606857e-08 -453.43666 0 Loop time of 1.51315 on 1 procs for 1025 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 = -453.43620022 -453.436661625 -453.436661625 Force two-norm initial, final = 0.464822 5.83548e-11 Force max component initial, final = 0.322616 3.85303e-11 Final line search alpha, max atom move = 1 3.85303e-11 Iterations, force evaluations = 1025 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2451 | 1.2451 | 1.2451 | 0.0 | 82.28 Neigh | 0.074367 | 0.074367 | 0.074367 | 0.0 | 4.91 Comm | 0.037834 | 0.037834 | 0.037834 | 0.0 | 2.50 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.07 Other | | 0.1547 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 196 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063732 -453.43855 -453.43855 -17.223701 -237.24066 214.09121 -28.521651 -453.43855 0 1063800 -453.43861 -453.43861 -1.4165246 1.2033244 -2.8560176 -2.5968807 -453.43861 0 1063900 -453.43861 -453.43861 -1.1509696 -0.73936542 -0.86499919 -1.8485441 -453.43861 0 1064000 -453.43861 -453.43861 -0.10818174 -0.17572926 -0.018752805 -0.13006317 -453.43861 0 1064100 -453.43861 -453.43861 0.065139292 -0.14895997 0.55576188 -0.21138403 -453.43861 0 1064200 -453.43861 -453.43861 -0.11088312 -0.068541011 -0.17801606 -0.086092287 -453.43861 0 1064300 -453.43861 -453.43861 -0.0018955986 -0.0012425968 -0.0052875784 0.00084337934 -453.43861 0 1064400 -453.43861 -453.43861 -0.0081212847 -0.0094996279 -0.014828503 -3.5723183e-05 -453.43861 0 1064430 -453.43861 -453.43861 -0.0015615796 -0.0063516017 -0.00042571103 0.0020925739 -453.43861 0 Loop time of 1.20002 on 1 procs for 698 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.438545997 -453.43861226 -453.43861226 Force two-norm initial, final = 0.340681 7.84669e-06 Force max component initial, final = 0.251819 6.74351e-06 Final line search alpha, max atom move = 1 6.74351e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0516 | 1.0516 | 1.0516 | 0.0 | 87.63 Neigh | 0.0038595 | 0.0038595 | 0.0038595 | 0.0 | 0.32 Comm | 0.048718 | 0.048718 | 0.048718 | 0.0 | 4.06 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.06 Other | | 0.09501 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064430 -453.42225 -453.42225 100.01709 -149.61238 263.28142 186.38224 -453.42225 0 1064500 -453.42248 -453.42248 5.5523828 5.3598785 4.4205676 6.8767022 -453.42248 0 1064600 -453.42249 -453.42249 -1.8878145 -1.9335146 -1.2615788 -2.46835 -453.42249 0 1064700 -453.42249 -453.42249 1.807517 1.4235437 1.8759763 2.123031 -453.42249 0 1064800 -453.42249 -453.42249 0.068426353 -0.034386844 0.11405806 0.12560784 -453.42249 0 1064900 -453.42249 -453.42249 0.0020935693 0.00068558748 0.0037046682 0.0018904523 -453.42249 0 1065000 -453.42249 -453.42249 7.1945308e-05 6.9086387e-05 7.8918282e-05 6.7831257e-05 -453.42249 0 1065100 -453.42249 -453.42249 -2.0819728e-06 -2.8269745e-06 -1.6732953e-06 -1.7456486e-06 -453.42249 0 1065200 -453.42249 -453.42249 -7.3446042e-08 -6.3035835e-08 -5.4803679e-08 -1.0249861e-07 -453.42249 0 1065222 -453.42249 -453.42249 3.7486056e-11 6.9558778e-09 5.3640262e-09 -1.2207446e-08 -453.42249 0 Loop time of 1.29597 on 1 procs for 792 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 = -453.422254093 -453.422491087 -453.422491087 Force two-norm initial, final = 0.381079 1.84732e-11 Force max component initial, final = 0.279458 1.29569e-11 Final line search alpha, max atom move = 1 1.29569e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 82.26 Neigh | 0.050185 | 0.050185 | 0.050185 | 0.0 | 3.87 Comm | 0.050223 | 0.050223 | 0.050223 | 0.0 | 3.88 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.015048 | 0.015048 | 0.015048 | 0.0 | 1.16 Other | | 0.1143 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065222 -453.39299 -453.39299 195.37414 -58.153827 289.77006 354.5062 -453.39299 0 1065300 -453.39365 -453.39365 20.037665 35.84199 4.2822336 19.988773 -453.39365 0 1065400 -453.39367 -453.39367 -3.2819229 -8.4418686 -3.8821328 2.4782326 -453.39367 0 1065500 -453.39367 -453.39367 2.1308009 2.4700603 1.8052253 2.1171169 -453.39367 0 1065600 -453.39367 -453.39367 -0.92546166 -2.0479785 -0.055283705 -0.67312283 -453.39367 0 1065700 -453.39367 -453.39367 0.042071106 -0.032024452 0.20376752 -0.045529754 -453.39367 0 1065752 -453.39367 -453.39367 0.018883146 -0.022262774 0.0070986402 0.071813572 -453.39367 0 Loop time of 0.952113 on 1 procs for 530 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.392987133 -453.393674916 -453.393674916 Force two-norm initial, final = 0.499581 9.41806e-05 Force max component initial, final = 0.376305 7.62235e-05 Final line search alpha, max atom move = 1 7.62235e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66887 | 0.66887 | 0.66887 | 0.0 | 70.25 Neigh | 0.1313 | 0.1313 | 0.1313 | 0.0 | 13.79 Comm | 0.058928 | 0.058928 | 0.058928 | 0.0 | 6.19 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.06 Other | | 0.09239 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 192 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065752 -453.35621 -453.35621 258.19804 22.08799 290.203 462.30314 -453.35621 0 1065800 -453.35726 -453.35726 10.21518 20.304491 2.6863076 7.6547428 -453.35726 0 1065900 -453.35729 -453.35729 -28.445241 -28.187862 -27.73469 -29.413172 -453.35729 0 1066000 -453.3573 -453.3573 4.2340803 10.640873 -0.90756314 2.9689311 -453.3573 0 1066100 -453.3573 -453.3573 -0.46626452 0.026717338 -0.47182272 -0.95368818 -453.3573 0 1066200 -453.3573 -453.3573 -0.54332869 0.063391119 -0.73572235 -0.95765484 -453.3573 0 1066287 -453.3573 -453.3573 -0.073245511 0.038776335 -0.14368649 -0.11482638 -453.3573 0 Loop time of 0.962909 on 1 procs for 535 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 = -453.356206302 -453.357302774 -453.357302774 Force two-norm initial, final = 0.593184 0.000201618 Force max component initial, final = 0.490775 0.000152545 Final line search alpha, max atom move = 1 0.000152545 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65613 | 0.65613 | 0.65613 | 0.0 | 68.14 Neigh | 0.10355 | 0.10355 | 0.10355 | 0.0 | 10.75 Comm | 0.042215 | 0.042215 | 0.042215 | 0.0 | 4.38 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.06 Other | | 0.1603 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 188 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066287 -453.31618 -453.31618 262.04595 79.216515 248.13731 458.78401 -453.31618 0 1066300 -453.31712 -453.31712 119.07047 90.014947 93.52629 173.67018 -453.31712 0 1066400 -453.31741 -453.31741 8.5123597 11.107196 5.6786686 8.7512143 -453.31741 0 1066500 -453.31742 -453.31742 -2.291904 -1.6784849 -2.4087889 -2.7884383 -453.31742 0 1066600 -453.31742 -453.31742 0.70419332 0.82808968 0.034521764 1.2499685 -453.31742 0 1066700 -453.31742 -453.31742 0.8160142 0.90190174 0.72313205 0.82300881 -453.31742 0 1066800 -453.31742 -453.31742 0.0027833771 0.0020908496 0.0013035266 0.004955755 -453.31742 0 1066900 -453.31742 -453.31742 0.00011083704 0.00034694761 -7.8059098e-05 6.3622612e-05 -453.31742 0 1067000 -453.31742 -453.31742 4.1517505e-08 1.7054892e-07 1.2150618e-08 -5.8147024e-08 -453.31742 0 1067100 -453.31742 -453.31742 -1.3195363e-07 -9.3251689e-08 -1.1539278e-07 -1.8721642e-07 -453.31742 0 1067188 -453.31742 -453.31742 -4.4144611e-08 -3.0987501e-08 -9.8337878e-09 -9.1612545e-08 -453.31742 0 Loop time of 1.24586 on 1 procs for 901 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 = -453.31617887 -453.317420526 -453.317420526 Force two-norm initial, final = 0.574795 1.03544e-10 Force max component initial, final = 0.487098 9.72568e-11 Final line search alpha, max atom move = 1 9.72568e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9617 | 0.9617 | 0.9617 | 0.0 | 77.19 Neigh | 0.072843 | 0.072843 | 0.072843 | 0.0 | 5.85 Comm | 0.043318 | 0.043318 | 0.043318 | 0.0 | 3.48 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.08 Other | | 0.1668 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 168 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067188 -453.2756 -453.2756 446.67007 204.33887 325.91172 809.75964 -453.2756 0 1067200 -453.27699 -453.27699 25.639734 137.2637 -225.62651 165.28202 -453.27699 0 1067300 -453.27727 -453.27727 8.0651856 2.8351632 2.5445004 18.815893 -453.27727 0 1067400 -453.27728 -453.27728 2.1498083 2.5901104 2.6033762 1.2559384 -453.27728 0 1067500 -453.27729 -453.27729 2.0083668 0.86194637 0.62083953 4.5423144 -453.27729 0 1067600 -453.27729 -453.27729 -1.1013811 -2.218865 -1.9398403 0.85456177 -453.27729 0 1067700 -453.27729 -453.27729 -0.32157572 -0.12049311 -0.28761823 -0.55661582 -453.27729 0 1067800 -453.27729 -453.27729 0.69440334 1.9635206 -0.041959624 0.16164908 -453.27729 0 1067900 -453.27729 -453.27729 0.029003378 0.0048707794 0.0033395421 0.078799812 -453.27729 0 1068000 -453.27729 -453.27729 0.017738085 -0.0010718401 0.031390438 0.022895658 -453.27729 0 1068100 -453.27729 -453.27729 0.0084307189 0.0088659335 0.0067102795 0.0097159437 -453.27729 0 1068124 -453.27729 -453.27729 0.018260501 0.017466592 0.016041937 0.021272974 -453.27729 0 Loop time of 1.78642 on 1 procs for 936 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 = -453.275597364 -453.27729028 -453.27729028 Force two-norm initial, final = 0.965864 4.25707e-05 Force max component initial, final = 0.859849 2.25876e-05 Final line search alpha, max atom move = 1 2.25876e-05 Iterations, force evaluations = 936 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2314 | 1.2314 | 1.2314 | 0.0 | 68.93 Neigh | 0.24889 | 0.24889 | 0.24889 | 0.0 | 13.93 Comm | 0.10405 | 0.10405 | 0.10405 | 0.0 | 5.82 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.05 Other | | 0.2009 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 274 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068124 -453.2422 -453.2422 634.06565 817.48537 293.25483 791.45675 -453.2422 0 1068200 -453.24544 -453.24544 -41.968732 -62.41016 -61.224072 -2.2719637 -453.24544 0 1068300 -453.24551 -453.24551 -3.3773085 -1.7261625 -3.8510849 -4.5546782 -453.24551 0 1068400 -453.24553 -453.24553 -7.5321136 0.05679472 -0.25930962 -22.393826 -453.24553 0 1068500 -453.24554 -453.24554 -0.40620074 -2.1905902 -2.1779569 3.149945 -453.24554 0 1068600 -453.24554 -453.24554 1.0697284 -1.3074293 -1.2112278 5.7278422 -453.24554 0 1068700 -453.24554 -453.24554 0.25275121 -0.046605567 0.35976598 0.44509322 -453.24554 0 1068800 -453.24554 -453.24554 -0.12519533 0.5211028 -0.65022144 -0.24646734 -453.24554 0 1068900 -453.24554 -453.24554 -0.039360431 -0.036909043 -0.017744364 -0.063427887 -453.24554 0 1069000 -453.24554 -453.24554 0.0017856257 -0.01349069 -0.0062089605 0.025056527 -453.24554 0 1069009 -453.24554 -453.24554 -0.0051669665 -0.019783045 -0.0026609986 0.0069431442 -453.24554 0 Loop time of 1.81895 on 1 procs for 885 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 = -453.242200418 -453.245543312 -453.245543312 Force two-norm initial, final = 1.26034 3.20067e-05 Force max component initial, final = 0.868174 2.10049e-05 Final line search alpha, max atom move = 1 2.10049e-05 Iterations, force evaluations = 885 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1651 | 1.1651 | 1.1651 | 0.0 | 64.05 Neigh | 0.34333 | 0.34333 | 0.34333 | 0.0 | 18.88 Comm | 0.11208 | 0.11208 | 0.11208 | 0.0 | 6.16 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.05 Other | | 0.1973 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 414 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069009 -453.23052 -453.23052 281.16272 273.9057 133.3554 436.22705 -453.23052 0 1069100 -453.23159 -453.23159 38.019739 29.759016 37.376256 46.923944 -453.23159 0 1069200 -453.23164 -453.23164 -3.3200923 -3.7788428 -0.3835783 -5.7978557 -453.23164 0 1069300 -453.23165 -453.23165 -0.80964793 0.16636859 -0.95293997 -1.6423724 -453.23165 0 1069400 -453.23166 -453.23166 1.7413501 1.785297 1.6930879 1.7456655 -453.23166 0 1069500 -453.23166 -453.23166 0.024288503 0.25943071 0.22470656 -0.41127176 -453.23166 0 1069600 -453.23166 -453.23166 -0.69615601 -1.5478378 -0.045247846 -0.49538239 -453.23166 0 1069700 -453.23166 -453.23166 -0.012445107 -0.0061135274 -0.020115694 -0.011106101 -453.23166 0 1069711 -453.23166 -453.23166 0.00074473213 0.0010522078 0.00053359995 0.00064838864 -453.23166 0 Loop time of 1.42199 on 1 procs for 702 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 = -453.23051577 -453.231658042 -453.231658042 Force two-norm initial, final = 0.572338 1.53875e-06 Force max component initial, final = 0.463429 1.11793e-06 Final line search alpha, max atom move = 1 1.11793e-06 Iterations, force evaluations = 702 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9617 | 0.9617 | 0.9617 | 0.0 | 67.63 Neigh | 0.30063 | 0.30063 | 0.30063 | 0.0 | 21.14 Comm | 0.048454 | 0.048454 | 0.048454 | 0.0 | 3.41 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.05 Other | | 0.1103 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 351 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069711 -453.21304 -453.21304 -10.234173 -30.694301 -34.542686 34.534467 -453.21304 0 1069800 -453.21308 -453.21308 -3.7246493 -3.5708746 -3.8112592 -3.7918141 -453.21308 0 1069900 -453.21308 -453.21308 0.2350958 2.0561669 2.5238089 -3.8746884 -453.21308 0 1070000 -453.21308 -453.21308 -4.1133962 -1.8105537 -3.0986886 -7.4309464 -453.21308 0 1070100 -453.21308 -453.21308 2.9483115 2.636216 4.3274622 1.8812563 -453.21308 0 1070200 -453.21308 -453.21308 0.060468862 0.14038561 -0.017950581 0.058971559 -453.21308 0 1070300 -453.21308 -453.21308 0.0034045295 0.0021238438 0.0058463482 0.0022433964 -453.21308 0 1070400 -453.21308 -453.21308 0.0045066761 -0.0031418181 0.008650787 0.0080110594 -453.21308 0 1070414 -453.21308 -453.21308 9.5666811e-05 -0.0010939528 0.00097850086 0.00040245237 -453.21308 0 Loop time of 1.18352 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 = -453.213035286 -453.213084446 -453.213084446 Force two-norm initial, final = 0.0631986 2.04445e-06 Force max component initial, final = 0.0367028 1.16239e-06 Final line search alpha, max atom move = 1 1.16239e-06 Iterations, force evaluations = 703 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93739 | 0.93739 | 0.93739 | 0.0 | 79.20 Neigh | 0.075543 | 0.075543 | 0.075543 | 0.0 | 6.38 Comm | 0.050456 | 0.050456 | 0.050456 | 0.0 | 4.26 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.06 Other | | 0.1193 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 95 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 : 1070414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070414 -453.19049 -453.19049 124.71952 104.43209 9.0087397 260.71773 -453.19049 0 1070500 -453.19091 -453.19091 -137.51426 -127.77181 -104.87403 -179.89694 -453.19091 0 1070600 -453.19094 -453.19094 -13.574892 -13.956814 -12.804219 -13.963642 -453.19094 0 1070700 -453.19094 -453.19094 10.868492 15.349298 7.6417914 9.6143873 -453.19094 0 1070800 -453.19095 -453.19095 3.2759438 4.6220291 4.6639798 0.54182234 -453.19095 0 1070900 -453.19095 -453.19095 2.7043604 1.9463222 3.3402418 2.8265173 -453.19095 0 1071000 -453.19095 -453.19095 2.6021267 1.6927705 1.8835023 4.2301074 -453.19095 0 1071100 -453.19095 -453.19095 2.0955975 2.385496 2.2681656 1.6331309 -453.19095 0 1071200 -453.19095 -453.19095 -0.21807995 0.13667131 0.052008773 -0.84291992 -453.19095 0 1071300 -453.19096 -453.19096 0.00080375476 -0.015519442 -0.01368035 0.031611056 -453.19096 0 1071400 -453.19096 -453.19096 0.0020158239 -0.00313923 -0.0026932979 0.01188 -453.19096 0 1071500 -453.19096 -453.19096 -0.00020729656 -0.00073564032 -0.0002719649 0.00038571553 -453.19096 0 1071557 -453.19096 -453.19096 1.1291393e-06 6.6385229e-07 -2.312767e-06 5.0363327e-06 -453.19096 0 Loop time of 2.1315 on 1 procs for 1143 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 = -453.190488097 -453.190955131 -453.190955131 Force two-norm initial, final = 0.307302 1.45269e-08 Force max component initial, final = 0.277022 5.35146e-09 Final line search alpha, max atom move = 1 5.35146e-09 Iterations, force evaluations = 1143 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5783 | 1.5783 | 1.5783 | 0.0 | 74.04 Neigh | 0.34274 | 0.34274 | 0.34274 | 0.0 | 16.08 Comm | 0.039171 | 0.039171 | 0.039171 | 0.0 | 1.84 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.06 Other | | 0.1699 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 359 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071557 -453.16715 -453.16715 -387.60949 -869.68155 -156.82015 -136.32676 -453.16715 0 1071600 -453.16803 -453.16803 -11.943074 8.0373314 -34.486765 -9.379789 -453.16803 0 1071700 -453.16807 -453.16807 -3.9907213 -4.3805317 -4.3094559 -3.2821763 -453.16807 0 1071800 -453.16808 -453.16808 -0.76368893 -1.0468462 -0.52272465 -0.7214959 -453.16808 0 1071900 -453.16809 -453.16809 -2.447631 -13.227423 9.0758038 -3.1912736 -453.16809 0 1072000 -453.16809 -453.16809 -0.21567716 -0.13504986 -0.23686984 -0.27511176 -453.16809 0 1072100 -453.16809 -453.16809 0.00014423919 0.00046149312 0.0011660967 -0.0011948722 -453.16809 0 1072200 -453.16809 -453.16809 0.00041488584 0.0037930056 -0.0010168742 -0.0015314739 -453.16809 0 1072300 -453.16809 -453.16809 0.00022330282 0.00022785721 0.00022168165 0.00022036961 -453.16809 0 1072400 -453.16809 -453.16809 1.4029993e-07 -1.9398411e-07 -4.7738133e-07 1.0922652e-06 -453.16809 0 1072431 -453.16809 -453.16809 -2.3662048e-07 -2.5162098e-07 -1.5893247e-07 -2.9930798e-07 -453.16809 0 Loop time of 1.43045 on 1 procs for 874 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.16715385 -453.168089109 -453.168089109 Force two-norm initial, final = 0.955279 4.60569e-10 Force max component initial, final = 0.924052 3.17913e-10 Final line search alpha, max atom move = 1 3.17913e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.128 | 1.128 | 1.128 | 0.0 | 78.86 Neigh | 0.12776 | 0.12776 | 0.12776 | 0.0 | 8.93 Comm | 0.041052 | 0.041052 | 0.041052 | 0.0 | 2.87 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.06 Other | | 0.1325 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 182 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072431 -453.16405 -453.16405 -465.7365 -657.30677 -294.26254 -445.64018 -453.16405 0 1072500 -453.16556 -453.16556 -15.188191 -11.889485 10.624502 -44.299591 -453.16556 0 1072600 -453.16565 -453.16565 -13.910036 -13.865369 -13.613872 -14.250866 -453.16565 0 1072700 -453.16568 -453.16568 -3.2261293 -4.9339198 -6.1331693 1.3887013 -453.16568 0 1072800 -453.16569 -453.16569 -8.9815853 -9.3251866 -9.1142725 -8.5052967 -453.16569 0 1072900 -453.16569 -453.16569 -0.067738768 0.16148271 -0.048796999 -0.31590201 -453.16569 0 1073000 -453.16569 -453.16569 0.010329452 0.051507277 0.012131292 -0.032650215 -453.16569 0 1073100 -453.16569 -453.16569 0.16905595 0.16627403 0.27360214 0.067291678 -453.16569 0 1073200 -453.16569 -453.16569 0.16901826 0.095829856 0.22058273 0.1906422 -453.16569 0 1073300 -453.16569 -453.16569 0.022551939 0.060381316 0.017220679 -0.0099461772 -453.16569 0 1073400 -453.16569 -453.16569 -0.017395616 -0.016919035 -0.017781688 -0.017486126 -453.16569 0 1073500 -453.16569 -453.16569 0.0012179097 -0.00039657026 -0.0069568394 0.011007139 -453.16569 0 1073548 -453.16569 -453.16569 0.00069831659 0.00070169586 0.00071207919 0.0006811747 -453.16569 0 Loop time of 2.03846 on 1 procs for 1117 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 = -453.16405495 -453.16568765 -453.16568765 Force two-norm initial, final = 0.908829 1.52206e-06 Force max component initial, final = 0.698238 7.56064e-07 Final line search alpha, max atom move = 1 7.56064e-07 Iterations, force evaluations = 1117 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4711 | 1.4711 | 1.4711 | 0.0 | 72.17 Neigh | 0.25717 | 0.25717 | 0.25717 | 0.0 | 12.62 Comm | 0.093277 | 0.093277 | 0.093277 | 0.0 | 4.58 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.06 Other | | 0.2154 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 268 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073548 -453.16749 -453.16749 -227.85818 -211.05346 -246.00746 -226.51362 -453.16749 0 1073600 -453.16797 -453.16797 3.5233639 -3.4604615 -2.4467243 16.477277 -453.16797 0 1073700 -453.16798 -453.16798 2.0654601 -12.781175 -10.281153 29.258709 -453.16798 0 1073800 -453.16799 -453.16799 0.35171295 -0.29889392 -0.19081495 1.5448477 -453.16799 0 1073900 -453.16799 -453.16799 -2.9453246 0.062729003 -0.096214174 -8.8024886 -453.16799 0 1074000 -453.16799 -453.16799 0.66654724 -0.15384424 2.1504895 0.0029964343 -453.16799 0 1074100 -453.16799 -453.16799 -0.077217129 0.0016037042 -0.060105038 -0.17315005 -453.16799 0 1074200 -453.16799 -453.16799 -0.031307946 -0.02673756 -0.062196975 -0.0049893016 -453.16799 0 1074300 -453.16799 -453.16799 -0.0025806389 0.0032721359 -0.0028862943 -0.0081277585 -453.16799 0 1074389 -453.16799 -453.16799 -0.00037118252 0.00047291622 -0.00096202685 -0.00062443693 -453.16799 0 Loop time of 1.18338 on 1 procs for 841 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 = -453.16748796 -453.167989535 -453.167989535 Force two-norm initial, final = 0.431488 1.32783e-06 Force max component initial, final = 0.261251 1.02157e-06 Final line search alpha, max atom move = 1 1.02157e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85585 | 0.85585 | 0.85585 | 0.0 | 72.32 Neigh | 0.19327 | 0.19327 | 0.19327 | 0.0 | 16.33 Comm | 0.044948 | 0.044948 | 0.044948 | 0.0 | 3.80 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.08 Other | | 0.08819 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 240 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074389 -453.16839 -453.16839 -147.64649 -124.6091 -231.339 -86.991374 -453.16839 0 1074400 -453.16877 -453.16877 -60.130748 -81.992338 -38.475547 -59.924359 -453.16877 0 1074500 -453.16884 -453.16884 -3.7561389 -3.1766534 -2.8503203 -5.2414431 -453.16884 0 1074600 -453.16885 -453.16885 -1.9016624 -5.145945 1.6439616 -2.2030037 -453.16885 0 1074700 -453.16885 -453.16885 0.081740838 -0.054282972 -0.13434201 0.43384749 -453.16885 0 1074800 -453.16885 -453.16885 0.89136321 1.7721361 -1.3554722 2.2574258 -453.16885 0 1074900 -453.16885 -453.16885 -1.2642349 -1.9186946 -1.5788314 -0.29517871 -453.16885 0 1075000 -453.16885 -453.16885 -0.10748324 -0.13226735 -0.049489775 -0.1406926 -453.16885 0 1075100 -453.16885 -453.16885 -0.0093496123 -0.025570802 -0.040376979 0.037898944 -453.16885 0 1075200 -453.16885 -453.16885 -0.025965667 -0.049208022 -0.026368488 -0.0023204917 -453.16885 0 1075271 -453.16885 -453.16885 0.028858941 0.038065375 0.029850076 0.018661371 -453.16885 0 Loop time of 1.48484 on 1 procs for 882 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 = -453.168388417 -453.168848106 -453.168848106 Force two-norm initial, final = 0.307528 7.62516e-05 Force max component initial, final = 0.24565 4.04129e-05 Final line search alpha, max atom move = 1 4.04129e-05 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1373 | 1.1373 | 1.1373 | 0.0 | 76.59 Neigh | 0.08746 | 0.08746 | 0.08746 | 0.0 | 5.89 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 7.07 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.07 Other | | 0.1541 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075271 -453.16687 -453.16687 -148.97838 -39.239158 -291.79409 -115.90188 -453.16687 0 1075300 -453.16732 -453.16732 -16.969261 -24.801841 -38.101573 11.995631 -453.16732 0 1075400 -453.16739 -453.16739 -18.00899 -16.617641 -15.812632 -21.596698 -453.16739 0 1075500 -453.16742 -453.16742 -0.68735603 5.1864644 -8.9982209 1.7496884 -453.16742 0 1075600 -453.16743 -453.16743 -5.4424329 -5.1702011 -4.3261283 -6.8309693 -453.16743 0 1075700 -453.16743 -453.16743 -2.3220335 -2.8647999 -1.43143 -2.6698705 -453.16743 0 1075800 -453.16743 -453.16743 0.75630167 0.72649069 1.1636116 0.37880271 -453.16743 0 1075900 -453.16743 -453.16743 -1.680937 0.66740471 -5.0241254 -0.6860904 -453.16743 0 1076000 -453.16744 -453.16744 -1.7418529 1.568904 -5.5608719 -1.2335907 -453.16744 0 1076100 -453.16744 -453.16744 -1.6836579 -0.43190026 -3.7270394 -0.89203399 -453.16744 0 1076200 -453.16744 -453.16744 0.040473247 0.047220874 -0.012743399 0.086942266 -453.16744 0 1076300 -453.16744 -453.16744 0.022299565 0.024928114 0.0067582311 0.035212352 -453.16744 0 1076400 -453.16744 -453.16744 -0.0043444548 -0.010685997 0.002585081 -0.004932448 -453.16744 0 1076500 -453.16744 -453.16744 -0.00043809545 -0.00058297913 -0.0006006248 -0.00013068243 -453.16744 0 1076600 -453.16744 -453.16744 -0.00017779952 -0.00053795774 7.9570287e-05 -7.5011097e-05 -453.16744 0 1076700 -453.16744 -453.16744 -2.2806749e-06 -1.3513862e-05 -7.9825021e-06 1.4654339e-05 -453.16744 0 1076800 -453.16744 -453.16744 1.8853379e-08 7.8386711e-08 -1.57443e-07 1.3561643e-07 -453.16744 0 1076900 -453.16744 -453.16744 1.0186723e-08 -1.1788235e-08 4.3026523e-08 -6.7811883e-10 -453.16744 0 1077000 -453.16744 -453.16744 5.4498281e-08 6.7250063e-10 1.1877602e-07 4.4046322e-08 -453.16744 0 1077042 -453.16744 -453.16744 1.2962613e-08 1.3658951e-08 1.3931668e-08 1.129722e-08 -453.16744 0 Loop time of 3.10394 on 1 procs for 1771 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 = -453.166873584 -453.167439592 -453.167439592 Force two-norm initial, final = 0.345967 2.4884e-11 Force max component initial, final = 0.309806 1.47913e-11 Final line search alpha, max atom move = 1 1.47913e-11 Iterations, force evaluations = 1771 3542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3801 | 2.3801 | 2.3801 | 0.0 | 76.68 Neigh | 0.26325 | 0.26325 | 0.26325 | 0.0 | 8.48 Comm | 0.11371 | 0.11371 | 0.11371 | 0.0 | 3.66 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.01 Modify | 0.0019069 | 0.0019069 | 0.0019069 | 0.0 | 0.06 Other | | 0.3446 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 261 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077042 -453.15774 -453.15774 -82.764977 44.144943 -272.18165 -20.258223 -453.15774 0 1077100 -453.15799 -453.15799 2.8138372 3.7218409 4.6193739 0.10029695 -453.15799 0 1077200 -453.1585 -453.1585 -52.681502 -24.999133 -20.976127 -112.06925 -453.1585 0 1077300 -453.15877 -453.15877 4.5251701 9.1650086 10.06395 -5.6534485 -453.15877 0 1077400 -453.15885 -453.15885 -8.9081256 -3.8922844 -3.3222216 -19.509871 -453.15885 0 1077500 -453.15982 -453.15982 15.649965 1.4568079 5.8507849 39.642303 -453.15982 0 1077600 -453.16 -453.16 -4.7921247 -10.530966 -9.32776 5.4823522 -453.16 0 1077700 -453.16017 -453.16017 -0.67437693 -7.7742639 -6.4826043 12.233737 -453.16017 0 1077800 -453.16019 -453.16019 -5.0730915 -1.7113558 -2.3941728 -11.113746 -453.16019 0 1077900 -453.16024 -453.16024 -1.6262165 4.2421456 6.0000414 -15.120836 -453.16024 0 1078000 -453.16024 -453.16024 -3.2158878 -4.6709559 -0.56827513 -4.4084323 -453.16024 0 1078100 -453.16024 -453.16024 -0.68017399 -0.064099454 -0.18980082 -1.7866217 -453.16024 0 1078200 -453.16024 -453.16024 0.20821709 0.3651739 0.17620453 0.083272839 -453.16024 0 1078300 -453.16024 -453.16024 0.096502463 0.020967838 0.12055794 0.14798161 -453.16024 0 1078400 -453.16024 -453.16024 0.0040393353 0.0096412419 -0.0011835528 0.0036603168 -453.16024 0 1078500 -453.16024 -453.16024 0.0004202274 -0.0075886426 0.0054439643 0.0034053605 -453.16024 0 1078600 -453.16024 -453.16024 9.2165619e-05 0.00010437093 9.104695e-05 8.1078976e-05 -453.16024 0 1078700 -453.16024 -453.16024 4.3341424e-07 -1.6910993e-06 1.4383605e-06 1.5529816e-06 -453.16024 0 1078727 -453.16024 -453.16024 -7.2088337e-07 1.3691521e-06 -3.4178171e-06 -1.1398505e-07 -453.16024 0 Loop time of 3.63405 on 1 procs for 1685 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 = -453.157736337 -453.160239657 -453.160239657 Force two-norm initial, final = 0.299516 3.95837e-09 Force max component initial, final = 0.288934 3.63035e-09 Final line search alpha, max atom move = 1 3.63035e-09 Iterations, force evaluations = 1685 3398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4157 | 2.4157 | 2.4157 | 0.0 | 66.47 Neigh | 0.77725 | 0.77725 | 0.77725 | 0.0 | 21.39 Comm | 0.13186 | 0.13186 | 0.13186 | 0.0 | 3.63 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.01 Modify | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 0.05 Other | | 0.307 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 1052 Dangerous builds = 842 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078727 -453.1566 -453.1566 284.19693 264.13723 -89.103208 677.55678 -453.1566 0 1078800 -453.15899 -453.15899 6.0809381 -22.54842 -40.618118 81.409353 -453.15899 0 1078900 -453.15989 -453.15989 -7.5880861 -5.1922085 -3.0425792 -14.529471 -453.15989 0 1079000 -453.15992 -453.15992 1.9348153 3.1304088 3.7841193 -1.1100823 -453.15992 0 1079100 -453.15993 -453.15993 3.1887789 4.7430346 7.0096106 -2.1863085 -453.15993 0 1079200 -453.15994 -453.15994 -5.9996266 -4.076122 -2.817584 -11.105174 -453.15994 0 1079300 -453.15994 -453.15994 2.3272107 4.3776979 3.1886887 -0.58475464 -453.15994 0 1079400 -453.15994 -453.15994 0.064687878 0.072469618 0.14015287 -0.018558855 -453.15994 0 1079500 -453.15994 -453.15994 0.10498586 0.29057223 -0.011428538 0.035813875 -453.15994 0 1079596 -453.15994 -453.15994 0.036822796 0.040481417 0.0040742826 0.065912689 -453.15994 0 Loop time of 1.75111 on 1 procs for 869 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 = -453.156603746 -453.159940982 -453.159940982 Force two-norm initial, final = 0.782552 8.69113e-05 Force max component initial, final = 0.719424 6.99532e-05 Final line search alpha, max atom move = 1 6.99532e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0985 | 1.0985 | 1.0985 | 0.0 | 62.73 Neigh | 0.4718 | 0.4718 | 0.4718 | 0.0 | 26.94 Comm | 0.049308 | 0.049308 | 0.049308 | 0.0 | 2.82 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.05 Other | | 0.1304 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15531 ave 15531 max 15531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15531 Ave neighs/atom = 133.888 Neighbor list builds = 508 Dangerous builds = 403 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079596 -453.15687 -453.15687 -357.18925 -34.970536 -206.40731 -830.1899 -453.15687 0 1079600 -453.1571 -453.1571 -84.255181 -48.338464 55.242053 -259.66913 -453.1571 0 1079700 -453.16224 -453.16224 1.062942 36.616203 73.529864 -106.95724 -453.16224 0 1079800 -453.16267 -453.16267 103.10021 66.394953 72.12206 170.78361 -453.16267 0 1079900 -453.16286 -453.16286 -62.087532 -37.128782 -36.126783 -113.00703 -453.16286 0 1080000 -453.16289 -453.16289 15.281493 19.353144 19.235197 7.2561368 -453.16289 0 1080100 -453.16296 -453.16296 2.0445285 -1.3477741 -1.6573153 9.1386749 -453.16296 0 1080200 -453.16297 -453.16297 2.7965448 -0.8161462 -1.1757804 10.381561 -453.16297 0 1080300 -453.16298 -453.16298 -7.3848485 -7.6015257 -7.2315121 -7.3215076 -453.16298 0 1080400 -453.163 -453.163 0.14370463 -0.056996603 -0.60907277 1.0971833 -453.163 0 1080500 -453.163 -453.163 -0.053358907 -0.038444413 -0.10295812 -0.018674186 -453.163 0 1080600 -453.163 -453.163 0.20974931 0.10003837 0.59751894 -0.068309365 -453.163 0 1080621 -453.163 -453.163 0.033831201 0.042223731 0.012910951 0.04635892 -453.163 0 Loop time of 1.61241 on 1 procs for 1025 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 = -453.156867529 -453.162998014 -453.162998014 Force two-norm initial, final = 0.914256 8.47829e-05 Force max component initial, final = 0.881776 4.92709e-05 Final line search alpha, max atom move = 1 4.92709e-05 Iterations, force evaluations = 1025 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87892 | 0.87892 | 0.87892 | 0.0 | 54.51 Neigh | 0.55309 | 0.55309 | 0.55309 | 0.0 | 34.30 Comm | 0.076477 | 0.076477 | 0.076477 | 0.0 | 4.74 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.06 Other | | 0.1027 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 910 Dangerous builds = 739 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080621 -453.16106 -453.16106 104.10833 344.53648 -115.57132 83.359832 -453.16106 0 1080700 -453.16213 -453.16213 -29.116512 -19.058104 -22.456478 -45.834955 -453.16213 0 1080800 -453.16225 -453.16225 -120.55256 -107.68417 -92.292207 -161.68131 -453.16225 0 1080900 -453.1623 -453.1623 -5.4094601 -5.0837554 14.535004 -25.679629 -453.1623 0 1081000 -453.16233 -453.16233 3.6790495 6.0630304 7.5093919 -2.5352739 -453.16233 0 1081100 -453.16235 -453.16235 15.276375 55.020982 23.028606 -32.220462 -453.16235 0 1081200 -453.16238 -453.16238 -7.2138969 -8.5987283 -9.5042371 -3.5387252 -453.16238 0 1081300 -453.1624 -453.1624 -0.45237442 -1.1646002 -1.6036929 1.4111698 -453.1624 0 1081400 -453.16241 -453.16241 -0.93367727 -2.9401569 -4.1512058 4.2903309 -453.16241 0 1081500 -453.16241 -453.16241 19.085059 21.371938 21.363065 14.520175 -453.16241 0 1081600 -453.16241 -453.16241 2.6574923 1.0530029 0.045759333 6.8737145 -453.16241 0 1081700 -453.16241 -453.16241 1.2737218 3.4708316 6.5814276 -6.2310937 -453.16241 0 1081800 -453.16242 -453.16242 -0.066913288 -0.092826255 -0.025383652 -0.082529956 -453.16242 0 1081900 -453.16242 -453.16242 -0.0030526247 -0.0035594213 0.0075967262 -0.013195179 -453.16242 0 1082000 -453.16242 -453.16242 -0.0048574049 -0.020560436 0.0095118463 -0.0035236245 -453.16242 0 1082100 -453.16242 -453.16242 8.6537598e-06 -0.00031189057 0.00026477034 7.3081505e-05 -453.16242 0 1082200 -453.16242 -453.16242 1.389822e-06 2.9340945e-05 -3.0937354e-05 5.7658748e-06 -453.16242 0 1082300 -453.16242 -453.16242 -2.010378e-05 -2.5789535e-05 -1.9248302e-05 -1.5273502e-05 -453.16242 0 1082400 -453.16242 -453.16242 -5.406912e-08 -7.1318535e-09 7.2827785e-09 -1.6235829e-07 -453.16242 0 1082500 -453.16242 -453.16242 -1.2357742e-08 6.1845617e-09 -1.6331781e-08 -2.6926007e-08 -453.16242 0 1082538 -453.16242 -453.16242 1.1663793e-07 9.7456283e-08 1.3437182e-07 1.180857e-07 -453.16242 0 Loop time of 2.91974 on 1 procs for 1917 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 = -453.161057922 -453.162415081 -453.162415081 Force two-norm initial, final = 0.405006 2.16533e-10 Force max component initial, final = 0.365778 1.42691e-10 Final line search alpha, max atom move = 1 1.42691e-10 Iterations, force evaluations = 1917 3902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0448 | 2.0448 | 2.0448 | 0.0 | 70.04 Neigh | 0.57978 | 0.57978 | 0.57978 | 0.0 | 19.86 Comm | 0.096019 | 0.096019 | 0.096019 | 0.0 | 3.29 Output | 0.011387 | 0.011387 | 0.011387 | 0.0 | 0.39 Modify | 0.0019357 | 0.0019357 | 0.0019357 | 0.0 | 0.07 Other | | 0.1858 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 791 Dangerous builds = 613 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082538 -453.14061 -453.14061 121.96493 270.27982 -2.2040726 97.819038 -453.14061 0 1082600 -453.14222 -453.14222 4.7153714 -1.7638419 -3.9118338 19.82179 -453.14222 0 1082700 -453.14234 -453.14234 -23.885594 7.8707242 -36.712002 -42.815503 -453.14234 0 1082800 -453.1424 -453.1424 6.0924367 11.317064 -21.172768 28.133013 -453.1424 0 1082900 -453.14246 -453.14246 8.3939326 6.7564245 6.7968339 11.628539 -453.14246 0 1083000 -453.14247 -453.14247 -26.800139 -35.328261 -18.724953 -26.347203 -453.14247 0 1083100 -453.14249 -453.14249 -3.4010325 -0.79735307 1.6195134 -11.025258 -453.14249 0 1083200 -453.1425 -453.1425 0.88560591 2.9656865 2.8596183 -3.1684871 -453.1425 0 1083300 -453.14251 -453.14251 3.1971828 3.247232 3.2379882 3.1063282 -453.14251 0 1083400 -453.14251 -453.14251 5.7256832 4.802516 4.2338165 8.1407172 -453.14251 0 1083500 -453.14251 -453.14251 -3.2595718 0.34763109 0.18997363 -10.31632 -453.14251 0 1083600 -453.14251 -453.14251 -0.2668372 0.073065042 0.055319705 -0.92889636 -453.14251 0 1083700 -453.14252 -453.14252 -0.77010645 -2.9692671 -2.9722712 3.631219 -453.14252 0 1083800 -453.14252 -453.14252 -0.013501887 -0.71196802 -0.11953377 0.79099613 -453.14252 0 1083900 -453.14252 -453.14252 0.93759529 0.74399737 0.83374476 1.2350437 -453.14252 0 1084000 -453.14252 -453.14252 0.085361086 0.36690625 -0.55205305 0.44123006 -453.14252 0 1084100 -453.14252 -453.14252 0.0012375405 0.0088452338 0.071699291 -0.076831904 -453.14252 0 1084200 -453.14252 -453.14252 -0.00051618287 0.0077815393 -0.0041643326 -0.0051657553 -453.14252 0 1084300 -453.14252 -453.14252 0.0011510053 0.0017099958 0.00056561639 0.0011774037 -453.14252 0 1084400 -453.14252 -453.14252 3.4669257e-07 -3.9658618e-06 -4.668217e-06 9.6741564e-06 -453.14252 0 1084500 -453.14252 -453.14252 4.1321625e-09 3.4595523e-08 -1.5842363e-09 -2.0614799e-08 -453.14252 0 1084600 -453.14252 -453.14252 1.8051806e-08 -8.007309e-09 7.2475612e-09 5.4915167e-08 -453.14252 0 1084653 -453.14252 -453.14252 -4.866085e-09 -2.7300925e-09 -9.7469356e-09 -2.1212268e-09 -453.14252 0 Loop time of 3.38286 on 1 procs for 2115 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 = -453.140609693 -453.142519789 -453.142519789 Force two-norm initial, final = 0.332097 1.10986e-11 Force max component initial, final = 0.286942 1.035e-11 Final line search alpha, max atom move = 1 1.035e-11 Iterations, force evaluations = 2115 4271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.402 | 2.402 | 2.402 | 0.0 | 71.01 Neigh | 0.60568 | 0.60568 | 0.60568 | 0.0 | 17.90 Comm | 0.094969 | 0.094969 | 0.094969 | 0.0 | 2.81 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.01 Modify | 0.014302 | 0.014302 | 0.014302 | 0.0 | 0.42 Other | | 0.2655 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 820 Dangerous builds = 612 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084653 -453.09826 -453.09826 199.07214 340.57288 -18.637657 275.28119 -453.09826 0 1084700 -453.09998 -453.09998 -30.15865 10.198763 -60.197945 -40.476767 -453.09998 0 1084800 -453.10007 -453.10007 -5.1906948 -4.3046195 -2.0533679 -9.214097 -453.10007 0 1084900 -453.10007 -453.10007 -3.7470419 -3.435777 -3.2662042 -4.5391443 -453.10007 0 1085000 -453.10007 -453.10007 5.3060378 6.9190471 4.6239379 4.3751283 -453.10007 0 1085100 -453.10007 -453.10007 -0.15032048 -0.16621727 -0.72066069 0.43591652 -453.10007 0 1085200 -453.10007 -453.10007 -0.55704845 -0.9712224 -0.415236 -0.28468695 -453.10007 0 1085300 -453.10007 -453.10007 -0.098776471 -0.13714732 -0.087317943 -0.071864153 -453.10007 0 1085345 -453.10007 -453.10007 0.01523098 0.024532421 0.021319344 -0.00015882616 -453.10007 0 Loop time of 0.615603 on 1 procs for 692 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 = -453.098256797 -453.100073839 -453.100073839 Force two-norm initial, final = 0.498069 5.25886e-05 Force max component initial, final = 0.361626 2.60505e-05 Final line search alpha, max atom move = 1 2.60505e-05 Iterations, force evaluations = 692 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4499 | 0.4499 | 0.4499 | 0.0 | 73.08 Neigh | 0.085709 | 0.085709 | 0.085709 | 0.0 | 13.92 Comm | 0.023008 | 0.023008 | 0.023008 | 0.0 | 3.74 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.11 Other | | 0.05615 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 206 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085345 -453.03385 -453.03385 433.87475 309.11505 175.54844 816.96075 -453.03385 0 1085400 -453.03882 -453.03882 75.442836 24.558785 31.395867 170.37386 -453.03882 0 1085500 -453.03911 -453.03911 -33.252751 -21.778329 -24.495807 -53.484116 -453.03911 0 1085600 -453.03912 -453.03912 -3.092231 -2.8922532 -4.5762578 -1.808182 -453.03912 0 1085700 -453.03912 -453.03912 -0.49569044 -0.5347158 -0.60012392 -0.35223159 -453.03912 0 1085800 -453.03912 -453.03912 -1.7580591 -1.7312155 -1.6523797 -1.890582 -453.03912 0 1085900 -453.03912 -453.03912 0.024033015 0.0059465864 -0.014962125 0.081114582 -453.03912 0 1086000 -453.03912 -453.03912 0.00021507335 -0.001933935 0.00031186568 0.0022672894 -453.03912 0 1086100 -453.03912 -453.03912 9.2298851e-05 -0.00038460825 0.00082746593 -0.00016596112 -453.03912 0 1086200 -453.03912 -453.03912 1.1599292e-06 -1.5071395e-06 6.3105663e-07 4.3558705e-06 -453.03912 0 1086300 -453.03912 -453.03912 -2.1311594e-07 -8.0156577e-08 -3.0556995e-07 -2.5362131e-07 -453.03912 0 1086392 -453.03912 -453.03912 7.9134439e-09 6.0409779e-09 6.110463e-09 1.1588891e-08 -453.03912 0 Loop time of 1.17837 on 1 procs for 1047 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 = -453.033850032 -453.039124582 -453.039124582 Force two-norm initial, final = 0.978876 1.7076e-11 Force max component initial, final = 0.867588 1.23044e-11 Final line search alpha, max atom move = 1 1.23044e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92427 | 0.92427 | 0.92427 | 0.0 | 78.44 Neigh | 0.10703 | 0.10703 | 0.10703 | 0.0 | 9.08 Comm | 0.031775 | 0.031775 | 0.031775 | 0.0 | 2.70 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.09 Other | | 0.1141 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 290 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086392 -452.95782 -452.95782 407.50496 304.15504 179.83033 738.52952 -452.95782 0 1086400 -452.9613 -452.9613 -33.673014 12.169423 -33.691895 -79.496568 -452.9613 0 1086500 -452.9626 -452.9626 -1.0207044 -5.53024 -6.1815216 8.6496485 -452.9626 0 1086600 -452.96284 -452.96284 0.38871355 -1.8097323 -2.7306575 5.7065304 -452.96284 0 1086700 -452.96287 -452.96287 -5.5034245 -5.3218396 -5.6267811 -5.5616526 -452.96287 0 1086800 -452.96288 -452.96288 -5.0437615 -3.2223028 -2.5159996 -9.3929821 -452.96288 0 1086900 -452.96289 -452.96289 -2.7941749 -3.028261 -3.1135784 -2.2406851 -452.96289 0 1087000 -452.96289 -452.96289 6.2939273 11.500222 5.7387713 1.6427887 -452.96289 0 1087100 -452.9629 -452.9629 0.63821153 0.35518503 0.22388152 1.335568 -452.9629 0 1087200 -452.9629 -452.9629 -1.4652086 0.072381913 -3.8219698 -0.64603789 -452.9629 0 1087300 -452.96291 -452.96291 0.17794185 0.18607228 0.16534241 0.18241087 -452.96291 0 1087400 -452.96291 -452.96291 0.046740331 0.025546302 0.01347454 0.10120015 -452.96291 0 1087500 -452.96291 -452.96291 0.00011737862 0.00036492128 -0.0019813188 0.0019685334 -452.96291 0 1087539 -452.96291 -452.96291 -0.0073643991 -0.0058899198 -0.0072294572 -0.0089738203 -452.96291 0 Loop time of 1.49133 on 1 procs for 1147 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 = -452.957816311 -452.96290612 -452.96290612 Force two-norm initial, final = 0.910169 1.60479e-05 Force max component initial, final = 0.784519 9.53086e-06 Final line search alpha, max atom move = 1 9.53086e-06 Iterations, force evaluations = 1147 2309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97727 | 0.97727 | 0.97727 | 0.0 | 65.53 Neigh | 0.32302 | 0.32302 | 0.32302 | 0.0 | 21.66 Comm | 0.058183 | 0.058183 | 0.058183 | 0.0 | 3.90 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.02 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.08 Other | | 0.1314 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 642 Dangerous builds = 495 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087539 -452.87847 -452.87847 775.17044 628.0504 491.74505 1205.7159 -452.87847 0 1087600 -452.8853 -452.8853 -28.225534 -32.11117 -33.41923 -19.146204 -452.8853 0 1087700 -452.88561 -452.88561 4.8708152 5.6687447 7.1997058 1.7439952 -452.88561 0 1087800 -452.88563 -452.88563 0.91807628 -0.89527332 -1.3202821 4.9697842 -452.88563 0 1087900 -452.88563 -452.88563 -4.7572461 -4.6478179 -4.2300165 -5.3939041 -452.88563 0 1088000 -452.88563 -452.88563 4.0289148 4.7320428 3.1410175 4.2136841 -452.88563 0 1088100 -452.88564 -452.88564 0.054968693 1.4236835 0.15768212 -1.4164595 -452.88564 0 1088200 -452.88564 -452.88564 0.027870026 0.041131467 0.015947939 0.026530673 -452.88564 0 1088300 -452.88564 -452.88564 0.018660178 0.00031305434 0.032979231 0.022688249 -452.88564 0 1088400 -452.88564 -452.88564 0.0010874399 0.0050911059 0.0012895823 -0.0031183686 -452.88564 0 1088500 -452.88564 -452.88564 -0.0033299451 -0.0033217254 -0.0019735151 -0.0046945948 -452.88564 0 1088600 -452.88564 -452.88564 -1.0478213e-05 0.0011285674 -0.0011630833 3.0811988e-06 -452.88564 0 1088700 -452.88564 -452.88564 3.3935765e-06 -3.5870048e-06 9.9139338e-06 3.8538005e-06 -452.88564 0 1088800 -452.88564 -452.88564 4.1747431e-07 4.1453011e-07 5.5293501e-07 2.849578e-07 -452.88564 0 1088900 -452.88564 -452.88564 1.4890073e-08 9.2630089e-09 -1.7919826e-08 5.3327035e-08 -452.88564 0 1088912 -452.88564 -452.88564 5.9297827e-08 6.0292112e-08 9.2009702e-08 2.5591666e-08 -452.88564 0 Loop time of 1.44486 on 1 procs for 1373 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 = -452.87847252 -452.885635283 -452.885635283 Force two-norm initial, final = 1.57393 1.20704e-10 Force max component initial, final = 1.2812 9.78091e-11 Final line search alpha, max atom move = 1 9.78091e-11 Iterations, force evaluations = 1373 2752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0776 | 1.0776 | 1.0776 | 0.0 | 74.58 Neigh | 0.17388 | 0.17388 | 0.17388 | 0.0 | 12.03 Comm | 0.046498 | 0.046498 | 0.046498 | 0.0 | 3.22 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 0.10 Other | | 0.1451 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 326 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088912 -452.80714 -452.80714 523.69673 355.7047 278.43376 936.95172 -452.80714 0 1089000 -452.81211 -452.81211 5.2155572 -37.839934 43.126464 10.360141 -452.81211 0 1089100 -452.8122 -452.8122 0.34885841 1.4176997 -0.21865353 -0.15247094 -452.8122 0 1089200 -452.8122 -452.8122 0.16340484 0.11760338 -0.081974909 0.45458605 -452.8122 0 1089300 -452.8122 -452.8122 -0.17459238 -0.20485303 0.1646625 -0.48358661 -452.8122 0 1089400 -452.8122 -452.8122 -0.075372797 -0.1041205 -0.050066395 -0.071931495 -452.8122 0 1089500 -452.8122 -452.8122 -0.020244179 -0.018859626 -0.019792925 -0.022079987 -452.8122 0 1089600 -452.8122 -452.8122 -0.010036297 -0.010411592 -0.0095921473 -0.010105153 -452.8122 0 1089700 -452.8122 -452.8122 -0.00034141029 -0.00032300419 -0.00040601905 -0.00029520763 -452.8122 0 1089800 -452.8122 -452.8122 -7.1175536e-06 -6.0583185e-06 -8.2025768e-06 -7.0917653e-06 -452.8122 0 1089900 -452.8122 -452.8122 -8.0670569e-10 -2.4829835e-09 -7.7370945e-09 7.799961e-09 -452.8122 0 1089944 -452.8122 -452.8122 5.0476055e-09 -2.9553754e-09 1.9375535e-08 -1.2773425e-09 -452.8122 0 Loop time of 1.23808 on 1 procs for 1032 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 = -452.807137893 -452.812201848 -452.812201848 Force two-norm initial, final = 1.14326 2.22119e-11 Force max component initial, final = 0.99601 2.06024e-11 Final line search alpha, max atom move = 1 2.06024e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99009 | 0.99009 | 0.99009 | 0.0 | 79.97 Neigh | 0.067082 | 0.067082 | 0.067082 | 0.0 | 5.42 Comm | 0.031752 | 0.031752 | 0.031752 | 0.0 | 2.56 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.09 Other | | 0.1478 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 154 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089944 -452.73591 -452.73591 382.71916 122.46672 189.52039 836.17036 -452.73591 0 1090000 -452.73973 -452.73973 -67.864908 -63.781171 -71.145726 -68.667827 -452.73973 0 1090100 -452.73992 -452.73992 -13.134025 -17.382337 -1.9946746 -20.025062 -452.73992 0 1090200 -452.73994 -452.73994 0.024750313 -0.21012932 -0.54935857 0.83373883 -452.73994 0 1090300 -452.73994 -452.73994 -1.3490233 -2.1539534 -4.269651 2.3765347 -452.73994 0 1090400 -452.73994 -452.73994 -0.040178632 -0.029866679 -0.11771116 0.027041943 -452.73994 0 1090500 -452.73994 -452.73994 -0.013002369 -0.0078209691 -0.020063814 -0.011122323 -452.73994 0 1090600 -452.73994 -452.73994 -0.012730352 -0.008294843 -0.014402168 -0.015494047 -452.73994 0 1090700 -452.73994 -452.73994 1.8460817e-05 -5.1456354e-05 0.00021465725 -0.00010781845 -452.73994 0 1090800 -452.73994 -452.73994 2.2562557e-05 -1.0651524e-05 4.228632e-05 3.6052874e-05 -452.73994 0 1090900 -452.73994 -452.73994 9.7053733e-08 1.2295058e-07 1.4657661e-07 2.1634005e-08 -452.73994 0 1091000 -452.73994 -452.73994 1.9748419e-07 1.6890772e-07 3.018199e-07 1.2172496e-07 -452.73994 0 1091100 -452.73994 -452.73994 -8.8871444e-08 -6.1980588e-08 -7.4359795e-08 -1.3027395e-07 -452.73994 0 1091154 -452.73994 -452.73994 3.0501562e-09 4.4401232e-09 2.8543772e-09 1.8559683e-09 -452.73994 0 Loop time of 1.37367 on 1 procs for 1210 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 = -452.735905203 -452.739943763 -452.739943763 Force two-norm initial, final = 0.954979 8.19674e-12 Force max component initial, final = 0.88911 4.72305e-12 Final line search alpha, max atom move = 1 4.72305e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0262 | 1.0262 | 1.0262 | 0.0 | 74.70 Neigh | 0.17441 | 0.17441 | 0.17441 | 0.0 | 12.70 Comm | 0.063213 | 0.063213 | 0.063213 | 0.0 | 4.60 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0016003 | 0.0016003 | 0.0016003 | 0.0 | 0.12 Other | | 0.108 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 218 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091154 -452.73753 -452.73753 12.094787 11.282623 -7.2120156 32.213755 -452.73753 0 1091200 -452.73753 -452.73753 -0.4099887 -1.3317571 1.2263476 -1.1245566 -452.73753 0 1091300 -452.73753 -452.73753 -0.00065695375 0.0077821517 0.044280055 -0.054033068 -452.73753 0 1091400 -452.73753 -452.73753 0.077814549 0.087180695 0.073736634 0.072526317 -452.73753 0 1091500 -452.73753 -452.73753 0.081626903 0.077358442 0.030259647 0.13726262 -452.73753 0 1091600 -452.73753 -452.73753 0.0043151996 -0.08811028 -0.021600286 0.12265616 -452.73753 0 1091700 -452.73753 -452.73753 -0.0043118575 0.0049542168 -0.028071404 0.010181614 -452.73753 0 1091800 -452.73753 -452.73753 -0.0014721066 -0.00035524051 -0.0056800119 0.0016189325 -452.73753 0 1091900 -452.73753 -452.73753 -4.1516292e-07 -7.2182685e-06 1.5149878e-06 4.4577919e-06 -452.73753 0 1092000 -452.73753 -452.73753 3.3107272e-07 1.0489902e-06 -4.2429347e-07 3.6852144e-07 -452.73753 0 1092100 -452.73753 -452.73753 -8.5279425e-09 -9.998279e-09 -2.2797047e-08 7.2114989e-09 -452.73753 0 1092200 -452.73753 -452.73753 7.9174667e-09 1.4249711e-08 -5.6432219e-09 1.5145911e-08 -452.73753 0 1092270 -452.73753 -452.73753 -1.4614886e-09 -1.3208178e-09 3.5778946e-11 -3.0994271e-09 -452.73753 0 Loop time of 1.51717 on 1 procs for 1116 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 = -452.737526995 -452.737533102 -452.737533102 Force two-norm initial, final = 0.0382698 5.60718e-12 Force max component initial, final = 0.0342609 3.29636e-12 Final line search alpha, max atom move = 1 3.29636e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2641 | 1.2641 | 1.2641 | 0.0 | 83.32 Neigh | 0.022202 | 0.022202 | 0.022202 | 0.0 | 1.46 Comm | 0.060624 | 0.060624 | 0.060624 | 0.0 | 4.00 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.07 Other | | 0.1689 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092270 -452.66116 -452.66116 326.74082 60.184736 156.74766 763.29008 -452.66116 0 1092300 -452.66408 -452.66408 98.174972 126.61099 113.07653 54.837395 -452.66408 0 1092400 -452.66441 -452.66441 0.00028190101 0.80390602 -7.2760396 6.4729793 -452.66441 0 1092500 -452.66441 -452.66441 8.1455997 11.166326 12.167402 1.1030709 -452.66441 0 1092600 -452.66442 -452.66442 0.25129461 0.21238403 0.11949681 0.422003 -452.66442 0 1092700 -452.66442 -452.66442 0.39810109 0.67413484 0.15608174 0.3640867 -452.66442 0 1092800 -452.66442 -452.66442 -2.7833897 -0.86752663 -3.8977012 -3.5849412 -452.66442 0 1092900 -452.66442 -452.66442 0.021709332 0.0004344457 0.016053408 0.048640142 -452.66442 0 1093000 -452.66442 -452.66442 0.00056877643 0.0012840876 -0.0010374019 0.0014596435 -452.66442 0 1093100 -452.66442 -452.66442 1.5774677e-06 1.2656102e-05 -2.6188706e-05 1.8265007e-05 -452.66442 0 1093200 -452.66442 -452.66442 -5.4209027e-08 -5.4122294e-08 -5.5664996e-08 -5.2839791e-08 -452.66442 0 1093204 -452.66442 -452.66442 -1.5061944e-08 -6.8225624e-09 -1.1153207e-08 -2.7210063e-08 -452.66442 0 Loop time of 1.17532 on 1 procs for 934 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 = -452.661157885 -452.664416844 -452.664416844 Force two-norm initial, final = 0.86162 5.31095e-11 Force max component initial, final = 0.811801 2.89348e-11 Final line search alpha, max atom move = 1 2.89348e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93402 | 0.93402 | 0.93402 | 0.0 | 79.47 Neigh | 0.077714 | 0.077714 | 0.077714 | 0.0 | 6.61 Comm | 0.045954 | 0.045954 | 0.045954 | 0.0 | 3.91 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.08 Other | | 0.1165 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 196 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093204 -452.59215 -452.59215 287.0082 40.558405 145.19379 675.27241 -452.59215 0 1093300 -452.59461 -452.59461 -5.1215782 1.2866548 7.6449709 -24.29636 -452.59461 0 1093400 -452.59464 -452.59464 1.9922414 0.86905811 3.0279519 2.0797141 -452.59464 0 1093500 -452.59465 -452.59465 0.23950658 -0.038709682 0.33110275 0.42612667 -452.59465 0 1093600 -452.59465 -452.59465 -0.00084616751 -0.0011351012 -0.0013957123 -7.6890443e-06 -452.59465 0 1093622 -452.59465 -452.59465 -0.00079724183 -0.0002108747 0.0001760975 -0.0023569483 -452.59465 0 Loop time of 0.48016 on 1 procs for 418 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 = -452.592154994 -452.594645423 -452.594645423 Force two-norm initial, final = 0.762205 4.14475e-06 Force max component initial, final = 0.718329 2.5069e-06 Final line search alpha, max atom move = 1 2.5069e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32684 | 0.32684 | 0.32684 | 0.0 | 68.07 Neigh | 0.095115 | 0.095115 | 0.095115 | 0.0 | 19.81 Comm | 0.0172 | 0.0172 | 0.0172 | 0.0 | 3.58 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.09 Other | | 0.0405 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 206 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093622 -452.52889 -452.52889 250.39263 26.916883 148.15955 576.10146 -452.52889 0 1093700 -452.53063 -452.53063 22.364732 20.951174 19.006877 27.136145 -452.53063 0 1093800 -452.53067 -452.53067 -5.4017472 -5.7644805 -5.774991 -4.6657702 -452.53067 0 1093900 -452.53067 -452.53067 0.16216859 -0.069799351 0.49528376 0.061021347 -452.53067 0 1094000 -452.53067 -452.53067 -0.47177532 -0.53587344 -0.39488808 -0.48456445 -452.53067 0 1094100 -452.53067 -452.53067 -0.062080235 -0.055199801 -0.094768379 -0.036272525 -452.53067 0 1094140 -452.53067 -452.53067 0.025505307 0.021338508 0.031457515 0.023719899 -452.53067 0 Loop time of 0.716232 on 1 procs for 518 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 = -452.52888605 -452.530669879 -452.530669879 Force two-norm initial, final = 0.655164 4.83208e-05 Force max component initial, final = 0.612941 3.34733e-05 Final line search alpha, max atom move = 1 3.34733e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53491 | 0.53491 | 0.53491 | 0.0 | 74.68 Neigh | 0.094805 | 0.094805 | 0.094805 | 0.0 | 13.24 Comm | 0.031708 | 0.031708 | 0.031708 | 0.0 | 4.43 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.07 Other | | 0.05419 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 185 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094140 -452.47327 -452.47327 235.58161 31.22193 191.46658 484.05632 -452.47327 0 1094200 -452.47449 -452.47449 2.2545892 -3.6607894 -2.0501892 12.474746 -452.47449 0 1094300 -452.47453 -452.47453 -4.8864293 -5.722125 -6.1690447 -2.7681182 -452.47453 0 1094400 -452.47454 -452.47454 0.037024927 0.12231847 0.02937016 -0.040613847 -452.47454 0 1094500 -452.47454 -452.47454 1.9439497 1.4121049 2.6117163 1.808028 -452.47454 0 1094600 -452.47454 -452.47454 0.071886214 0.014328974 0.034385477 0.16694419 -452.47454 0 1094673 -452.47454 -452.47454 -0.0053446973 -0.02113983 0.0055549234 -0.00044918493 -452.47454 0 Loop time of 0.748419 on 1 procs for 533 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 = -452.473273774 -452.474538809 -452.474538809 Force two-norm initial, final = 0.572122 3.04222e-05 Force max component initial, final = 0.515089 2.25012e-05 Final line search alpha, max atom move = 1 2.25012e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51709 | 0.51709 | 0.51709 | 0.0 | 69.09 Neigh | 0.14493 | 0.14493 | 0.14493 | 0.0 | 19.36 Comm | 0.022123 | 0.022123 | 0.022123 | 0.0 | 2.96 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.07 Other | | 0.06362 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15523 ave 15523 max 15523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15523 Ave neighs/atom = 133.819 Neighbor list builds = 204 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094673 -452.42788 -452.42788 284.49117 90.952229 331.16842 431.35287 -452.42788 0 1094700 -452.42884 -452.42884 30.319161 63.466716 117.97608 -90.485317 -452.42884 0 1094800 -452.42893 -452.42893 -5.9943584 -10.567531 -8.6995869 1.2840433 -452.42893 0 1094900 -452.42894 -452.42894 -0.37944282 -0.50079696 -0.10985639 -0.52767511 -452.42894 0 1095000 -452.42894 -452.42894 0.052876179 0.3427387 -0.017396328 -0.16671383 -452.42894 0 1095100 -452.42894 -452.42894 0.32560177 0.44034193 0.249247 0.28721639 -452.42894 0 1095200 -452.42894 -452.42894 0.0029435848 0.0070873985 0.0074409092 -0.0056975535 -452.42894 0 1095300 -452.42894 -452.42894 0.00093970133 -0.013017649 -0.011757377 0.02759413 -452.42894 0 1095400 -452.42894 -452.42894 -0.0063790394 0.0045268165 -0.0058622226 -0.017801712 -452.42894 0 1095500 -452.42894 -452.42894 -0.00013985262 0.00019855709 -7.7616511e-05 -0.00054049843 -452.42894 0 1095543 -452.42894 -452.42894 -0.00022574627 -0.0005496734 -0.00025039668 0.00012283128 -452.42894 0 Loop time of 1.01764 on 1 procs for 870 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 = -452.427877369 -452.428942867 -452.428942867 Force two-norm initial, final = 0.599847 1.41176e-06 Force max component initial, final = 0.459075 5.85178e-07 Final line search alpha, max atom move = 1 5.85178e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80257 | 0.80257 | 0.80257 | 0.0 | 78.87 Neigh | 0.071057 | 0.071057 | 0.071057 | 0.0 | 6.98 Comm | 0.056378 | 0.056378 | 0.056378 | 0.0 | 5.54 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.09 Other | | 0.08658 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095543 -452.39858 -452.39858 406.8119 315.30581 476.80974 428.32014 -452.39858 0 1095600 -452.39974 -452.39974 -0.03750136 -20.646346 10.758847 9.7749952 -452.39974 0 1095700 -452.39979 -452.39979 1.8298579 1.2374904 2.5718527 1.6802307 -452.39979 0 1095800 -452.39979 -452.39979 -1.0029686 -1.3551961 -1.0708164 -0.5828932 -452.39979 0 1095900 -452.39979 -452.39979 0.015787958 -0.056625726 -0.040905809 0.14489541 -452.39979 0 1096000 -452.39979 -452.39979 -0.61017818 -0.9403338 -0.29910272 -0.59109802 -452.39979 0 1096100 -452.39979 -452.39979 -0.013436394 0.05812922 -0.045661994 -0.052776407 -452.39979 0 1096200 -452.39979 -452.39979 -0.023528495 -0.028473773 0.012878948 -0.05499066 -452.39979 0 1096300 -452.39979 -452.39979 0.0031546205 -0.00032549394 0.0056255619 0.0041637937 -452.39979 0 1096400 -452.39979 -452.39979 0.0010112263 0.0075391893 -0.008193463 0.0036879525 -452.39979 0 1096500 -452.39979 -452.39979 0.00015186066 9.4246454e-05 0.00042199204 -6.0656512e-05 -452.39979 0 1096600 -452.39979 -452.39979 -4.6606126e-08 -8.5063249e-08 1.3644067e-08 -6.8399197e-08 -452.39979 0 1096700 -452.39979 -452.39979 1.1851033e-07 3.0951935e-08 4.5085481e-07 -1.2627576e-07 -452.39979 0 1096800 -452.39979 -452.39979 1.8845909e-08 1.1284244e-08 -2.7487071e-08 7.2740554e-08 -452.39979 0 1096900 -452.39979 -452.39979 -1.1049737e-08 7.4888558e-09 -3.5722454e-08 -4.915612e-09 -452.39979 0 1097000 -452.39979 -452.39979 -2.5275065e-09 -6.8945599e-09 -2.0749947e-10 -4.8045999e-10 -452.39979 0 1097055 -452.39979 -452.39979 1.078166e-09 1.0082517e-09 1.8515808e-09 3.7466557e-10 -452.39979 0 Loop time of 2.2899 on 1 procs for 1512 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 = -452.398575034 -452.399791907 -452.399791907 Force two-norm initial, final = 0.770747 2.90003e-12 Force max component initial, final = 0.507546 1.97099e-12 Final line search alpha, max atom move = 1 1.97099e-12 Iterations, force evaluations = 1512 3024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9266 | 1.9266 | 1.9266 | 0.0 | 84.14 Neigh | 0.060869 | 0.060869 | 0.060869 | 0.0 | 2.66 Comm | 0.052197 | 0.052197 | 0.052197 | 0.0 | 2.28 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0015895 | 0.0015895 | 0.0015895 | 0.0 | 0.07 Other | | 0.2483 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097055 -452.39184 -452.39184 335.02132 666.1158 44.178718 294.76943 -452.39184 0 1097100 -452.3926 -452.3926 -3.2474038 10.77765 11.089644 -31.609506 -452.3926 0 1097200 -452.39262 -452.39262 -12.349396 -8.4264862 -22.544737 -6.0769667 -452.39262 0 1097300 -452.39263 -452.39263 -3.2013383 -3.1230811 -2.9899134 -3.4910203 -452.39263 0 1097400 -452.39263 -452.39263 -1.2375915 -0.050814491 0.24944345 -3.9114033 -452.39263 0 1097500 -452.39263 -452.39263 0.95073262 1.485145 -0.688115 2.0551679 -452.39263 0 1097600 -452.39264 -452.39264 -0.2323268 0.061863067 -0.088213712 -0.67062977 -452.39264 0 1097700 -452.39264 -452.39264 -0.080208684 -0.16686044 0.01764417 -0.091409776 -452.39264 0 1097771 -452.39264 -452.39264 -0.013697185 -0.017441698 -0.015302837 -0.0083470208 -452.39264 0 Loop time of 1.34773 on 1 procs for 716 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 = -452.391837983 -452.392636106 -452.392636106 Force two-norm initial, final = 0.783652 2.72117e-05 Force max component initial, final = 0.709245 1.85676e-05 Final line search alpha, max atom move = 1 1.85676e-05 Iterations, force evaluations = 716 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93795 | 0.93795 | 0.93795 | 0.0 | 69.59 Neigh | 0.21872 | 0.21872 | 0.21872 | 0.0 | 16.23 Comm | 0.046052 | 0.046052 | 0.046052 | 0.0 | 3.42 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.06 Other | | 0.1441 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 242 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097771 -452.3924 -452.3924 71.760153 98.257891 82.707748 34.31482 -452.3924 0 1097800 -452.39241 -452.39241 0.96469609 0.5148139 -3.6642472 6.0435216 -452.39241 0 1097900 -452.39241 -452.39241 -0.22379684 -0.35227606 -0.24425628 -0.074858184 -452.39241 0 1098000 -452.39241 -452.39241 0.0042235114 -0.024839032 -0.079552469 0.11706204 -452.39241 0 1098061 -452.39241 -452.39241 -0.054372206 -0.11494682 -0.019791333 -0.028378466 -452.39241 0 Loop time of 0.476062 on 1 procs for 290 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 = -452.392402189 -452.392414397 -452.392414397 Force two-norm initial, final = 0.142104 0.000135613 Force max component initial, final = 0.104637 0.000122408 Final line search alpha, max atom move = 1 0.000122408 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35995 | 0.35995 | 0.35995 | 0.0 | 75.61 Neigh | 0.017464 | 0.017464 | 0.017464 | 0.0 | 3.67 Comm | 0.02999 | 0.02999 | 0.02999 | 0.0 | 6.30 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.06 Other | | 0.06829 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098061 -452.40638 -452.40638 -574.07966 -802.63337 -433.5536 -486.052 -452.40638 0 1098100 -452.40778 -452.40778 76.038632 67.889106 125.16732 35.05947 -452.40778 0 1098200 -452.40796 -452.40796 -2.2631614 -2.5941767 -2.7072455 -1.4880619 -452.40796 0 1098300 -452.40796 -452.40796 4.9934351 6.2770016 9.1111299 -0.40782611 -452.40796 0 1098400 -452.40796 -452.40796 -0.038258222 0.14089449 -0.059722117 -0.19594704 -452.40796 0 1098500 -452.40796 -452.40796 0.019287932 0.018011103 0.13213387 -0.092281174 -452.40796 0 1098600 -452.40796 -452.40796 -0.05129398 -0.045854839 -0.036474474 -0.071552626 -452.40796 0 1098700 -452.40796 -452.40796 -0.026421072 -0.022919198 -0.050500324 -0.0058436923 -452.40796 0 1098775 -452.40796 -452.40796 -7.0297555e-05 0.0037808775 0.0040775084 -0.0080692785 -452.40796 0 Loop time of 1.27175 on 1 procs for 714 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 = -452.40638155 -452.407961966 -452.407961966 Force two-norm initial, final = 1.1096 1.85381e-05 Force max component initial, final = 0.854771 8.59022e-06 Final line search alpha, max atom move = 1 8.59022e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97411 | 0.97411 | 0.97411 | 0.0 | 76.60 Neigh | 0.10191 | 0.10191 | 0.10191 | 0.0 | 8.01 Comm | 0.057733 | 0.057733 | 0.057733 | 0.0 | 4.54 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.06 Other | | 0.1371 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 162 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 : 1098775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098775 -452.44283 -452.44283 -337.07767 -184.32851 -420.02169 -406.88279 -452.44283 0 1098800 -452.44368 -452.44368 60.935521 86.585592 76.273237 19.947735 -452.44368 0 1098900 -452.44381 -452.44381 -26.556136 -48.500112 -50.352948 19.184651 -452.44381 0 1099000 -452.44382 -452.44382 -0.96091346 -0.717397 -1.2520596 -0.91328382 -452.44382 0 1099100 -452.44382 -452.44382 -0.38580861 -0.19914374 -0.74624522 -0.21203688 -452.44382 0 1099200 -452.44382 -452.44382 0.012324258 0.036417943 0.031409381 -0.030854549 -452.44382 0 1099300 -452.44382 -452.44382 -0.017561223 -0.0048392173 -0.021820611 -0.026023842 -452.44382 0 1099400 -452.44382 -452.44382 -0.0043951053 -0.0067557171 -0.0042471072 -0.0021824916 -452.44382 0 1099500 -452.44382 -452.44382 0.024362953 0.02354014 0.031010223 0.018538497 -452.44382 0 1099508 -452.44382 -452.44382 0.00052545397 0.00037076568 0.002466802 -0.0012612057 -452.44382 0 Loop time of 1.15411 on 1 procs for 733 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 = -452.442830617 -452.443821183 -452.443821183 Force two-norm initial, final = 0.663123 4.26436e-06 Force max component initial, final = 0.447156 2.6262e-06 Final line search alpha, max atom move = 1 2.6262e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80823 | 0.80823 | 0.80823 | 0.0 | 70.03 Neigh | 0.16042 | 0.16042 | 0.16042 | 0.0 | 13.90 Comm | 0.064565 | 0.064565 | 0.064565 | 0.0 | 5.59 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.07 Other | | 0.12 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 176 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099508 -452.49224 -452.49224 -269.46367 -52.892186 -312.98414 -442.51469 -452.49224 0 1099600 -452.49332 -452.49332 2.4008342 -8.5422008 -10.642961 26.387664 -452.49332 0 1099700 -452.49334 -452.49334 4.2524374 3.5206672 6.540362 2.696283 -452.49334 0 1099800 -452.49335 -452.49335 -1.2217765 -1.8380186 -1.4029901 -0.42432092 -452.49335 0 1099900 -452.49335 -452.49335 -0.69375674 -0.43384174 -1.6373815 -0.010046963 -452.49335 0 1100000 -452.49335 -452.49335 -0.65129907 0.073483054 -0.91649615 -1.1108841 -452.49335 0 1100100 -452.49335 -452.49335 0.014931553 0.018685206 0.0062712916 0.01983816 -452.49335 0 1100200 -452.49335 -452.49335 -0.0016676622 -0.0024630907 0.0015221675 -0.0040620633 -452.49335 0 1100246 -452.49335 -452.49335 0.00019089279 -0.00071172428 0.00071817541 0.00056622724 -452.49335 0 Loop time of 1.32029 on 1 procs for 738 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 = -452.492240655 -452.493348777 -452.493348777 Force two-norm initial, final = 0.593156 2.52707e-06 Force max component initial, final = 0.471005 7.64414e-07 Final line search alpha, max atom move = 1 7.64414e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0081 | 1.0081 | 1.0081 | 0.0 | 76.35 Neigh | 0.17887 | 0.17887 | 0.17887 | 0.0 | 13.55 Comm | 0.036736 | 0.036736 | 0.036736 | 0.0 | 2.78 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.06 Other | | 0.09563 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 286 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100246 -452.55079 -452.55079 -239.839 -18.498326 -201.72884 -499.28983 -452.55079 0 1100300 -452.55211 -452.55211 -42.194113 -40.070802 -27.546921 -58.964615 -452.55211 0 1100400 -452.55219 -452.55219 -1.3578931 0.11011019 -0.93284925 -3.2509404 -452.55219 0 1100500 -452.55219 -452.55219 -0.01370743 -1.1042461 0.39307988 0.67004397 -452.55219 0 1100600 -452.55219 -452.55219 -0.61276658 -0.54651118 -0.30449377 -0.9872948 -452.55219 0 1100700 -452.55219 -452.55219 -0.20360976 -0.57818325 -0.12955245 0.096906403 -452.55219 0 1100773 -452.55219 -452.55219 -0.0030525039 -0.00037006164 -0.0020749793 -0.0067124709 -452.55219 0 Loop time of 1.00364 on 1 procs for 527 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 = -452.550788607 -452.552191955 -452.552191955 Force two-norm initial, final = 0.590883 1.14881e-05 Force max component initial, final = 0.531348 7.14395e-06 Final line search alpha, max atom move = 1 7.14395e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73103 | 0.73103 | 0.73103 | 0.0 | 72.84 Neigh | 0.1226 | 0.1226 | 0.1226 | 0.0 | 12.22 Comm | 0.027796 | 0.027796 | 0.027796 | 0.0 | 2.77 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.06 Other | | 0.1215 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 156 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100773 -452.61615 -452.61615 -255.03027 -22.329241 -168.98306 -573.77852 -452.61615 0 1100800 -452.61788 -452.61788 199.07803 275.08542 106.70233 215.44635 -452.61788 0 1100900 -452.61807 -452.61807 -15.720084 -15.633714 -3.3834218 -28.143117 -452.61807 0 1101000 -452.61809 -452.61809 0.29450197 0.86571842 0.84171596 -0.82392847 -452.61809 0 1101100 -452.61809 -452.61809 0.91758328 1.5568112 0.76546617 0.43047252 -452.61809 0 1101200 -452.61809 -452.61809 -0.75583173 0.020293986 -1.0966518 -1.1911374 -452.61809 0 1101300 -452.61809 -452.61809 -1.3912346 -1.901032 -1.5120762 -0.76059574 -452.61809 0 1101381 -452.61809 -452.61809 -0.0038692945 0.0020847281 -0.015205664 0.0015130524 -452.61809 0 Loop time of 1.15696 on 1 procs for 608 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 = -452.616147217 -452.618089313 -452.618089313 Force two-norm initial, final = 0.658598 2.05471e-05 Force max component initial, final = 0.610528 1.61776e-05 Final line search alpha, max atom move = 1 1.61776e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89991 | 0.89991 | 0.89991 | 0.0 | 77.78 Neigh | 0.12312 | 0.12312 | 0.12312 | 0.0 | 10.64 Comm | 0.037514 | 0.037514 | 0.037514 | 0.0 | 3.24 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.06 Other | | 0.09559 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 145 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101381 -452.6853 -452.6853 -262.39458 -24.884169 -167.9697 -594.32987 -452.6853 0 1101400 -452.68711 -452.68711 -130.99807 -126.09111 34.211608 -301.11469 -452.68711 0 1101500 -452.6875 -452.6875 3.3569371 6.8935003 5.3827468 -2.2054357 -452.6875 0 1101600 -452.68758 -452.68758 0.3612592 -2.7960663 -3.8205318 7.7003757 -452.68758 0 1101700 -452.6876 -452.6876 -2.2835697 3.6459325 1.4099327 -11.906574 -452.6876 0 1101800 -452.68765 -452.68765 -5.0475693 -4.4666758 -4.3756785 -6.3003535 -452.68765 0 1101900 -452.68765 -452.68765 5.924007 6.7428032 7.8206017 3.2086163 -452.68765 0 1102000 -452.68766 -452.68766 1.0741427 0.63141955 0.50118318 2.0898253 -452.68766 0 1102100 -452.68766 -452.68766 -0.14618576 0.6577911 0.624491 -1.7208394 -452.68766 0 1102200 -452.68766 -452.68766 2.5899567 3.8916134 1.1860023 2.6922545 -452.68766 0 1102300 -452.68766 -452.68766 1.3101699 1.5716167 0.75458107 1.6043118 -452.68766 0 1102400 -452.68766 -452.68766 0.0058075733 0.005173568 0.0045568547 0.0076922973 -452.68766 0 1102500 -452.68766 -452.68766 -0.0045293813 -0.0051364119 -0.0086490677 0.00019733585 -452.68766 0 1102600 -452.68766 -452.68766 3.4111765e-05 2.3547662e-05 4.4175497e-05 3.4612136e-05 -452.68766 0 1102662 -452.68766 -452.68766 -1.6898065e-07 -1.2453392e-05 1.3038489e-05 -1.0920385e-06 -452.68766 0 Loop time of 1.9489 on 1 procs for 1281 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 = -452.68529622 -452.68765832 -452.68765832 Force two-norm initial, final = 0.684518 1.94117e-08 Force max component initial, final = 0.632292 1.38696e-08 Final line search alpha, max atom move = 1 1.38696e-08 Iterations, force evaluations = 1281 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3448 | 1.3448 | 1.3448 | 0.0 | 69.00 Neigh | 0.34336 | 0.34336 | 0.34336 | 0.0 | 17.62 Comm | 0.06004 | 0.06004 | 0.06004 | 0.0 | 3.08 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.07 Other | | 0.1991 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 528 Dangerous builds = 417 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102662 -452.76226 -452.76226 -659.34446 -276.89875 -171.88075 -1529.2539 -452.76226 0 1102700 -452.77122 -452.77122 -645.76485 -461.70763 -338.49991 -1137.087 -452.77122 0 1102800 -452.77299 -452.77299 -49.347807 -102.46612 -65.253646 19.676344 -452.77299 0 1102900 -452.77349 -452.77349 6.0198431 2.1342891 7.9274284 7.9978118 -452.77349 0 1103000 -452.77352 -452.77352 -20.870943 -11.042055 1.2233913 -52.794165 -452.77352 0 1103100 -452.77353 -452.77353 -2.5990727 -2.289793 -2.2245117 -3.2829133 -452.77353 0 1103200 -452.77354 -452.77354 -0.43304148 -0.93391842 -2.3980504 2.0328444 -452.77354 0 1103300 -452.77354 -452.77354 -7.4539825 -5.0678529 -8.4388597 -8.8552349 -452.77354 0 1103400 -452.77354 -452.77354 -1.1922819 -2.9168159 -1.8709227 1.2108927 -452.77354 0 1103500 -452.77354 -452.77354 -1.6077671 -2.6781719 0.085413916 -2.2305434 -452.77354 0 1103600 -452.77355 -452.77355 -0.0086842865 0.27249337 -0.013946988 -0.28459924 -452.77355 0 1103700 -452.77355 -452.77355 0.55376772 1.1277295 0.20034753 0.33322616 -452.77355 0 1103800 -452.77355 -452.77355 -0.082832773 -0.086738252 -0.042424283 -0.11933578 -452.77355 0 1103900 -452.77355 -452.77355 0.0011574363 -0.00261861 0.00020949102 0.0058814277 -452.77355 0 1104000 -452.77355 -452.77355 0.00038793542 0.00018872388 0.00050797722 0.00046710515 -452.77355 0 1104100 -452.77355 -452.77355 2.2729433e-05 4.2995093e-05 8.1040382e-05 -5.5847178e-05 -452.77355 0 1104200 -452.77355 -452.77355 8.424589e-07 -2.821571e-08 -1.0244276e-06 3.58002e-06 -452.77355 0 1104300 -452.77355 -452.77355 -1.6121194e-08 4.67455e-07 -9.3814924e-07 4.2233066e-07 -452.77355 0 1104375 -452.77355 -452.77355 8.9007458e-09 -1.3888639e-08 1.48729e-08 2.5717976e-08 -452.77355 0 Loop time of 2.60732 on 1 procs for 1713 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 = -452.762255764 -452.773545464 -452.773545464 Force two-norm initial, final = 1.68828 4.42103e-11 Force max component initial, final = 1.62666 2.73724e-11 Final line search alpha, max atom move = 1 2.73724e-11 Iterations, force evaluations = 1713 3446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0114 | 2.0114 | 2.0114 | 0.0 | 77.14 Neigh | 0.29994 | 0.29994 | 0.29994 | 0.0 | 11.50 Comm | 0.098062 | 0.098062 | 0.098062 | 0.0 | 3.76 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.01 Modify | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 0.07 Other | | 0.1957 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 499 Dangerous builds = 365 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104375 -452.86321 -452.86321 -241.98203 193.94871 -44.204499 -875.6903 -452.86321 0 1104400 -452.86724 -452.86724 -35.984154 -96.627098 -55.898658 44.573295 -452.86724 0 1104500 -452.8679 -452.8679 6.0960993 6.0382488 23.185466 -10.935417 -452.8679 0 1104600 -452.86797 -452.86797 -1.6223934 -2.4822468 -2.7065716 0.32163833 -452.86797 0 1104700 -452.86798 -452.86798 -1.3085185 -3.2774316 -2.4555011 1.8073771 -452.86798 0 1104800 -452.86798 -452.86798 -0.16894307 -0.35447982 -0.1302246 -0.022124775 -452.86798 0 1104900 -452.86798 -452.86798 0.33354168 0.35927689 0.38711013 0.25423801 -452.86798 0 1105000 -452.86798 -452.86798 -0.0042960723 -0.0069361621 0.0021569919 -0.0081090466 -452.86798 0 1105100 -452.86798 -452.86798 2.3778987e-05 0.0046664954 -0.00051329313 -0.0040818653 -452.86798 0 1105195 -452.86798 -452.86798 0.012249694 0.013907448 0.010879799 0.011961834 -452.86798 0 Loop time of 1.39649 on 1 procs for 820 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 = -452.86320719 -452.867980371 -452.867980371 Force two-norm initial, final = 0.982755 2.29429e-05 Force max component initial, final = 0.930999 1.47775e-05 Final line search alpha, max atom move = 1 1.47775e-05 Iterations, force evaluations = 820 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98791 | 0.98791 | 0.98791 | 0.0 | 70.74 Neigh | 0.2681 | 0.2681 | 0.2681 | 0.0 | 19.20 Comm | 0.057168 | 0.057168 | 0.057168 | 0.0 | 4.09 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.06 Other | | 0.08237 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 250 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105195 -452.96453 -452.96453 -806.70424 -783.16923 -548.27642 -1088.6671 -452.96453 0 1105200 -452.9707 -452.9707 -448.74742 -278.61698 -117.87055 -949.75471 -452.9707 0 1105300 -452.97345 -452.97345 -42.590339 -36.754747 -35.420955 -55.595315 -452.97345 0 1105400 -452.97359 -452.97359 -17.315384 -18.359475 -18.757372 -14.829303 -452.97359 0 1105500 -452.97368 -452.97368 3.1491131 5.3237645 1.2574427 2.866132 -452.97368 0 1105600 -452.97368 -452.97368 -0.013864407 0.58871158 -0.40183582 -0.22846898 -452.97368 0 1105700 -452.97368 -452.97368 -0.49619018 -0.7587985 0.77216566 -1.5019377 -452.97368 0 1105800 -452.97368 -452.97368 -0.013590757 -0.015098159 -0.050771108 0.025096997 -452.97368 0 1105809 -452.97368 -452.97368 -0.013005471 -0.017270247 -0.051119682 0.029373517 -452.97368 0 Loop time of 0.7457 on 1 procs for 614 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 = -452.964533804 -452.973680645 -452.973680645 Force two-norm initial, final = 1.57956 7.21556e-05 Force max component initial, final = 1.15716 5.43064e-05 Final line search alpha, max atom move = 1 5.43064e-05 Iterations, force evaluations = 614 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49468 | 0.49468 | 0.49468 | 0.0 | 66.34 Neigh | 0.16619 | 0.16619 | 0.16619 | 0.0 | 22.29 Comm | 0.031752 | 0.031752 | 0.031752 | 0.0 | 4.26 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.08 Other | | 0.05238 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 348 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105809 -453.08305 -453.08305 -425.55911 -236.44945 -274.2633 -765.96459 -453.08305 0 1105900 -453.0886 -453.0886 -8.5553105 0.52692829 -0.39878557 -25.794074 -453.0886 0 1106000 -453.08868 -453.08868 -1.2464773 -0.52059014 -0.3722801 -2.8465618 -453.08868 0 1106100 -453.08869 -453.08869 1.7266725 1.2337529 1.6734438 2.2728208 -453.08869 0 1106200 -453.08869 -453.08869 1.6883792 0.59902251 2.8670263 1.5990888 -453.08869 0 1106300 -453.08869 -453.08869 0.041985694 0.054179608 0.097113954 -0.02533648 -453.08869 0 1106400 -453.08869 -453.08869 -0.0016169793 0.0045540796 -0.015061322 0.0056563047 -453.08869 0 1106500 -453.08869 -453.08869 0.0017107077 0.00035654652 0.00048555963 0.004290017 -453.08869 0 1106600 -453.08869 -453.08869 -3.5795473e-05 -3.4543959e-05 -3.0538238e-05 -4.2304223e-05 -453.08869 0 1106664 -453.08869 -453.08869 -9.1735837e-06 -5.9794009e-05 -7.6769545e-05 0.0001090428 -453.08869 0 Loop time of 0.965046 on 1 procs for 855 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 = -453.083046969 -453.088691409 -453.088691409 Force two-norm initial, final = 0.945245 1.56373e-07 Force max component initial, final = 0.813743 1.15866e-07 Final line search alpha, max atom move = 1 1.15866e-07 Iterations, force evaluations = 855 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74583 | 0.74583 | 0.74583 | 0.0 | 77.28 Neigh | 0.10507 | 0.10507 | 0.10507 | 0.0 | 10.89 Comm | 0.028176 | 0.028176 | 0.028176 | 0.0 | 2.92 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.08 Other | | 0.085 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 249 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106664 -453.19233 -453.19233 -188.53564 -31.214078 -151.03339 -383.35945 -453.19233 0 1106700 -453.19548 -453.19548 -57.372254 -61.748646 -65.801987 -44.566129 -453.19548 0 1106800 -453.1957 -453.1957 47.348689 74.277075 62.538092 5.2309003 -453.1957 0 1106900 -453.19573 -453.19573 0.80582011 4.117612 -0.87201709 -0.82813457 -453.19573 0 1107000 -453.19573 -453.19573 -0.43137993 0.3232515 0.42577423 -2.0431655 -453.19573 0 1107100 -453.19573 -453.19573 -0.022210211 -0.13563034 -0.15075191 0.21975161 -453.19573 0 1107200 -453.19573 -453.19573 -0.26674364 0.19694395 2.0736472 -3.0708221 -453.19573 0 1107300 -453.19573 -453.19573 -1.0708149 -1.4520592 -1.1952792 -0.56510642 -453.19573 0 1107400 -453.19573 -453.19573 -0.0024963125 -0.02775415 -0.035405381 0.055670593 -453.19573 0 1107437 -453.19573 -453.19573 0.088261763 0.093004299 0.10773387 0.064047123 -453.19573 0 Loop time of 1.72872 on 1 procs for 773 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 = -453.192329866 -453.195728374 -453.195728374 Force two-norm initial, final = 0.49941 0.000171069 Force max component initial, final = 0.407158 0.000114403 Final line search alpha, max atom move = 1 0.000114403 Iterations, force evaluations = 773 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2833 | 1.2833 | 1.2833 | 0.0 | 74.23 Neigh | 0.23307 | 0.23307 | 0.23307 | 0.0 | 13.48 Comm | 0.03185 | 0.03185 | 0.03185 | 0.0 | 1.84 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.05 Other | | 0.1794 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 292 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107437 -453.2889 -453.2889 -116.15407 -40.517358 -81.028651 -226.91619 -453.2889 0 1107500 -453.29068 -453.29068 -2.8932206 -4.5860483 -4.2204868 0.12687334 -453.29068 0 1107600 -453.29068 -453.29068 -2.123749 -2.2843495 -2.368299 -1.7185987 -453.29068 0 1107700 -453.29068 -453.29068 -1.4030737 -1.4013521 -1.3829308 -1.4249382 -453.29068 0 1107800 -453.29068 -453.29068 -1.7691904 -4.7820791 -2.4190936 1.8936015 -453.29068 0 1107900 -453.29068 -453.29068 0.47465943 0.42849707 0.51399267 0.48148855 -453.29068 0 1108000 -453.29068 -453.29068 1.923614 4.8991352 2.799759 -1.9280523 -453.29068 0 1108100 -453.29068 -453.29068 0.2682528 0.22030441 0.17472739 0.40972659 -453.29068 0 1108200 -453.29068 -453.29068 0.002129978 -0.00069766201 0.0017606483 0.0053269478 -453.29068 0 1108300 -453.29068 -453.29068 0.012200666 0.006552198 0.014196779 0.015853022 -453.29068 0 1108400 -453.29068 -453.29068 8.4927766e-05 0.0001823174 0.00037525755 -0.00030279165 -453.29068 0 1108427 -453.29068 -453.29068 -5.6502673e-05 -3.936568e-05 -3.4962086e-05 -9.5180254e-05 -453.29068 0 Loop time of 1.89747 on 1 procs for 990 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 = -453.288901474 -453.290683462 -453.290683462 Force two-norm initial, final = 0.330428 1.74514e-07 Force max component initial, final = 0.240962 1.01072e-07 Final line search alpha, max atom move = 1 1.01072e-07 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5078 | 1.5078 | 1.5078 | 0.0 | 79.47 Neigh | 0.11414 | 0.11414 | 0.11414 | 0.0 | 6.02 Comm | 0.060992 | 0.060992 | 0.060992 | 0.0 | 3.21 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.06 Other | | 0.2131 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15528 Ave neighs/atom = 133.862 Neighbor list builds = 136 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108427 -453.36285 -453.36285 -447.57986 -404.16167 -11.854986 -926.72293 -453.36285 0 1108500 -453.36677 -453.36677 26.040679 31.089531 22.901112 24.131393 -453.36677 0 1108600 -453.3669 -453.3669 4.7054541 41.044791 26.152384 -53.080812 -453.3669 0 1108700 -453.36694 -453.36694 1.1815865 1.869114 2.0361424 -0.36049681 -453.36694 0 1108800 -453.36694 -453.36694 2.1733519 2.5865119 4.9440449 -1.0105011 -453.36694 0 1108900 -453.36694 -453.36694 1.6082432 0.15400662 1.0523249 3.6183981 -453.36694 0 1109000 -453.36694 -453.36694 -1.0775317 -0.66898879 -1.8460364 -0.7175698 -453.36694 0 1109100 -453.36694 -453.36694 0.091689535 0.087733007 0.079997457 0.10733814 -453.36694 0 1109200 -453.36694 -453.36694 -0.20605908 -0.37615468 -0.040086808 -0.20193574 -453.36694 0 1109300 -453.36694 -453.36694 -0.17191094 -0.18593537 -0.15875057 -0.17104689 -453.36694 0 1109400 -453.36694 -453.36694 -0.022479259 -0.028022114 -0.014995439 -0.024420225 -453.36694 0 1109500 -453.36694 -453.36694 -0.012631734 -0.018264629 -0.010964125 -0.0086664467 -453.36694 0 1109600 -453.36694 -453.36694 0.0017594117 0.0019691522 0.0021412611 0.0011678218 -453.36694 0 1109700 -453.36694 -453.36694 2.2425486e-05 6.890911e-05 9.1451298e-05 -9.3083949e-05 -453.36694 0 1109787 -453.36694 -453.36694 -4.3923573e-06 -4.5296038e-06 -4.2806182e-06 -4.3668499e-06 -453.36694 0 Loop time of 2.84886 on 1 procs for 1360 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 = -453.362845029 -453.366943138 -453.366943138 Force two-norm initial, final = 1.09622 8.65239e-09 Force max component initial, final = 0.984056 4.80883e-09 Final line search alpha, max atom move = 1 4.80883e-09 Iterations, force evaluations = 1360 2746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1329 | 2.1329 | 2.1329 | 0.0 | 74.87 Neigh | 0.34031 | 0.34031 | 0.34031 | 0.0 | 11.95 Comm | 0.095506 | 0.095506 | 0.095506 | 0.0 | 3.35 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0016665 | 0.0016665 | 0.0016665 | 0.0 | 0.06 Other | | 0.2782 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15528 Ave neighs/atom = 133.862 Neighbor list builds = 338 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109787 -453.41562 -453.41562 -265.23557 -341.7873 70.642338 -524.56174 -453.41562 0 1109800 -453.41642 -453.41642 297.87362 325.24431 381.61669 186.75986 -453.41642 0 1109900 -453.41716 -453.41716 1.2455492 -0.59146046 -0.95862839 5.2867364 -453.41716 0 1110000 -453.41719 -453.41719 0.91938154 1.7388151 1.2128351 -0.19350554 -453.41719 0 1110100 -453.41719 -453.41719 -0.42403364 -0.815115 -0.59901589 0.14202997 -453.41719 0 1110200 -453.41719 -453.41719 -2.3269716 -2.130606 -1.0809124 -3.7693962 -453.41719 0 1110300 -453.41719 -453.41719 -0.22074698 -0.095265127 -0.45384309 -0.11313273 -453.41719 0 1110400 -453.41719 -453.41719 -0.0041739003 -0.0020834133 -0.0028752969 -0.0075629907 -453.41719 0 1110500 -453.41719 -453.41719 -2.6616053e-05 -0.00017705583 0.00011141232 -1.4204643e-05 -453.41719 0 1110600 -453.41719 -453.41719 -2.7877237e-06 1.7480144e-06 -8.6702181e-06 -1.4409674e-06 -453.41719 0 1110700 -453.41719 -453.41719 3.2171977e-08 4.2396508e-08 1.044768e-07 -5.0357383e-08 -453.41719 0 1110736 -453.41719 -453.41719 7.5465993e-08 8.6726837e-08 5.8160121e-08 8.151102e-08 -453.41719 0 Loop time of 1.44857 on 1 procs for 949 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 = -453.415619771 -453.417193043 -453.417193043 Force two-norm initial, final = 0.684636 1.46135e-10 Force max component initial, final = 0.556892 9.2072e-11 Final line search alpha, max atom move = 1 9.2072e-11 Iterations, force evaluations = 949 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0891 | 1.0891 | 1.0891 | 0.0 | 75.18 Neigh | 0.19913 | 0.19913 | 0.19913 | 0.0 | 13.75 Comm | 0.046173 | 0.046173 | 0.046173 | 0.0 | 3.19 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.08 Other | | 0.1129 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 252 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110736 -453.44209 -453.44209 -143.87464 -306.9272 150.33307 -275.02979 -453.44209 0 1110800 -453.44255 -453.44255 10.530969 10.312891 13.482983 7.797034 -453.44255 0 1110900 -453.44257 -453.44257 -1.1739012 -3.1524639 -3.5366352 3.1673955 -453.44257 0 1111000 -453.44257 -453.44257 -0.62910501 2.1344005 1.9471649 -5.9688804 -453.44257 0 1111100 -453.44257 -453.44257 0.15784476 0.12008565 0.12499344 0.22845519 -453.44257 0 1111200 -453.44257 -453.44257 0.00032090035 0.001056588 -0.020957693 0.020863806 -453.44257 0 1111300 -453.44257 -453.44257 -0.0010622508 -0.0010512954 0.00048627328 -0.0026217304 -453.44257 0 1111400 -453.44257 -453.44257 -0.0002927276 -0.0004152 -0.00036634974 -9.6633049e-05 -453.44257 0 Loop time of 0.979549 on 1 procs for 664 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 = -453.442089145 -453.442572976 -453.442572976 Force two-norm initial, final = 0.472125 6.3813e-07 Force max component initial, final = 0.325803 4.40797e-07 Final line search alpha, max atom move = 1 4.40797e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67824 | 0.67824 | 0.67824 | 0.0 | 69.24 Neigh | 0.19812 | 0.19812 | 0.19812 | 0.0 | 20.23 Comm | 0.026108 | 0.026108 | 0.026108 | 0.0 | 2.67 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.09 Other | | 0.07608 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 194 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111400 -453.44539 -453.44539 -17.476262 -238.56918 218.6439 -32.503504 -453.44539 0 1111500 -453.44546 -453.44546 -0.63574074 -4.0726226 -0.24850441 2.4139048 -453.44546 0 1111600 -453.44546 -453.44546 -0.45229813 -0.45314423 -0.47338445 -0.43036572 -453.44546 0 1111700 -453.44546 -453.44546 -0.12674871 -0.21081256 -0.0027437167 -0.16668986 -453.44546 0 1111800 -453.44546 -453.44546 0.18922625 0.29156293 -0.31852428 0.59464009 -453.44546 0 1111900 -453.44546 -453.44546 0.016019228 0.050131256 -0.0056300705 0.0035564987 -453.44546 0 1111948 -453.44546 -453.44546 0.023068347 0.017243544 0.040142996 0.011818503 -453.44546 0 Loop time of 0.928521 on 1 procs for 548 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 = -453.445387041 -453.445457609 -453.445457609 Force two-norm initial, final = 0.345406 5.30475e-05 Force max component initial, final = 0.253224 4.25978e-05 Final line search alpha, max atom move = 1 4.25978e-05 Iterations, force evaluations = 548 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77958 | 0.77958 | 0.77958 | 0.0 | 83.96 Neigh | 0.013019 | 0.013019 | 0.013019 | 0.0 | 1.40 Comm | 0.01642 | 0.01642 | 0.01642 | 0.0 | 1.77 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.07 Other | | 0.1187 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111948 -453.43003 -453.43003 100.98525 -149.42319 268.76449 183.61444 -453.43003 0 1112000 -453.43025 -453.43025 34.072195 34.292054 38.395201 29.529329 -453.43025 0 1112100 -453.43026 -453.43026 -0.55048189 0.75227828 5.8326284 -8.2363523 -453.43026 0 1112200 -453.43026 -453.43026 3.5442297 2.6755245 2.4328876 5.5242771 -453.43026 0 1112300 -453.43026 -453.43026 -0.0030439075 0.19863516 0.34087059 -0.54863747 -453.43026 0 1112400 -453.43026 -453.43026 -0.019984528 0.0029382826 -0.041603977 -0.021287889 -453.43026 0 1112474 -453.43026 -453.43026 -0.0010447613 0.00024961356 -0.0020836804 -0.0013002171 -453.43026 0 Loop time of 1.12895 on 1 procs for 526 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 = -453.43002662 -453.430258503 -453.430258503 Force two-norm initial, final = 0.38365 3.84417e-06 Force max component initial, final = 0.285272 2.21132e-06 Final line search alpha, max atom move = 1 2.21132e-06 Iterations, force evaluations = 526 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84617 | 0.84617 | 0.84617 | 0.0 | 74.95 Neigh | 0.14763 | 0.14763 | 0.14763 | 0.0 | 13.08 Comm | 0.036578 | 0.036578 | 0.036578 | 0.0 | 3.24 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.06 Other | | 0.09777 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 136 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112474 -453.40163 -453.40163 197.27677 -56.735135 295.82721 352.73822 -453.40163 0 1112500 -453.40225 -453.40225 -29.436395 -28.224584 -38.235591 -21.849009 -453.40225 0 1112600 -453.4023 -453.4023 8.9310332 12.316992 12.328417 2.1476908 -453.4023 0 1112700 -453.40231 -453.40231 0.15616854 -0.41098333 0.36123377 0.5182552 -453.40231 0 1112800 -453.40231 -453.40231 -0.030438021 -0.0089514753 -0.038252253 -0.044110335 -453.40231 0 1112900 -453.40231 -453.40231 1.8331307e-06 -0.00014751802 7.3926888e-05 7.9090522e-05 -453.40231 0 1113000 -453.40231 -453.40231 2.0476157e-07 2.9718334e-07 1.4159902e-07 1.7550234e-07 -453.40231 0 1113100 -453.40231 -453.40231 4.5881487e-08 7.5921538e-08 3.766804e-09 5.795612e-08 -453.40231 0 1113111 -453.40231 -453.40231 -3.4879412e-09 -8.6472897e-09 -1.5793652e-09 -2.3716885e-10 -453.40231 0 Loop time of 1.29814 on 1 procs for 637 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 = -453.40162894 -453.402309076 -453.402309076 Force two-norm initial, final = 0.501847 1.20541e-11 Force max component initial, final = 0.374421 9.18158e-12 Final line search alpha, max atom move = 1 9.18158e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0743 | 1.0743 | 1.0743 | 0.0 | 82.76 Neigh | 0.070865 | 0.070865 | 0.070865 | 0.0 | 5.46 Comm | 0.062698 | 0.062698 | 0.062698 | 0.0 | 4.83 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Other | | 0.08926 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113111 -453.36562 -453.36562 260.65542 24.490433 296.32527 461.15056 -453.36562 0 1113200 -453.36669 -453.36669 9.6456188 10.696506 14.938395 3.3019554 -453.36669 0 1113300 -453.36671 -453.36671 -3.9130699 -3.845041 -1.314972 -6.5791966 -453.36671 0 1113400 -453.36671 -453.36671 -13.161836 -6.8990711 -14.26549 -18.320949 -453.36671 0 1113500 -453.36671 -453.36671 0.19552294 -0.21906664 0.58989688 0.21573857 -453.36671 0 1113600 -453.36671 -453.36671 0.19832604 0.24814361 0.1138928 0.23294171 -453.36671 0 1113700 -453.36671 -453.36671 0.00080985476 -7.2038475e-05 0.0012634171 0.0012381856 -453.36671 0 1113746 -453.36671 -453.36671 0.0010017194 -0.00028132208 0.0017457554 0.0015407248 -453.36671 0 Loop time of 1.28559 on 1 procs for 635 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 = -453.365621139 -453.366711034 -453.366711034 Force two-norm initial, final = 0.595592 2.67464e-06 Force max component initial, final = 0.489543 1.85335e-06 Final line search alpha, max atom move = 1 1.85335e-06 Iterations, force evaluations = 635 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0201 | 1.0201 | 1.0201 | 0.0 | 79.35 Neigh | 0.12335 | 0.12335 | 0.12335 | 0.0 | 9.59 Comm | 0.055351 | 0.055351 | 0.055351 | 0.0 | 4.31 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.06 Other | | 0.08587 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 170 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113746 -453.32622 -453.32622 285.8437 84.229615 269.21591 504.08559 -453.32622 0 1113800 -453.3274 -453.3274 -35.916123 -54.733796 -11.563886 -41.450688 -453.3274 0 1113900 -453.32747 -453.32747 -13.072745 -19.517629 -18.30085 -1.3997582 -453.32747 0 1114000 -453.32747 -453.32747 3.6929995 2.3254294 -1.102845 9.8564141 -453.32747 0 1114100 -453.32747 -453.32747 -1.2904112 -1.912646 -2.4247042 0.46611671 -453.32747 0 1114200 -453.32747 -453.32747 0.070033589 0.098511134 5.5236217e-05 0.1115344 -453.32747 0 1114211 -453.32747 -453.32747 -0.023072872 -0.020919363 -0.023566649 -0.024732604 -453.32747 0 Loop time of 0.971973 on 1 procs for 465 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 = -453.326222488 -453.32747177 -453.32747177 Force two-norm initial, final = 0.627467 4.76325e-05 Force max component initial, final = 0.535186 2.6256e-05 Final line search alpha, max atom move = 1 2.6256e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73448 | 0.73448 | 0.73448 | 0.0 | 75.57 Neigh | 0.12951 | 0.12951 | 0.12951 | 0.0 | 13.32 Comm | 0.018032 | 0.018032 | 0.018032 | 0.0 | 1.86 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.06 Other | | 0.0893 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 146 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114211 -453.28649 -453.28649 305.23265 181.86548 227.64263 506.18984 -453.28649 0 1114300 -453.28768 -453.28768 -7.6834865 -8.9442143 -3.5003038 -10.605942 -453.28768 0 1114400 -453.28771 -453.28771 -4.1786712 -5.1862446 -1.2906061 -6.0591629 -453.28771 0 1114500 -453.28771 -453.28771 2.9828611 5.4737471 1.5415715 1.9332648 -453.28771 0 1114600 -453.28772 -453.28772 -0.70820225 -0.28642903 -0.7816652 -1.0565125 -453.28772 0 1114681 -453.28772 -453.28772 0.032568388 0.052974741 -0.022191447 0.066921871 -453.28772 0 Loop time of 1.05042 on 1 procs for 470 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 = -453.286491057 -453.287715797 -453.287715797 Force two-norm initial, final = 0.633599 0.000135018 Force max component initial, final = 0.537492 7.10553e-05 Final line search alpha, max atom move = 1 7.10553e-05 Iterations, force evaluations = 470 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72155 | 0.72155 | 0.72155 | 0.0 | 68.69 Neigh | 0.2025 | 0.2025 | 0.2025 | 0.0 | 19.28 Comm | 0.019554 | 0.019554 | 0.019554 | 0.0 | 1.86 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.05 Other | | 0.1062 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 180 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114681 -453.2536 -453.2536 540.77205 780.72968 232.21853 609.36794 -453.2536 0 1114700 -453.25538 -453.25538 16.61703 -21.498868 123.24738 -51.897426 -453.25538 0 1114800 -453.25565 -453.25565 -3.9027639 -0.10187646 9.5476746 -21.15409 -453.25565 0 1114900 -453.25569 -453.25569 0.20352292 0.07598325 -0.013397737 0.54798326 -453.25569 0 1115000 -453.25569 -453.25569 -0.739169 -1.2023107 0.2287598 -1.2439561 -453.25569 0 1115100 -453.25569 -453.25569 0.095974959 0.076318624 0.10610133 0.10550492 -453.25569 0 1115200 -453.25569 -453.25569 0.010633508 0.0046583117 0.024156258 0.0030859543 -453.25569 0 1115300 -453.25569 -453.25569 0.0055502097 0.0036006274 0.013087143 -3.7141085e-05 -453.25569 0 1115400 -453.25569 -453.25569 0.010608738 0.05806824 -0.030266242 0.0040242152 -453.25569 0 1115419 -453.25569 -453.25569 -0.00064295202 -0.013153258 0.0058985706 0.0053258314 -453.25569 0 Loop time of 1.58774 on 1 procs for 738 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 = -453.253602907 -453.255690982 -453.255690982 Force two-norm initial, final = 1.09164 1.67037e-05 Force max component initial, final = 0.829131 1.3965e-05 Final line search alpha, max atom move = 1 1.3965e-05 Iterations, force evaluations = 738 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2308 | 1.2308 | 1.2308 | 0.0 | 77.52 Neigh | 0.21323 | 0.21323 | 0.21323 | 0.0 | 13.43 Comm | 0.041571 | 0.041571 | 0.041571 | 0.0 | 2.62 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.06 Other | | 0.101 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 216 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115419 -453.24275 -453.24275 268.0801 332.00915 113.44519 358.78597 -453.24275 0 1115500 -453.2434 -453.2434 6.9660042 11.652536 4.2789176 4.9665589 -453.2434 0 1115600 -453.24342 -453.24342 -1.5056789 0.42979756 0.97625457 -5.9230887 -453.24342 0 1115700 -453.24342 -453.24342 0.95694519 1.9363186 2.0097467 -1.0752298 -453.24342 0 1115800 -453.24343 -453.24343 0.59455049 1.1871068 0.016452269 0.58009236 -453.24343 0 1115900 -453.24343 -453.24343 -0.014916294 -0.016551193 -0.019489036 -0.0087086539 -453.24343 0 1115962 -453.24343 -453.24343 0.013823929 0.011910674 0.018535898 0.011025215 -453.24343 0 Loop time of 1.17402 on 1 procs for 543 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 = -453.242750369 -453.243426914 -453.243426914 Force two-norm initial, final = 0.539772 2.62412e-05 Force max component initial, final = 0.381141 1.96967e-05 Final line search alpha, max atom move = 1 1.96967e-05 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83493 | 0.83493 | 0.83493 | 0.0 | 71.12 Neigh | 0.20622 | 0.20622 | 0.20622 | 0.0 | 17.57 Comm | 0.050684 | 0.050684 | 0.050684 | 0.0 | 4.32 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.06 Other | | 0.08139 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 200 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115962 -453.22528 -453.22528 164.59596 -18.246752 94.209429 417.82521 -453.22528 0 1116000 -453.22548 -453.22548 -15.303 -15.668693 -17.778198 -12.46211 -453.22548 0 1116100 -453.22549 -453.22549 -1.6432872 -1.5603368 -1.1504528 -2.2190722 -453.22549 0 1116200 -453.22549 -453.22549 0.86000836 0.69252157 0.51345377 1.3740497 -453.22549 0 1116300 -453.22549 -453.22549 -0.25493276 -0.32755587 -0.010852505 -0.42638992 -453.22549 0 1116400 -453.22549 -453.22549 0.0023887985 0.0066154875 -0.0019061483 0.0024570562 -453.22549 0 1116414 -453.22549 -453.22549 0.00092940048 0.0030657225 -0.00066912008 0.00039159902 -453.22549 0 Loop time of 0.959235 on 1 procs for 452 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 = -453.225283806 -453.225488879 -453.225488879 Force two-norm initial, final = 0.459481 5.46081e-06 Force max component initial, final = 0.44392 3.25746e-06 Final line search alpha, max atom move = 1 3.25746e-06 Iterations, force evaluations = 452 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65578 | 0.65578 | 0.65578 | 0.0 | 68.36 Neigh | 0.14612 | 0.14612 | 0.14612 | 0.0 | 15.23 Comm | 0.029529 | 0.029529 | 0.029529 | 0.0 | 3.08 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.06 Other | | 0.1271 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 122 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 : 1116414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116414 -453.20207 -453.20207 102.47154 -59.760969 28.825257 338.35034 -453.20207 0 1116500 -453.20259 -453.20259 -41.700972 -28.463401 -39.849843 -56.789672 -453.20259 0 1116600 -453.20261 -453.20261 -6.6016762 -5.447565 -7.3337688 -7.0236948 -453.20261 0 1116700 -453.20263 -453.20263 -3.6303038 -4.9771951 -4.7257977 -1.1879185 -453.20263 0 1116800 -453.20263 -453.20263 -1.3856481 -1.5847992 -1.57146 -1.0006849 -453.20263 0 1116900 -453.20263 -453.20263 -0.76958609 -0.48184928 -0.49666141 -1.3302476 -453.20263 0 1117000 -453.20263 -453.20263 -2.8558001 -3.7316872 -3.0204365 -1.8152767 -453.20263 0 1117100 -453.20263 -453.20263 -0.18563818 0.50632998 -0.64881032 -0.41443419 -453.20263 0 1117200 -453.20263 -453.20263 0.0001059336 -0.00093567222 -0.015026707 0.01628018 -453.20263 0 1117300 -453.20263 -453.20263 -0.0018776356 -0.0076849201 -0.00394394 0.0059959533 -453.20263 0 1117331 -453.20263 -453.20263 -0.00026261195 1.677851e-05 0.0041620659 -0.0049666802 -453.20263 0 Loop time of 1.95773 on 1 procs for 917 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 = -453.202066614 -453.202630042 -453.202630042 Force two-norm initial, final = 0.369588 7.06089e-06 Force max component initial, final = 0.359493 5.27614e-06 Final line search alpha, max atom move = 1 5.27614e-06 Iterations, force evaluations = 917 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 74.52 Neigh | 0.25505 | 0.25505 | 0.25505 | 0.0 | 13.03 Comm | 0.051528 | 0.051528 | 0.051528 | 0.0 | 2.63 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.013397 | 0.013397 | 0.013397 | 0.0 | 0.68 Other | | 0.1786 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 258 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117331 -453.17725 -453.17725 -425.9755 -815.19407 -208.0055 -254.72691 -453.17725 0 1117400 -453.17806 -453.17806 2.9511899 -0.55627077 -2.5500013 11.959842 -453.17806 0 1117500 -453.17809 -453.17809 -5.8935966 -7.7301759 -7.4743456 -2.4762682 -453.17809 0 1117600 -453.17812 -453.17812 10.418216 10.652818 9.0844232 11.517406 -453.17812 0 1117700 -453.17812 -453.17812 6.7497937 8.5144369 9.7606547 1.9742895 -453.17812 0 1117800 -453.17813 -453.17813 -1.225154 -2.5403151 -2.4693343 1.3341874 -453.17813 0 1117900 -453.17813 -453.17813 0.63376205 1.0004203 1.2541928 -0.35332701 -453.17813 0 1118000 -453.17813 -453.17813 -0.021027402 -0.049577241 -0.018669813 0.0051648498 -453.17813 0 1118100 -453.17813 -453.17813 -0.0051303246 0.0060661604 -0.0045827497 -0.016874385 -453.17813 0 1118200 -453.17813 -453.17813 -0.00087927797 -0.00076009647 -0.0005673146 -0.0013104228 -453.17813 0 1118203 -453.17813 -453.17813 0.015250793 0.017419402 0.020282581 0.0080503955 -453.17813 0 Loop time of 1.80762 on 1 procs for 872 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 = -453.177245671 -453.178128916 -453.178128916 Force two-norm initial, final = 0.939606 2.97462e-05 Force max component initial, final = 0.866176 2.15403e-05 Final line search alpha, max atom move = 1 2.15403e-05 Iterations, force evaluations = 872 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2497 | 1.2497 | 1.2497 | 0.0 | 69.13 Neigh | 0.36688 | 0.36688 | 0.36688 | 0.0 | 20.30 Comm | 0.051204 | 0.051204 | 0.051204 | 0.0 | 2.83 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.05 Other | | 0.1387 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 402 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118203 -453.17289 -453.17289 -303.08941 -589.20576 -185.42772 -134.63474 -453.17289 0 1118300 -453.17393 -453.17393 7.9864437 12.335425 12.082845 -0.45893932 -453.17393 0 1118400 -453.17397 -453.17397 0.16792249 1.2143701 14.040592 -14.751194 -453.17397 0 1118500 -453.17398 -453.17398 -3.0833891 -6.8644094 -6.9814425 4.5956847 -453.17398 0 1118600 -453.174 -453.174 -8.5549417 -10.136287 -10.56297 -4.9655683 -453.174 0 1118700 -453.174 -453.174 0.021881051 0.054938134 -0.027864319 0.038569336 -453.174 0 1118712 -453.174 -453.174 0.015947918 0.014993847 0.015054605 0.017795302 -453.174 0 Loop time of 1.08267 on 1 procs for 509 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 = -453.172893942 -453.174003243 -453.174003243 Force two-norm initial, final = 0.680486 6.99629e-05 Force max component initial, final = 0.625908 2.24206e-05 Final line search alpha, max atom move = 1 2.24206e-05 Iterations, force evaluations = 509 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67481 | 0.67481 | 0.67481 | 0.0 | 62.33 Neigh | 0.28323 | 0.28323 | 0.28323 | 0.0 | 26.16 Comm | 0.050165 | 0.050165 | 0.050165 | 0.0 | 4.63 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.05 Other | | 0.07377 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 324 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118712 -453.17253 -453.17253 -128.37627 -205.41386 -169.77567 -9.9392833 -453.17253 0 1118800 -453.17311 -453.17311 -24.982648 -41.398968 -39.511613 5.9626382 -453.17311 0 1118900 -453.17312 -453.17312 3.1335112 4.2557993 4.1733899 0.97134432 -453.17312 0 1119000 -453.17313 -453.17313 2.5052875 2.9964739 3.1903117 1.329077 -453.17313 0 1119100 -453.17314 -453.17314 2.9157597 9.6232894 6.9733517 -7.8493622 -453.17314 0 1119200 -453.17314 -453.17314 2.7772823 3.4696713 3.4531744 1.4090012 -453.17314 0 1119300 -453.17314 -453.17314 -0.37052092 -0.041659112 -1.1836101 0.11370641 -453.17314 0 1119400 -453.17315 -453.17315 -2.1091662 4.5880722 -5.8627382 -5.0528326 -453.17315 0 1119500 -453.17315 -453.17315 0.030577951 0.0068792549 0.082991971 0.0018626283 -453.17315 0 1119600 -453.17315 -453.17315 0.14709219 -0.029565337 0.17551402 0.29532787 -453.17315 0 1119700 -453.17315 -453.17315 0.016862085 0.015874448 0.031339308 0.0033725001 -453.17315 0 1119800 -453.17315 -453.17315 -0.0092948424 0.021681375 -0.010524933 -0.039040969 -453.17315 0 1119861 -453.17315 -453.17315 0.0012803321 -0.00523143 0.0031746421 0.0058977841 -453.17315 0 Loop time of 1.36204 on 1 procs for 1149 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 = -453.172530742 -453.173146023 -453.173146023 Force two-norm initial, final = 0.296899 1.04234e-05 Force max component initial, final = 0.218168 6.26316e-06 Final line search alpha, max atom move = 1 6.26316e-06 Iterations, force evaluations = 1149 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0252 | 1.0252 | 1.0252 | 0.0 | 75.27 Neigh | 0.18125 | 0.18125 | 0.18125 | 0.0 | 13.31 Comm | 0.042122 | 0.042122 | 0.042122 | 0.0 | 3.09 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.08 Other | | 0.1122 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 326 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119861 -453.17042 -453.17042 -63.482643 -123.42788 -164.37484 97.354788 -453.17042 0 1119900 -453.17121 -453.17121 24.208727 16.963089 28.435757 27.227335 -453.17121 0 1120000 -453.17207 -453.17207 -13.910081 -28.758475 -55.807214 42.835445 -453.17207 0 1120100 -453.17224 -453.17224 1.4279331 2.6720538 3.3276099 -1.7158644 -453.17224 0 1120200 -453.17229 -453.17229 2.924549 -6.3545083 -6.8756177 22.003773 -453.17229 0 1120300 -453.1723 -453.1723 0.0027681873 -2.1191187 -2.0839707 4.2113939 -453.1723 0 1120400 -453.17235 -453.17235 -2.3310546 -1.7230325 -1.7086455 -3.5614857 -453.17235 0 1120500 -453.17235 -453.17235 -9.2242194 -8.5442269 -9.4498492 -9.678582 -453.17235 0 1120600 -453.17235 -453.17235 0.40795768 -0.43308149 0.27889791 1.3780566 -453.17235 0 1120700 -453.17235 -453.17235 -2.2539172 1.9111519 -2.121584 -6.5513196 -453.17235 0 1120800 -453.17235 -453.17235 0.019316019 0.033546914 0.0052822822 0.019118861 -453.17235 0 1120900 -453.17235 -453.17235 0.030720715 0.046040802 0.07643968 -0.030318338 -453.17235 0 1121000 -453.17235 -453.17235 -0.0029288204 0.010231912 -0.0097303622 -0.0092880109 -453.17235 0 1121100 -453.17235 -453.17235 -0.00093219438 0.0012930793 -0.0023764821 -0.0017131803 -453.17235 0 1121200 -453.17235 -453.17235 -0.00014381832 -0.00028955339 -3.7923213e-05 -0.00010397835 -453.17235 0 1121300 -453.17235 -453.17235 2.7192526e-06 2.672507e-06 2.1789017e-06 3.3063491e-06 -453.17235 0 1121400 -453.17235 -453.17235 -3.036875e-09 3.3828256e-08 -4.1120464e-08 -1.8184174e-09 -453.17235 0 1121500 -453.17235 -453.17235 -3.8176332e-08 -3.935873e-08 -3.3933953e-08 -4.1236313e-08 -453.17235 0 1121553 -453.17235 -453.17235 6.7557931e-08 1.094681e-07 3.3580352e-08 5.9625338e-08 -453.17235 0 Loop time of 1.65457 on 1 procs for 1692 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 = -453.170424524 -453.172352636 -453.172352636 Force two-norm initial, final = 0.255899 1.37242e-10 Force max component initial, final = 0.174568 1.16195e-10 Final line search alpha, max atom move = 1 1.16195e-10 Iterations, force evaluations = 1692 3437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1717 | 1.1717 | 1.1717 | 0.0 | 70.82 Neigh | 0.26332 | 0.26332 | 0.26332 | 0.0 | 15.91 Comm | 0.059222 | 0.059222 | 0.059222 | 0.0 | 3.58 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.02 Modify | 0.0017188 | 0.0017188 | 0.0017188 | 0.0 | 0.10 Other | | 0.1583 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 591 Dangerous builds = 459 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121553 -453.16844 -453.16844 -134.03151 -43.555608 -280.60157 -77.937356 -453.16844 0 1121600 -453.16884 -453.16884 5.9815718 7.074738 5.9657311 4.9042463 -453.16884 0 1121700 -453.16887 -453.16887 1.4945266 -0.0092847349 -0.10657134 4.5994358 -453.16887 0 1121800 -453.16889 -453.16889 -0.14362645 -1.0401645 -1.6044865 2.2137716 -453.16889 0 1121900 -453.16889 -453.16889 -0.26868569 -0.13423708 -0.20771783 -0.46410217 -453.16889 0 1122000 -453.16889 -453.16889 0.011112091 0.058299767 -0.030729101 0.0057656077 -453.16889 0 1122100 -453.16889 -453.16889 0.033639569 -0.02332601 0.037014271 0.087230448 -453.16889 0 1122200 -453.16889 -453.16889 0.012248188 0.021391742 0.013697556 0.0016552661 -453.16889 0 1122300 -453.16889 -453.16889 0.014336986 0.040145446 0.017131247 -0.014265736 -453.16889 0 1122358 -453.16889 -453.16889 0.0071954613 0.0038615479 0.014915211 0.0028096252 -453.16889 0 Loop time of 0.728373 on 1 procs for 805 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 = -453.168442214 -453.168888204 -453.168888204 Force two-norm initial, final = 0.322446 1.84578e-05 Force max component initial, final = 0.297918 1.58358e-05 Final line search alpha, max atom move = 1 1.58358e-05 Iterations, force evaluations = 805 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58453 | 0.58453 | 0.58453 | 0.0 | 80.25 Neigh | 0.060469 | 0.060469 | 0.060469 | 0.0 | 8.30 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 3.13 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.10 Other | | 0.05973 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 150 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122358 -453.15681 -453.15681 -82.379278 49.758273 -283.45639 -13.439718 -453.15681 0 1122400 -453.15796 -453.15796 7.1275815 -72.9653 153.59818 -59.250132 -453.15796 0 1122500 -453.1589 -453.1589 6.5784366 -36.905581 -65.698782 122.33967 -453.1589 0 1122600 -453.1591 -453.1591 -10.124062 -14.497116 -14.686179 -1.1888895 -453.1591 0 1122700 -453.15924 -453.15924 -20.189431 -30.489534 -31.565864 1.4871047 -453.15924 0 1122800 -453.15936 -453.15936 -34.143558 1.6966647 15.820686 -119.94803 -453.15936 0 1122900 -453.15961 -453.15961 1.4491881 46.009888 37.770234 -79.432557 -453.15961 0 1123000 -453.15971 -453.15971 -12.370476 -18.035544 -18.378999 -0.69688554 -453.15971 0 1123100 -453.15973 -453.15973 0.94926563 -4.3826565 -4.7530325 11.983486 -453.15973 0 1123200 -453.15975 -453.15975 0.37782365 2.1366981 2.2651884 -3.2684156 -453.15975 0 1123300 -453.15976 -453.15976 -10.80453 -2.52943 -1.8560622 -28.028099 -453.15976 0 1123400 -453.15979 -453.15979 18.17406 16.622602 16.225139 21.67444 -453.15979 0 1123500 -453.1598 -453.1598 1.2484263 1.7541131 -10.239744 12.23091 -453.1598 0 1123600 -453.15981 -453.15981 -1.8634202 -0.99784684 -0.98715172 -3.605262 -453.15981 0 1123700 -453.15981 -453.15981 -1.3271638 -0.31310967 -0.23270845 -3.4356733 -453.15981 0 1123800 -453.15981 -453.15981 2.3870894 1.7073845 2.9180864 2.5357974 -453.15981 0 1123900 -453.15981 -453.15981 5.1456244 3.2172993 5.7045814 6.5149925 -453.15981 0 1124000 -453.15981 -453.15981 -3.6794069 -2.6494259 -2.3700866 -6.018708 -453.15981 0 1124100 -453.15981 -453.15981 -0.23226554 -0.25688381 -0.19255699 -0.24735581 -453.15981 0 1124200 -453.15981 -453.15981 0.039911673 0.055095529 0.014722435 0.049917055 -453.15981 0 1124289 -453.15981 -453.15981 -0.0035277451 -0.0072459863 0.0017288222 -0.0050660711 -453.15981 0 Loop time of 3.93731 on 1 procs for 1931 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 = -453.156809349 -453.159814205 -453.159814205 Force two-norm initial, final = 0.31252 9.64951e-06 Force max component initial, final = 0.300904 7.68922e-06 Final line search alpha, max atom move = 1 7.68922e-06 Iterations, force evaluations = 1931 3964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4134 | 2.4134 | 2.4134 | 0.0 | 61.30 Neigh | 1.0748 | 1.0748 | 1.0748 | 0.0 | 27.30 Comm | 0.16074 | 0.16074 | 0.16074 | 0.0 | 4.08 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.01 Modify | 0.002476 | 0.002476 | 0.002476 | 0.0 | 0.06 Other | | 0.2855 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 1349 Dangerous builds = 1070 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124289 -453.15572 -453.15572 98.907108 200.52401 -179.98763 276.18494 -453.15572 0 1124300 -453.15623 -453.15623 46.666455 -0.20300959 75.197708 65.004667 -453.15623 0 1124400 -453.15665 -453.15665 -21.330655 -19.207436 -27.447116 -17.337413 -453.15665 0 1124500 -453.1567 -453.1567 -11.888617 -5.4629957 -5.8825062 -24.320349 -453.1567 0 1124600 -453.15672 -453.15672 3.8694686 7.6829055 5.0285073 -1.1030069 -453.15672 0 1124700 -453.15709 -453.15709 5.257006 -22.177605 16.416549 21.532073 -453.15709 0 1124800 -453.15725 -453.15725 -0.21488765 -7.629272 -15.525273 22.509882 -453.15725 0 1124900 -453.15729 -453.15729 -5.4789265 2.2445027 5.1500898 -23.831372 -453.15729 0 1125000 -453.1573 -453.1573 -6.1229733 -5.3421611 -4.8989492 -8.1278097 -453.1573 0 1125100 -453.15731 -453.15731 -4.0492986 -0.11126142 3.9898949 -16.026529 -453.15731 0 1125200 -453.15731 -453.15731 -2.3761274 -3.0646854 -3.3206531 -0.74304374 -453.15731 0 1125300 -453.15732 -453.15732 1.9463284 -3.6704501 2.8213963 6.6880389 -453.15732 0 1125400 -453.15732 -453.15732 -1.7879912 -9.4572467 -12.886924 16.980197 -453.15732 0 1125500 -453.15733 -453.15733 0.76873924 0.4231611 1.7599542 0.12310243 -453.15733 0 1125600 -453.15733 -453.15733 0.3874431 -0.39549656 1.2092503 0.34857553 -453.15733 0 1125700 -453.15733 -453.15733 -0.062966257 -0.14769291 -0.077987328 0.036781462 -453.15733 0 1125800 -453.15733 -453.15733 -0.02029979 -0.041327489 -0.015139829 -0.0044320535 -453.15733 0 1125900 -453.15733 -453.15733 -0.007339494 -0.0063795424 -0.0098561801 -0.0057827594 -453.15733 0 1125936 -453.15733 -453.15733 -0.01337423 -0.016260021 -0.0046198041 -0.019242865 -453.15733 0 Loop time of 2.81657 on 1 procs for 1647 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 = -453.155722503 -453.157329355 -453.157329355 Force two-norm initial, final = 0.415574 2.77542e-05 Force max component initial, final = 0.293134 2.04192e-05 Final line search alpha, max atom move = 1 2.04192e-05 Iterations, force evaluations = 1647 3341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8937 | 1.8937 | 1.8937 | 0.0 | 67.23 Neigh | 0.58195 | 0.58195 | 0.58195 | 0.0 | 20.66 Comm | 0.091788 | 0.091788 | 0.091788 | 0.0 | 3.26 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Modify | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 0.07 Other | | 0.2467 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 911 Dangerous builds = 674 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125936 -453.15278 -453.15278 12.812674 231.85379 -159.0611 -34.354674 -453.15278 0 1126000 -453.15502 -453.15502 14.353854 0.55420078 -7.6234443 50.130805 -453.15502 0 1126100 -453.15552 -453.15552 -26.554786 -35.174394 -36.211565 -8.2783978 -453.15552 0 1126200 -453.15786 -453.15786 25.704063 47.027003 60.136901 -30.051716 -453.15786 0 1126300 -453.15827 -453.15827 -40.904723 -31.053338 -13.680444 -77.980387 -453.15827 0 1126400 -453.15838 -453.15838 -78.912083 -51.390164 -30.56569 -154.7804 -453.15838 0 1126500 -453.1585 -453.1585 -61.84634 -47.64244 -76.375455 -61.521124 -453.1585 0 1126600 -453.15856 -453.15856 1.4099054 -1.7808756 -4.0415519 10.052144 -453.15856 0 1126700 -453.15884 -453.15884 -7.5132373 -4.737016 -2.9609105 -14.841785 -453.15884 0 1126800 -453.159 -453.159 21.223428 37.088988 37.283901 -10.702604 -453.159 0 1126900 -453.15902 -453.15902 -6.9273941 -9.8630585 -9.9022874 -1.0168363 -453.15902 0 1127000 -453.15903 -453.15903 -0.43796896 -0.97234855 -1.471403 1.1298447 -453.15903 0 1127100 -453.15903 -453.15903 -0.56796994 -1.4839878 -1.4862075 1.2662855 -453.15903 0 1127200 -453.15904 -453.15904 0.06044241 0.14289547 -0.076177025 0.11460878 -453.15904 0 1127300 -453.15904 -453.15904 4.0657217 4.5257831 4.7893561 2.882026 -453.15904 0 1127400 -453.15904 -453.15904 0.0034002961 0.017708305 0.034022624 -0.041530041 -453.15904 0 1127500 -453.15904 -453.15904 -0.0033349952 4.941069e-05 -0.015234204 0.0051798076 -453.15904 0 1127595 -453.15904 -453.15904 -3.5312341e-05 0.00019798452 -0.00055052655 0.00024660501 -453.15904 0 Loop time of 3.05024 on 1 procs for 1659 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 = -453.15277511 -453.159036063 -453.159036063 Force two-norm initial, final = 0.315856 6.96e-07 Force max component initial, final = 0.246117 5.84732e-07 Final line search alpha, max atom move = 1 5.84732e-07 Iterations, force evaluations = 1659 3416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7803 | 1.7803 | 1.7803 | 0.0 | 58.37 Neigh | 0.90395 | 0.90395 | 0.90395 | 0.0 | 29.64 Comm | 0.10467 | 0.10467 | 0.10467 | 0.0 | 3.43 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.01 Modify | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.07 Other | | 0.2587 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 1210 Dangerous builds = 948 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127595 -453.15711 -453.15711 -259.34218 101.50238 -169.72534 -709.80356 -453.15711 0 1127600 -453.15728 -453.15728 36.491559 73.159278 77.626834 -41.311435 -453.15728 0 1127700 -453.15789 -453.15789 -50.621582 -55.963368 -57.746827 -38.154552 -453.15789 0 1127800 -453.15795 -453.15795 -16.147788 -18.672972 -20.648712 -9.1216803 -453.15795 0 1127900 -453.15797 -453.15797 4.1541398 3.4592539 9.9091697 -0.9060041 -453.15797 0 1128000 -453.15797 -453.15797 0.30253548 0.35527806 0.53466259 0.01766578 -453.15797 0 1128100 -453.15797 -453.15797 -0.014779287 -0.25833149 -0.10245983 0.31645345 -453.15797 0 1128200 -453.15797 -453.15797 0.097722339 0.17687734 -0.12124921 0.23753889 -453.15797 0 1128300 -453.15797 -453.15797 -0.068707016 0.090501098 0.27694279 -0.57356494 -453.15797 0 1128400 -453.15797 -453.15797 -0.079368667 -0.091282841 -0.054823341 -0.091999819 -453.15797 0 1128500 -453.15797 -453.15797 -0.00074461288 -0.0012910248 0.0017903635 -0.0027331774 -453.15797 0 1128504 -453.15797 -453.15797 -8.344953e-05 0.0050497729 -0.0091899588 0.0038898373 -453.15797 0 Loop time of 1.6634 on 1 procs for 909 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 = -453.157106982 -453.157969742 -453.157969742 Force two-norm initial, final = 0.788117 1.38671e-05 Force max component initial, final = 0.753653 9.75625e-06 Final line search alpha, max atom move = 1 9.75625e-06 Iterations, force evaluations = 909 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.236 | 1.236 | 1.236 | 0.0 | 74.30 Neigh | 0.22716 | 0.22716 | 0.22716 | 0.0 | 13.66 Comm | 0.062663 | 0.062663 | 0.062663 | 0.0 | 3.77 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.06 Other | | 0.1363 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 269 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128504 -453.13422 -453.13422 258.30688 345.77825 38.76167 390.38071 -453.13422 0 1128600 -453.13602 -453.13602 39.404514 71.72108 68.861675 -22.369211 -453.13602 0 1128700 -453.13613 -453.13613 -19.193697 -16.667417 -26.9658 -13.947875 -453.13613 0 1128800 -453.1362 -453.1362 -40.924939 -43.577424 -59.795192 -19.4022 -453.1362 0 1128900 -453.13629 -453.13629 4.8800875 5.9781683 5.9327309 2.7293633 -453.13629 0 1129000 -453.13631 -453.13631 -3.7583565 -1.3731216 -1.3472159 -8.554732 -453.13631 0 1129100 -453.13645 -453.13645 6.4922427 2.7862733 3.4809499 13.209505 -453.13645 0 1129200 -453.13652 -453.13652 -4.9591979 -21.040113 -15.378878 21.541397 -453.13652 0 1129300 -453.13653 -453.13653 -8.3182083 -6.6972129 -7.4922765 -10.765136 -453.13653 0 1129400 -453.13654 -453.13654 -6.4900299 -3.5979389 -5.0572841 -10.814867 -453.13654 0 1129500 -453.13654 -453.13654 -8.4217705 -5.9016203 -7.032395 -12.331296 -453.13654 0 1129600 -453.13654 -453.13654 -0.12359204 0.3292794 -0.098864117 -0.6011914 -453.13654 0 1129700 -453.13654 -453.13654 4.5099988 6.0401701 4.3847024 3.105124 -453.13654 0 1129800 -453.13654 -453.13654 0.018160423 0.01701313 0.015048145 0.022419996 -453.13654 0 1129900 -453.13654 -453.13654 -0.00025162197 0.004459021 -0.00017039904 -0.0050434878 -453.13654 0 1130000 -453.13654 -453.13654 0.00097060594 0.0011305321 0.0002022926 0.0015789932 -453.13654 0 1130100 -453.13654 -453.13654 4.1329471e-06 8.2182671e-06 5.1210854e-06 -9.4051137e-07 -453.13654 0 1130200 -453.13654 -453.13654 5.3486615e-06 1.2798156e-05 1.0155818e-05 -6.9079898e-06 -453.13654 0 1130300 -453.13654 -453.13654 -2.466834e-07 -5.2141254e-07 -6.4323034e-07 4.2459267e-07 -453.13654 0 1130400 -453.13654 -453.13654 -3.0474258e-08 -2.8524728e-08 -2.7351037e-08 -3.5547009e-08 -453.13654 0 1130448 -453.13654 -453.13654 -4.2633072e-08 -8.4167359e-08 -5.9735052e-08 1.6003196e-08 -453.13654 0 Loop time of 2.7328 on 1 procs for 1944 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 = -453.134219305 -453.136544939 -453.136544939 Force two-norm initial, final = 0.574611 1.11197e-10 Force max component initial, final = 0.414439 8.94127e-11 Final line search alpha, max atom move = 1 8.94127e-11 Iterations, force evaluations = 1944 3916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8619 | 1.8619 | 1.8619 | 0.0 | 68.13 Neigh | 0.53312 | 0.53312 | 0.53312 | 0.0 | 19.51 Comm | 0.10616 | 0.10616 | 0.10616 | 0.0 | 3.88 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.02 Modify | 0.0026159 | 0.0026159 | 0.0026159 | 0.0 | 0.10 Other | | 0.2286 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 952 Dangerous builds = 751 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130448 -453.0944 -453.0944 109.99387 332.09369 -78.12907 76.016995 -453.0944 0 1130500 -453.09571 -453.09571 -9.3212301 -5.4862106 -11.980856 -10.496624 -453.09571 0 1130600 -453.09573 -453.09573 0.75276737 -4.9572935 -4.4895922 11.705188 -453.09573 0 1130700 -453.09574 -453.09574 -2.6737635 -2.6692842 -2.698573 -2.6534332 -453.09574 0 1130800 -453.09574 -453.09574 -0.15116358 -0.024569108 -0.10563692 -0.32328472 -453.09574 0 1130900 -453.09574 -453.09574 -0.012998085 -0.0121903 -0.015984663 -0.010819292 -453.09574 0 1131000 -453.09574 -453.09574 -0.025116195 0.020845512 -0.0091385971 -0.087055498 -453.09574 0 1131100 -453.09574 -453.09574 -0.064192147 -0.10349071 -0.077051353 -0.012034373 -453.09574 0 1131200 -453.09574 -453.09574 -0.020076026 0.011952404 -0.040081243 -0.03209924 -453.09574 0 1131300 -453.09574 -453.09574 -0.004482552 -0.011802117 0.0020178803 -0.0036634189 -453.09574 0 1131400 -453.09574 -453.09574 -0.00085196181 -0.0014490007 -0.00085030212 -0.00025658261 -453.09574 0 1131500 -453.09574 -453.09574 -0.00073844705 0.0019983178 -0.0025617536 -0.0016519054 -453.09574 0 1131600 -453.09574 -453.09574 7.4337535e-06 7.677065e-06 7.0560484e-06 7.568147e-06 -453.09574 0 1131700 -453.09574 -453.09574 1.0409186e-07 -4.0751369e-08 2.1544054e-07 1.375864e-07 -453.09574 0 1131800 -453.09574 -453.09574 1.2015165e-08 1.8245306e-08 3.8890279e-09 1.3911162e-08 -453.09574 0 1131808 -453.09574 -453.09574 -1.2960947e-09 1.0109209e-09 6.9541891e-09 -1.1853394e-08 -453.09574 0 Loop time of 1.26563 on 1 procs for 1360 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.094403595 -453.095736758 -453.095736758 Force two-norm initial, final = 0.405015 1.65086e-11 Force max component initial, final = 0.352692 1.25894e-11 Final line search alpha, max atom move = 1 1.25894e-11 Iterations, force evaluations = 1360 2726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.026 | 1.026 | 1.026 | 0.0 | 81.06 Neigh | 0.066433 | 0.066433 | 0.066433 | 0.0 | 5.25 Comm | 0.041391 | 0.041391 | 0.041391 | 0.0 | 3.27 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 0.12 Other | | 0.1301 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 156 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131808 -453.0309 -453.0309 278.5892 303.16663 58.310477 474.29049 -453.0309 0 1131900 -453.03436 -453.03436 -41.857014 -25.356373 -7.2342499 -92.980419 -453.03436 0 1132000 -453.03446 -453.03446 -5.6185927 -23.574849 -5.711225 12.430296 -453.03446 0 1132100 -453.03448 -453.03448 11.677379 -31.486968 53.261595 13.257511 -453.03448 0 1132200 -453.03449 -453.03449 -5.8516959 -6.7039346 -10.553091 -0.29806178 -453.03449 0 1132300 -453.0345 -453.0345 -0.022775992 0.14480234 0.05769173 -0.27082205 -453.0345 0 1132400 -453.0345 -453.0345 1.3063246 1.0420518 1.8354179 1.0415042 -453.0345 0 1132500 -453.0345 -453.0345 -0.76686108 -0.90631266 -0.61628334 -0.77798725 -453.0345 0 1132600 -453.0345 -453.0345 -0.01858772 -0.03453049 -0.00021792666 -0.021014744 -453.0345 0 1132700 -453.0345 -453.0345 0.0014232764 -0.024454025 0.009053275 0.019670579 -453.0345 0 1132800 -453.0345 -453.0345 0.01525901 0.020693519 0.013138007 0.011945503 -453.0345 0 1132900 -453.0345 -453.0345 -0.00025801956 -7.4304256e-05 0.00063302738 -0.0013327818 -453.0345 0 1133000 -453.0345 -453.0345 0.00038684724 0.00039931113 0.00046261813 0.00029861244 -453.0345 0 1133048 -453.0345 -453.0345 1.1935298e-07 1.2636049e-06 -2.6986633e-07 -6.3567964e-07 -453.0345 0 Loop time of 1.61592 on 1 procs for 1240 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 = -453.030902267 -453.034504289 -453.034504289 Force two-norm initial, final = 0.642262 1.78266e-09 Force max component initial, final = 0.503748 1.34253e-09 Final line search alpha, max atom move = 1 1.34253e-09 Iterations, force evaluations = 1240 2489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2352 | 1.2352 | 1.2352 | 0.0 | 76.44 Neigh | 0.13788 | 0.13788 | 0.13788 | 0.0 | 8.53 Comm | 0.051729 | 0.051729 | 0.051729 | 0.0 | 3.20 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.08 Other | | 0.1896 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 309 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133048 -452.95455 -452.95455 504.25253 291.44865 252.28839 969.02054 -452.95455 0 1133100 -452.95894 -452.95894 48.122716 60.423214 31.914744 52.03019 -452.95894 0 1133200 -452.95908 -452.95908 -14.135658 -15.116339 -14.953395 -12.33724 -452.95908 0 1133300 -452.95908 -452.95908 -0.76727748 -0.36147236 -0.36898637 -1.5713737 -452.95908 0 1133400 -452.95908 -452.95908 -1.1297319 -1.4931729 -1.1471838 -0.74883913 -452.95908 0 1133500 -452.95909 -452.95909 -0.21532839 -0.14122912 -0.20116861 -0.30358743 -452.95909 0 1133600 -452.95909 -452.95909 0.56091785 0.32846188 0.54517358 0.80911809 -452.95909 0 1133700 -452.95909 -452.95909 0.0087020122 0.050939167 0.017794581 -0.042627711 -452.95909 0 1133800 -452.95909 -452.95909 0.0088221745 0.00510376 0.015953517 0.0054092467 -452.95909 0 1133900 -452.95909 -452.95909 0.0030413127 0.0021917478 0.0034555966 0.0034765937 -452.95909 0 1133948 -452.95909 -452.95909 0.00024895354 -0.00076059652 0.0014884001 1.9057035e-05 -452.95909 0 Loop time of 1.08547 on 1 procs for 900 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 = -452.954547755 -452.959088183 -452.959088183 Force two-norm initial, final = 1.14378 1.8971e-06 Force max component initial, final = 1.02945 1.58158e-06 Final line search alpha, max atom move = 1 1.58158e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79557 | 0.79557 | 0.79557 | 0.0 | 73.29 Neigh | 0.13441 | 0.13441 | 0.13441 | 0.0 | 12.38 Comm | 0.056453 | 0.056453 | 0.056453 | 0.0 | 5.20 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.09 Other | | 0.09787 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 240 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133948 -452.87043 -452.87043 660.13534 532.59103 394.77498 1053.04 -452.87043 0 1134000 -452.87701 -452.87701 -10.167783 8.7735106 -15.454132 -23.822728 -452.87701 0 1134100 -452.87733 -452.87733 -4.8903102 -14.519086 19.632572 -19.784416 -452.87733 0 1134200 -452.87736 -452.87736 0.16837685 -0.18706772 0.5133151 0.17888318 -452.87736 0 1134300 -452.87736 -452.87736 -2.0916818 -0.12604522 0.58557233 -6.7345724 -452.87736 0 1134400 -452.87736 -452.87736 -7.3687472 -11.836835 -4.8080077 -5.4613992 -452.87736 0 1134438 -452.87736 -452.87736 0.53941502 1.3593153 1.246352 -0.98742216 -452.87736 0 Loop time of 0.678289 on 1 procs for 490 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.870427956 -452.877360109 -452.877360109 Force two-norm initial, final = 1.36154 0.00248294 Force max component initial, final = 1.11892 0.00144487 Final line search alpha, max atom move = 1 0.00144487 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50992 | 0.50992 | 0.50992 | 0.0 | 75.18 Neigh | 0.091501 | 0.091501 | 0.091501 | 0.0 | 13.49 Comm | 0.019016 | 0.019016 | 0.019016 | 0.0 | 2.80 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.08 Other | | 0.05722 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 229 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134438 -452.80185 -452.80185 653.62989 544.72088 392.27065 1023.8981 -452.80185 0 1134500 -452.80813 -452.80813 -0.56104217 -9.4363207 -11.765675 19.518869 -452.80813 0 1134600 -452.80823 -452.80823 0.47541782 -0.87150991 -0.8801914 3.1779548 -452.80823 0 1134700 -452.80825 -452.80825 -6.1417618 -0.46196572 0.37155605 -18.334876 -452.80825 0 1134800 -452.80825 -452.80825 0.33531613 0.35612285 0.35825352 0.29157202 -452.80825 0 1134900 -452.80825 -452.80825 0.72024337 0.42535866 0.67587758 1.0594939 -452.80825 0 1135000 -452.80825 -452.80825 0.50264426 0.44420487 0.46818024 0.59554768 -452.80825 0 1135100 -452.80825 -452.80825 -0.013298913 0.0093460501 0.0023432995 -0.051586088 -452.80825 0 1135200 -452.80825 -452.80825 -2.747486e-05 -8.1967807e-05 -3.1686445e-05 3.1229673e-05 -452.80825 0 1135300 -452.80825 -452.80825 -5.8372075e-06 -5.8867463e-06 -5.423265e-06 -6.201611e-06 -452.80825 0 1135400 -452.80825 -452.80825 3.1673444e-09 8.5076167e-08 -2.7760133e-08 -4.7814001e-08 -452.80825 0 1135472 -452.80825 -452.80825 3.0173658e-08 5.0800549e-09 3.9160991e-08 4.6279926e-08 -452.80825 0 Loop time of 1.46615 on 1 procs for 1034 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 = -452.801853996 -452.808251981 -452.808251981 Force two-norm initial, final = 1.33935 6.76405e-11 Force max component initial, final = 1.08839 4.91948e-11 Final line search alpha, max atom move = 1 4.91948e-11 Iterations, force evaluations = 1034 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0517 | 1.0517 | 1.0517 | 0.0 | 71.73 Neigh | 0.22191 | 0.22191 | 0.22191 | 0.0 | 15.14 Comm | 0.077698 | 0.077698 | 0.077698 | 0.0 | 5.30 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.08 Other | | 0.1135 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 214 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135472 -452.73139 -452.73139 329.2331 35.401416 147.26442 805.03345 -452.73139 0 1135500 -452.73465 -452.73465 -102.59874 -98.248953 -116.34373 -93.203543 -452.73465 0 1135600 -452.73509 -452.73509 1.4352601 -37.786197 32.156552 9.9354251 -452.73509 0 1135700 -452.73511 -452.73511 -1.195428 -0.70512987 -0.41126946 -2.4698846 -452.73511 0 1135800 -452.73512 -452.73512 0.54550289 0.75021651 0.45334646 0.43294569 -452.73512 0 1135900 -452.73512 -452.73512 0.014486301 0.016634695 0.0014216707 0.025402536 -452.73512 0 1136000 -452.73512 -452.73512 0.0062106599 -0.01202857 0.017864878 0.012795671 -452.73512 0 1136031 -452.73512 -452.73512 -0.0018936733 0.00038172007 -0.0038733997 -0.0021893401 -452.73512 0 Loop time of 1.17738 on 1 procs for 559 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 = -452.731385744 -452.735120184 -452.735120184 Force two-norm initial, final = 0.904134 5.96895e-06 Force max component initial, final = 0.856037 4.11957e-06 Final line search alpha, max atom move = 1 4.11957e-06 Iterations, force evaluations = 559 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80019 | 0.80019 | 0.80019 | 0.0 | 67.96 Neigh | 0.20758 | 0.20758 | 0.20758 | 0.0 | 17.63 Comm | 0.051993 | 0.051993 | 0.051993 | 0.0 | 4.42 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.05 Other | | 0.1168 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 220 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136031 -452.73515 -452.73515 -0.17940065 -0.10946175 0.11423866 -0.54297886 -452.73515 0 1136100 -452.73515 -452.73515 -0.19115335 -0.15511795 -0.22541944 -0.19292264 -452.73515 0 1136200 -452.73515 -452.73515 -0.11834832 -0.15487307 -0.11152872 -0.088643176 -452.73515 0 1136262 -452.73515 -452.73515 -0.02983806 -0.020687791 -0.045272616 -0.023553773 -452.73515 0 Loop time of 0.356012 on 1 procs for 231 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 = -452.735153508 -452.735154073 -452.735154073 Force two-norm initial, final = 0.00301706 6.43828e-05 Force max component initial, final = 0.00108404 4.81502e-05 Final line search alpha, max atom move = 1 4.81502e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30293 | 0.30293 | 0.30293 | 0.0 | 85.09 Neigh | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.19 Comm | 0.0055265 | 0.0055265 | 0.0055265 | 0.0 | 1.55 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.07 Other | | 0.04659 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 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 : 1136262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136262 -452.65887 -452.65887 325.70109 59.594644 156.54122 760.96742 -452.65887 0 1136300 -452.66184 -452.66184 146.20508 112.70532 121.23607 204.67383 -452.66184 0 1136400 -452.6621 -452.6621 -2.9395561 -2.0830824 -2.0412247 -4.6943614 -452.6621 0 1136500 -452.6621 -452.6621 -1.2479164 -1.3651752 -1.0695849 -1.3089891 -452.6621 0 1136600 -452.6621 -452.6621 0.46869328 0.52463997 0.23701968 0.6444202 -452.6621 0 1136700 -452.6621 -452.6621 -0.016878725 -0.011868878 -0.03702334 -0.0017439573 -452.6621 0 1136800 -452.6621 -452.6621 -0.0063905666 -0.0042042351 -0.0078763948 -0.0070910699 -452.6621 0 1136900 -452.6621 -452.6621 -0.0053410432 -0.0023086775 -0.0070102027 -0.0067042494 -452.6621 0 1137000 -452.6621 -452.6621 -0.0059007957 -0.0065413101 -0.0049681188 -0.0061929583 -452.6621 0 1137100 -452.6621 -452.6621 1.9342255e-05 1.6341554e-05 2.1855184e-05 1.9830028e-05 -452.6621 0 1137200 -452.6621 -452.6621 -4.9780627e-07 -8.727959e-08 -1.2436193e-07 -1.2817773e-06 -452.6621 0 1137300 -452.6621 -452.6621 -4.7478768e-09 -1.4323306e-08 1.7481485e-08 -1.7401809e-08 -452.6621 0 1137400 -452.6621 -452.6621 4.3438493e-09 -1.5044521e-08 2.0536138e-08 7.539931e-09 -452.6621 0 1137473 -452.6621 -452.6621 -1.8368293e-10 -3.4885892e-09 4.2778728e-10 2.5097532e-09 -452.6621 0 Loop time of 1.56991 on 1 procs for 1211 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 = -452.658865924 -452.662102133 -452.662102133 Force two-norm initial, final = 0.858997 5.11452e-12 Force max component initial, final = 0.809336 3.71165e-12 Final line search alpha, max atom move = 1 3.71165e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 77.84 Neigh | 0.12368 | 0.12368 | 0.12368 | 0.0 | 7.88 Comm | 0.061092 | 0.061092 | 0.061092 | 0.0 | 3.89 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.08 Other | | 0.1618 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 160 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137473 -452.59003 -452.59003 286.11608 40.192224 145.67777 672.47825 -452.59003 0 1137500 -452.59221 -452.59221 1.9085539 -4.4542076 -4.7005261 14.880395 -452.59221 0 1137600 -452.59248 -452.59248 1.3439943 -1.1748544 -1.864989 7.0718262 -452.59248 0 1137700 -452.5925 -452.5925 1.3190512 1.8844256 1.0883011 0.98442698 -452.5925 0 1137800 -452.5925 -452.5925 -0.44356028 -0.4270992 0.54667426 -1.4502559 -452.5925 0 1137900 -452.5925 -452.5925 0.15103619 0.21862773 0.45108027 -0.21659942 -452.5925 0 1138000 -452.5925 -452.5925 -0.087748678 -0.29620889 -0.075819927 0.10878278 -452.5925 0 1138100 -452.5925 -452.5925 0.001268836 0.0031482783 0.00024226972 0.00041596002 -452.5925 0 1138200 -452.5925 -452.5925 -2.4869002e-06 4.0922246e-05 6.5033189e-05 -0.00011341614 -452.5925 0 1138300 -452.5925 -452.5925 -1.8103999e-07 -3.8771303e-07 -2.1111179e-07 5.5704869e-08 -452.5925 0 1138317 -452.5925 -452.5925 -7.3249122e-10 -6.1861034e-09 -1.1338164e-09 5.1224461e-09 -452.5925 0 Loop time of 0.968765 on 1 procs for 844 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 = -452.590028238 -452.592496106 -452.592496106 Force two-norm initial, final = 0.759249 1.51493e-11 Force max component initial, final = 0.715361 6.58266e-12 Final line search alpha, max atom move = 1 6.58266e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72572 | 0.72572 | 0.72572 | 0.0 | 74.91 Neigh | 0.11153 | 0.11153 | 0.11153 | 0.0 | 11.51 Comm | 0.037576 | 0.037576 | 0.037576 | 0.0 | 3.88 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.08 Other | | 0.09296 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 214 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138317 -452.52701 -452.52701 250.32531 27.143581 150.33063 573.50172 -452.52701 0 1138400 -452.52874 -452.52874 9.3067495 16.078207 -1.5791345 13.421176 -452.52874 0 1138500 -452.52877 -452.52877 0.17539893 14.203919 31.186177 -44.863899 -452.52877 0 1138600 -452.52877 -452.52877 3.4399004 6.4300861 -3.9420801 7.8316952 -452.52877 0 1138700 -452.52877 -452.52877 -2.0800321 -1.9698874 -2.8110963 -1.4591126 -452.52877 0 1138800 -452.52877 -452.52877 0.013188364 -0.026665387 0.11189266 -0.045662181 -452.52877 0 1138900 -452.52877 -452.52877 -0.00057415804 -0.00030012826 -0.0019451893 0.0005228435 -452.52877 0 1139000 -452.52877 -452.52877 -0.00043817782 -0.00050610942 -0.00033402763 -0.0004743964 -452.52877 0 1139055 -452.52877 -452.52877 -1.0373138e-07 -2.9885555e-06 -3.6409787e-06 6.31834e-06 -452.52877 0 Loop time of 1.01189 on 1 procs for 738 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 = -452.527006504 -452.528773447 -452.528773447 Force two-norm initial, final = 0.652935 1.27003e-08 Force max component initial, final = 0.610179 6.72176e-09 Final line search alpha, max atom move = 1 6.72176e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81529 | 0.81529 | 0.81529 | 0.0 | 80.57 Neigh | 0.092421 | 0.092421 | 0.092421 | 0.0 | 9.13 Comm | 0.021667 | 0.021667 | 0.021667 | 0.0 | 2.14 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.07 Other | | 0.08169 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15531 ave 15531 max 15531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15531 Ave neighs/atom = 133.888 Neighbor list builds = 172 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139055 -452.47174 -452.47174 237.61026 32.874729 197.34351 482.61255 -452.47174 0 1139100 -452.47293 -452.47293 59.620679 37.157558 45.521665 96.182813 -452.47293 0 1139200 -452.47299 -452.47299 2.1718969 2.8866739 3.0646808 0.56433585 -452.47299 0 1139300 -452.473 -452.473 -0.73101172 -0.42402171 -0.56598319 -1.2030302 -452.473 0 1139400 -452.473 -452.473 0.33297015 -0.16574099 1.0263304 0.13832108 -452.473 0 1139500 -452.473 -452.473 0.58691036 0.76324859 0.30234188 0.6951406 -452.473 0 1139600 -452.473 -452.473 0.54917682 0.91016799 -0.40554948 1.1429119 -452.473 0 1139700 -452.473 -452.473 -0.0062252843 -0.017239019 -0.020914837 0.019478003 -452.473 0 1139800 -452.473 -452.473 0.0065627269 0.0078397899 0.0059750189 0.0058733719 -452.473 0 1139900 -452.473 -452.473 -2.1499288e-06 4.7697479e-05 -2.907711e-05 -2.5070156e-05 -452.473 0 1140000 -452.473 -452.473 2.90014e-08 1.6576968e-07 -1.8964874e-09 -7.6868999e-08 -452.473 0 1140099 -452.473 -452.473 6.5975872e-09 9.27517e-09 4.6538006e-09 5.8637909e-09 -452.473 0 Loop time of 1.27383 on 1 procs for 1044 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 = -452.471744484 -452.473003082 -452.473003082 Force two-norm initial, final = 0.572994 1.28401e-11 Force max component initial, final = 0.513556 9.87257e-12 Final line search alpha, max atom move = 1 9.87257e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92524 | 0.92524 | 0.92524 | 0.0 | 72.63 Neigh | 0.17546 | 0.17546 | 0.17546 | 0.0 | 13.77 Comm | 0.058068 | 0.058068 | 0.058068 | 0.0 | 4.56 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.08 Other | | 0.1138 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15523 ave 15523 max 15523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15523 Ave neighs/atom = 133.819 Neighbor list builds = 184 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140099 -452.42689 -452.42689 291.81831 97.093959 345.08442 433.27656 -452.42689 0 1140100 -452.42693 -452.42693 -103.55643 -255.36865 -46.191784 -9.1088592 -452.42693 0 1140200 -452.42796 -452.42796 16.696417 -22.955893 -1.1500919 74.195234 -452.42796 0 1140300 -452.42797 -452.42797 1.0810553 1.2729264 1.3200187 0.65022097 -452.42797 0 1140400 -452.42798 -452.42798 -0.10607042 -0.066879107 0.13388259 -0.38521474 -452.42798 0 1140500 -452.42798 -452.42798 -2.0943954 0.3062018 -3.2115876 -3.3778004 -452.42798 0 1140600 -452.42798 -452.42798 -0.11183473 -0.15234947 -0.10052538 -0.08262934 -452.42798 0 1140635 -452.42798 -452.42798 0.014709211 0.034934557 0.012390831 -0.0031977558 -452.42798 0 Loop time of 0.791035 on 1 procs for 536 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 = -452.426892589 -452.42797563 -452.42797563 Force two-norm initial, final = 0.611414 6.4272e-05 Force max component initial, final = 0.461126 3.71916e-05 Final line search alpha, max atom move = 1 3.71916e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6194 | 0.6194 | 0.6194 | 0.0 | 78.30 Neigh | 0.060525 | 0.060525 | 0.060525 | 0.0 | 7.65 Comm | 0.033746 | 0.033746 | 0.033746 | 0.0 | 4.27 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.07 Other | | 0.07667 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 144 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140635 -452.39753 -452.39753 363.64859 302.96421 391.2044 396.77716 -452.39753 0 1140700 -452.3985 -452.3985 3.3365727 0.48379869 0.45306237 9.072857 -452.3985 0 1140800 -452.39854 -452.39854 0.37964421 0.12577283 0.088451634 0.92470816 -452.39854 0 1140900 -452.39854 -452.39854 -0.0060862295 1.1340002 -0.39917829 -0.75308055 -452.39854 0 1141000 -452.39854 -452.39854 0.44849005 0.70548377 0.51791165 0.12207471 -452.39854 0 1141100 -452.39854 -452.39854 -0.015885927 -0.13302365 0.17078782 -0.085421952 -452.39854 0 1141200 -452.39854 -452.39854 -0.003916199 -0.0071363354 0.00071340201 -0.0053256635 -452.39854 0 1141300 -452.39854 -452.39854 -0.0040753458 -0.0042428149 -0.0054419249 -0.0025412977 -452.39854 0 1141400 -452.39854 -452.39854 0.019089649 0.021278444 0.029857659 0.006132844 -452.39854 0 1141500 -452.39854 -452.39854 0.0071925131 0.0071475238 0.0063930765 0.0080369391 -452.39854 0 1141600 -452.39854 -452.39854 0.0065527744 0.011842243 0.0095431115 -0.0017270317 -452.39854 0 1141700 -452.39854 -452.39854 0.0031855028 -0.0066295845 0.015232188 0.00095390503 -452.39854 0 1141800 -452.39854 -452.39854 -2.413159e-05 -2.0669003e-05 -2.3341705e-05 -2.8384063e-05 -452.39854 0 1141900 -452.39854 -452.39854 -7.4654573e-08 -3.2357813e-08 -3.0421197e-08 -1.6118471e-07 -452.39854 0 1141920 -452.39854 -452.39854 8.2083835e-08 1.6969322e-07 -1.4900656e-07 2.2556485e-07 -452.39854 0 Loop time of 2.48449 on 1 procs for 1285 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 = -452.397528946 -452.398538946 -452.398538946 Force two-norm initial, final = 0.685158 3.47855e-10 Force max component initial, final = 0.422359 2.40156e-10 Final line search alpha, max atom move = 1 2.40156e-10 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0621 | 2.0621 | 2.0621 | 0.0 | 83.00 Neigh | 0.14888 | 0.14888 | 0.14888 | 0.0 | 5.99 Comm | 0.073465 | 0.073465 | 0.073465 | 0.0 | 2.96 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.06 Other | | 0.1982 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 Neighbor list builds = 126 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 : 1141920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141920 -452.39226 -452.39226 397.59637 669.90331 188.45719 334.42861 -452.39226 0 1142000 -452.39291 -452.39291 -11.690203 -3.8556266 -25.210791 -6.0041912 -452.39291 0 1142100 -452.39292 -452.39292 -1.2910983 2.3866959 0.4294357 -6.6894264 -452.39292 0 1142200 -452.39292 -452.39292 -0.52947937 -0.79480638 0.025806008 -0.81943773 -452.39292 0 1142300 -452.39292 -452.39292 -0.72550262 -0.70807632 -0.82788095 -0.64055058 -452.39292 0 1142400 -452.39292 -452.39292 0.12296646 0.091829461 -0.055533815 0.33260375 -452.39292 0 1142479 -452.39292 -452.39292 -0.014701259 0.0074612002 -0.040869747 -0.010695229 -452.39292 0 Loop time of 0.917141 on 1 procs for 559 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 = -452.392257189 -452.392917785 -452.392917785 Force two-norm initial, final = 0.827653 6.65343e-05 Force max component initial, final = 0.713261 4.35263e-05 Final line search alpha, max atom move = 1 4.35263e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66478 | 0.66478 | 0.66478 | 0.0 | 72.48 Neigh | 0.11508 | 0.11508 | 0.11508 | 0.0 | 12.55 Comm | 0.026599 | 0.026599 | 0.026599 | 0.0 | 2.90 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.07 Other | | 0.11 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 148 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 : 1142479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142479 -452.39258 -452.39258 -91.09032 4.2139525 -198.9109 -78.57401 -452.39258 0 1142500 -452.3927 -452.3927 -11.511238 -2.9554962 -7.2282827 -24.349934 -452.3927 0 1142600 -452.39271 -452.39271 -0.068483225 -1.8289671 -1.9806159 3.6041334 -452.39271 0 1142700 -452.39271 -452.39271 -1.4017898 3.9994308 5.0570376 -13.261838 -452.39271 0 1142800 -452.39271 -452.39271 -0.081249517 -0.12796569 -0.69472949 0.57894663 -452.39271 0 1142900 -452.39271 -452.39271 -0.027167039 -0.042526164 -0.037271079 -0.0017038727 -452.39271 0 1143000 -452.39271 -452.39271 -0.0024314161 0.019417924 -0.017807653 -0.0089045185 -452.39271 0 1143100 -452.39271 -452.39271 0.0073711005 0.0073275421 0.0098736164 0.0049121431 -452.39271 0 1143200 -452.39271 -452.39271 0.00010035244 4.7511452e-05 0.00013842436 0.00011512151 -452.39271 0 1143300 -452.39271 -452.39271 -2.0797458e-08 2.2523087e-07 -2.5675503e-07 -3.0868219e-08 -452.39271 0 1143328 -452.39271 -452.39271 -1.8036879e-07 -1.8203998e-07 3.5661845e-07 -7.1568484e-07 -452.39271 0 Loop time of 0.797206 on 1 procs for 849 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 = -452.392582113 -452.392709918 -452.392709918 Force two-norm initial, final = 0.23108 8.83043e-10 Force max component initial, final = 0.211827 7.62111e-10 Final line search alpha, max atom move = 1 7.62111e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65292 | 0.65292 | 0.65292 | 0.0 | 81.90 Neigh | 0.041608 | 0.041608 | 0.041608 | 0.0 | 5.22 Comm | 0.025142 | 0.025142 | 0.025142 | 0.0 | 3.15 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.11 Other | | 0.07644 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 Neighbor list builds = 90 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 : 1143328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143328 -452.40804 -452.40804 -339.23613 -635.479 -51.964763 -330.26462 -452.40804 0 1143400 -452.40881 -452.40881 -44.816779 -52.161665 -39.50805 -42.780623 -452.40881 0 1143500 -452.40882 -452.40882 7.1963221 -1.3037391 28.625056 -5.732351 -452.40882 0 1143600 -452.40883 -452.40883 -0.76380088 -0.4694288 -1.4105849 -0.41138892 -452.40883 0 1143700 -452.40883 -452.40883 1.7000215 1.7105675 1.31249 2.0770069 -452.40883 0 1143800 -452.40883 -452.40883 -0.00047264728 -0.022865288 0.020463883 0.00098346264 -452.40883 0 1143900 -452.40883 -452.40883 -0.0010610097 -0.0014816349 0.0010606068 -0.0027620009 -452.40883 0 1143988 -452.40883 -452.40883 -0.0033666618 -0.004689092 -0.012847164 0.0074362704 -452.40883 0 Loop time of 0.766802 on 1 procs for 660 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 = -452.408041707 -452.408826734 -452.408826734 Force two-norm initial, final = 0.770396 1.72454e-05 Force max component initial, final = 0.676705 1.3675e-05 Final line search alpha, max atom move = 1 1.3675e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5965 | 0.5965 | 0.5965 | 0.0 | 77.79 Neigh | 0.066212 | 0.066212 | 0.066212 | 0.0 | 8.63 Comm | 0.023148 | 0.023148 | 0.023148 | 0.0 | 3.02 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.10 Other | | 0.08007 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 139 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143988 -452.44381 -452.44381 -432.37274 -229.04955 -595.58672 -472.48194 -452.44381 0 1144000 -452.44485 -452.44485 -171.44193 -161.8391 -148.55786 -203.92884 -452.44485 0 1144100 -452.44518 -452.44518 1.563227 -3.6511933 -4.7732844 13.114159 -452.44518 0 1144200 -452.44518 -452.44518 -1.2039031 -1.0317943 -0.98523375 -1.5946813 -452.44518 0 1144300 -452.44518 -452.44518 -0.22423087 -0.63116841 -0.081555697 0.040031492 -452.44518 0 1144400 -452.44518 -452.44518 0.23257132 0.3293659 -0.28758356 0.65593162 -452.44518 0 1144500 -452.44519 -452.44519 0.00094310756 0.0011968804 -0.00041879843 0.0020512407 -452.44519 0 1144600 -452.44519 -452.44519 0.030244344 0.024741541 0.063841094 0.0021503967 -452.44519 0 1144700 -452.44519 -452.44519 -0.011779677 -0.021669167 -0.010562364 -0.0031074998 -452.44519 0 1144759 -452.44519 -452.44519 -0.0013793619 -0.0071971512 0.00032789326 0.0027311724 -452.44519 0 Loop time of 0.830465 on 1 procs for 771 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 = -452.443814104 -452.445185004 -452.445185004 Force two-norm initial, final = 0.856136 9.60756e-06 Force max component initial, final = 0.634091 7.65952e-06 Final line search alpha, max atom move = 1 7.65952e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62844 | 0.62844 | 0.62844 | 0.0 | 75.67 Neigh | 0.10173 | 0.10173 | 0.10173 | 0.0 | 12.25 Comm | 0.025148 | 0.025148 | 0.025148 | 0.0 | 3.03 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.10 Other | | 0.07421 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 158 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144759 -452.49402 -452.49402 -265.46485 -49.535593 -304.32991 -442.52906 -452.49402 0 1144800 -452.49503 -452.49503 22.733769 -11.174323 -20.258497 99.634126 -452.49503 0 1144900 -452.49512 -452.49512 -2.2003285 -1.0789758 0.10477727 -5.6267869 -452.49512 0 1145000 -452.49513 -452.49513 -0.77040057 -0.46398953 -0.79383362 -1.0533786 -452.49513 0 1145100 -452.49513 -452.49513 -0.34755514 0.10191417 -0.27885621 -0.86572339 -452.49513 0 1145200 -452.49513 -452.49513 0.017641086 0.00042673879 0.0097098716 0.042786649 -452.49513 0 1145300 -452.49513 -452.49513 0.079321097 0.09586253 0.062080998 0.080019763 -452.49513 0 1145400 -452.49513 -452.49513 0.01784968 0.010607849 0.018287331 0.02465386 -452.49513 0 1145500 -452.49513 -452.49513 -0.00053239346 -0.0036185634 -0.0027894856 0.0048108685 -452.49513 0 1145600 -452.49513 -452.49513 -0.0093028644 -0.0090562865 -0.00766485 -0.011187457 -452.49513 0 1145700 -452.49513 -452.49513 -0.0013319256 -0.0015738166 -0.0016078737 -0.00081408641 -452.49513 0 1145800 -452.49513 -452.49513 -0.0025642256 -0.0016347815 -0.002850551 -0.0032073443 -452.49513 0 1145900 -452.49513 -452.49513 8.4554316e-06 -6.5055267e-05 3.9282013e-05 5.1139549e-05 -452.49513 0 1146000 -452.49513 -452.49513 -1.6108731e-06 -1.4775633e-06 -1.7716296e-06 -1.5834265e-06 -452.49513 0 1146100 -452.49513 -452.49513 9.076699e-08 8.3174794e-08 3.0151253e-08 1.5897492e-07 -452.49513 0 1146141 -452.49513 -452.49513 8.5022954e-08 9.8329664e-08 1.0984389e-07 4.6895307e-08 -452.49513 0 Loop time of 1.66989 on 1 procs for 1382 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 = -452.49402042 -452.495126748 -452.495126748 Force two-norm initial, final = 0.587709 1.66201e-10 Force max component initial, final = 0.471017 1.16915e-10 Final line search alpha, max atom move = 1 1.16915e-10 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3906 | 1.3906 | 1.3906 | 0.0 | 83.28 Neigh | 0.088356 | 0.088356 | 0.088356 | 0.0 | 5.29 Comm | 0.040391 | 0.040391 | 0.040391 | 0.0 | 2.42 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.02 Modify | 0.0014753 | 0.0014753 | 0.0014753 | 0.0 | 0.09 Other | | 0.1488 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 184 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146141 -452.55284 -452.55284 -239.10289 -17.826339 -198.33988 -501.14245 -452.55284 0 1146200 -452.55417 -452.55417 0.50813138 -2.6957849 -3.6557718 7.8759509 -452.55417 0 1146300 -452.55425 -452.55425 -0.28296955 2.6392505 -4.2568997 0.7687405 -452.55425 0 1146400 -452.55426 -452.55426 0.33239248 -2.2198674 0.83771032 2.3793345 -452.55426 0 1146500 -452.55426 -452.55426 1.001785 0.58397097 1.0004237 1.4209603 -452.55426 0 1146600 -452.55426 -452.55426 -0.13234688 -0.18908914 -0.025506269 -0.18244524 -452.55426 0 1146700 -452.55426 -452.55426 -0.0053073677 -0.016781973 -0.0027379929 0.0035978629 -452.55426 0 1146800 -452.55426 -452.55426 -0.017068486 -0.02803463 -0.018994453 -0.0041763751 -452.55426 0 1146900 -452.55426 -452.55426 0.0011156843 0.010316663 -0.0005923603 -0.0063772495 -452.55426 0 1147000 -452.55426 -452.55426 0.00010072774 0.00014396963 0.00010741612 5.0797455e-05 -452.55426 0 1147100 -452.55426 -452.55426 5.9844937e-05 -4.6021142e-06 6.6042213e-05 0.00011809471 -452.55426 0 1147200 -452.55426 -452.55426 2.931873e-06 2.7811495e-06 1.5278832e-06 4.4865864e-06 -452.55426 0 1147300 -452.55426 -452.55426 2.8697388e-09 3.2659575e-09 7.3675361e-09 -2.0242771e-09 -452.55426 0 1147368 -452.55426 -452.55426 4.1106758e-10 1.0303394e-09 -3.7142223e-09 3.9170857e-09 -452.55426 0 Loop time of 1.32901 on 1 procs for 1227 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 = -452.552843989 -452.554259599 -452.554259599 Force two-norm initial, final = 0.591487 9.0682e-12 Force max component initial, final = 0.533317 4.16886e-12 Final line search alpha, max atom move = 1 4.16886e-12 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0486 | 1.0486 | 1.0486 | 0.0 | 78.90 Neigh | 0.11978 | 0.11978 | 0.11978 | 0.0 | 9.01 Comm | 0.036544 | 0.036544 | 0.036544 | 0.0 | 2.75 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.10 Other | | 0.1225 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 210 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147368 -452.61841 -452.61841 -255.36769 -22.462968 -167.87148 -575.76863 -452.61841 0 1147400 -452.6202 -452.6202 -130.35436 -58.420943 -220.98189 -111.66025 -452.6202 0 1147500 -452.62035 -452.62035 -7.7592385 -6.0852609 8.9903832 -26.182838 -452.62035 0 1147600 -452.62036 -452.62036 -0.77792185 -1.3287017 -1.5942249 0.58916103 -452.62036 0 1147700 -452.62037 -452.62037 1.6013969 2.1348501 0.77853415 1.8908065 -452.62037 0 1147800 -452.62037 -452.62037 1.6005435 1.1731401 2.0277902 1.6007001 -452.62037 0 1147900 -452.62037 -452.62037 0.11481311 0.13732502 0.083397452 0.12371686 -452.62037 0 1147945 -452.62037 -452.62037 0.014645259 -0.0086284362 0.044497703 0.0080665088 -452.62037 0 Loop time of 1.20941 on 1 procs for 577 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 = -452.618405832 -452.620366277 -452.620366277 Force two-norm initial, final = 0.660442 7.50618e-05 Force max component initial, final = 0.612642 4.73417e-05 Final line search alpha, max atom move = 1 4.73417e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80334 | 0.80334 | 0.80334 | 0.0 | 66.42 Neigh | 0.26334 | 0.26334 | 0.26334 | 0.0 | 21.77 Comm | 0.029679 | 0.029679 | 0.029679 | 0.0 | 2.45 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.05 Other | | 0.1124 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 267 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147945 -452.68765 -452.68765 -228.61297 -1.8792528 -167.75345 -516.20622 -452.68765 0 1148000 -452.68969 -452.68969 -263.92383 -283.0297 -292.52508 -216.2167 -452.68969 0 1148100 -452.68989 -452.68989 37.068365 -16.009888 -38.675774 165.89076 -452.68989 0 1148200 -452.68994 -452.68994 38.225255 36.818893 36.503211 41.35366 -452.68994 0 1148300 -452.68996 -452.68996 -17.439589 -7.09437 -10.82521 -34.399187 -452.68996 0 1148400 -452.68997 -452.68997 -21.435629 -22.346833 -25.49559 -16.464463 -452.68997 0 1148500 -452.68999 -452.68999 1.8328554 -0.62981134 -3.7239621 9.8523395 -452.68999 0 1148600 -452.68999 -452.68999 -1.092285 -1.319572 -1.4107997 -0.54648326 -452.68999 0 1148700 -452.69 -452.69 -1.7625187 -2.3665997 -2.540466 -0.38049035 -452.69 0 1148800 -452.69 -452.69 -0.42041945 0.37402219 0.6665667 -2.3018472 -452.69 0 1148900 -452.69 -452.69 2.471317 2.6181336 1.4086654 3.387152 -452.69 0 1149000 -452.69 -452.69 0.0011568264 -0.030063776 0.0037393018 0.029794954 -452.69 0 1149100 -452.69 -452.69 -0.0001445905 -0.00014664131 -0.00020128264 -8.5847538e-05 -452.69 0 1149200 -452.69 -452.69 7.2900463e-05 8.791621e-05 7.3822309e-05 5.6962869e-05 -452.69 0 1149300 -452.69 -452.69 -9.8921333e-07 -1.0407554e-06 7.9403443e-08 -2.006288e-06 -452.69 0 1149400 -452.69 -452.69 3.9942605e-09 -1.7528451e-07 -3.5454906e-07 5.4181635e-07 -452.69 0 1149471 -452.69 -452.69 -1.7372002e-08 -2.3413871e-08 -1.6364663e-08 -1.2337473e-08 -452.69 0 Loop time of 2.55386 on 1 procs for 1526 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 = -452.687650128 -452.690004206 -452.690004206 Force two-norm initial, final = 0.606193 3.51273e-11 Force max component initial, final = 0.549175 2.49008e-11 Final line search alpha, max atom move = 1 2.49008e-11 Iterations, force evaluations = 1526 3063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6746 | 1.6746 | 1.6746 | 0.0 | 65.57 Neigh | 0.53534 | 0.53534 | 0.53534 | 0.0 | 20.96 Comm | 0.1288 | 0.1288 | 0.1288 | 0.0 | 5.04 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0015054 | 0.0015054 | 0.0015054 | 0.0 | 0.06 Other | | 0.2134 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 664 Dangerous builds = 514 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149471 -452.76495 -452.76495 -670.87042 -284.06426 -171.43396 -1557.113 -452.76495 0 1149500 -452.77379 -452.77379 440.99293 310.86309 367.02811 645.08758 -452.77379 0 1149600 -452.77628 -452.77628 17.137613 1.4624356 -16.024758 65.975162 -452.77628 0 1149700 -452.77658 -452.77658 -6.1523011 -6.4865576 -6.4590521 -5.5112938 -452.77658 0 1149800 -452.77661 -452.77661 -16.538058 -16.305863 -29.524861 -3.783451 -452.77661 0 1149900 -452.77663 -452.77663 10.832167 8.3439439 11.584021 12.568537 -452.77663 0 1150000 -452.77665 -452.77665 0.15351515 -0.14707754 -0.23400972 0.84163272 -452.77665 0 1150100 -452.77665 -452.77665 1.0641934 1.5440105 -1.7412507 3.3898205 -452.77665 0 1150200 -452.77665 -452.77665 0.12919299 0.42134906 0.14869757 -0.18246766 -452.77665 0 1150300 -452.77665 -452.77665 0.094202397 0.073764113 0.14090936 0.06793372 -452.77665 0 1150400 -452.77665 -452.77665 0.00013245095 -0.0042134862 0.011224564 -0.0066137252 -452.77665 0 1150500 -452.77665 -452.77665 4.249911e-05 0.00046089774 -0.00039155531 5.8154899e-05 -452.77665 0 1150600 -452.77665 -452.77665 -5.2157359e-06 -1.3087606e-05 -8.1016455e-06 5.5420436e-06 -452.77665 0 1150700 -452.77665 -452.77665 -1.3907811e-07 -1.9218861e-07 -1.094334e-07 -1.1561231e-07 -452.77665 0 1150791 -452.77665 -452.77665 2.1281e-08 1.5566544e-08 8.0828691e-09 4.0193585e-08 -452.77665 0 Loop time of 1.54827 on 1 procs for 1320 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 = -452.764951243 -452.776653667 -452.776653667 Force two-norm initial, final = 1.71872 5.03625e-11 Force max component initial, final = 1.65629 4.27794e-11 Final line search alpha, max atom move = 1 4.27794e-11 Iterations, force evaluations = 1320 2663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1831 | 1.1831 | 1.1831 | 0.0 | 76.42 Neigh | 0.20133 | 0.20133 | 0.20133 | 0.0 | 13.00 Comm | 0.045561 | 0.045561 | 0.045561 | 0.0 | 2.94 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.08 Other | | 0.1167 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 504 Dangerous builds = 379 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150791 -452.86671 -452.86671 -436.11973 -121.11621 -198.48853 -988.75443 -452.86671 0 1150800 -452.87029 -452.87029 355.84979 615.68599 499.35357 -47.490188 -452.87029 0 1150900 -452.87224 -452.87224 4.6335846 -7.3735313 -14.049957 35.324242 -452.87224 0 1151000 -452.8723 -452.8723 -0.86944121 0.57538285 1.8148111 -4.9985176 -452.8723 0 1151100 -452.87231 -452.87231 -1.9277951 -2.2633196 -2.1659882 -1.3540775 -452.87231 0 1151200 -452.87231 -452.87231 -0.42469754 0.029363276 0.40105863 -1.7045145 -452.87231 0 1151300 -452.87231 -452.87231 0.19167287 0.084314358 0.12552405 0.36518021 -452.87231 0 1151400 -452.87231 -452.87231 -0.017398078 -0.037396659 -0.053158136 0.038360561 -452.87231 0 1151500 -452.87231 -452.87231 -0.00085921614 -0.0018435473 -0.045895914 0.045161813 -452.87231 0 1151600 -452.87231 -452.87231 4.4477037e-05 -0.00026098314 0.00031607768 7.8336576e-05 -452.87231 0 1151700 -452.87231 -452.87231 8.8442103e-07 -1.5613663e-06 3.3989624e-06 8.1566701e-07 -452.87231 0 1151800 -452.87231 -452.87231 7.3960367e-10 -1.1079918e-07 1.5102122e-07 -3.8003231e-08 -452.87231 0 1151900 -452.87231 -452.87231 -1.0876792e-08 -3.8821429e-08 2.9854025e-08 -2.3662972e-08 -452.87231 0 1151960 -452.87231 -452.87231 1.0161541e-08 1.484762e-08 8.5329037e-09 7.1041006e-09 -452.87231 0 Loop time of 1.22867 on 1 procs for 1169 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 = -452.866712862 -452.872312146 -452.872312146 Force two-norm initial, final = 1.11314 2.09387e-11 Force max component initial, final = 1.05119 1.57766e-11 Final line search alpha, max atom move = 1 1.57766e-11 Iterations, force evaluations = 1169 2381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92748 | 0.92748 | 0.92748 | 0.0 | 75.49 Neigh | 0.17585 | 0.17585 | 0.17585 | 0.0 | 14.31 Comm | 0.035036 | 0.035036 | 0.035036 | 0.0 | 2.85 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.09 Other | | 0.08898 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 270 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151960 -452.96872 -452.96872 -755.33641 -697.2262 -507.28413 -1061.4989 -452.96872 0 1152000 -452.97657 -452.97657 135.252 226.44001 75.247854 104.06813 -452.97657 0 1152100 -452.97725 -452.97725 -2.5776753 5.3372126 12.520868 -25.591107 -452.97725 0 1152200 -452.97737 -452.97737 -2.5981838 -1.8503553 -5.0073975 -0.93679843 -452.97737 0 1152300 -452.97737 -452.97737 8.4580987 17.716522 0.63846974 7.0193038 -452.97737 0 1152400 -452.97737 -452.97737 1.4835922 -0.2925652 2.1092713 2.6340707 -452.97737 0 1152500 -452.97737 -452.97737 6.1506302 5.7602245 6.9082833 5.7833827 -452.97737 0 1152600 -452.97737 -452.97737 0.19251063 -0.19092235 0.22230027 0.54615397 -452.97737 0 1152700 -452.97737 -452.97737 0.12986109 0.21556156 0.10846002 0.06556169 -452.97737 0 1152800 -452.97737 -452.97737 0.04043572 0.086318105 0.028794973 0.006194083 -452.97737 0 1152900 -452.97737 -452.97737 0.06071516 0.052947986 0.10246193 0.026735565 -452.97737 0 1152967 -452.97737 -452.97737 -0.084068597 -0.087368842 -0.054278859 -0.11055809 -452.97737 0 Loop time of 1.53361 on 1 procs for 1007 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 = -452.968722835 -452.977371658 -452.977371658 Force two-norm initial, final = 1.49336 0.000186308 Force max component initial, final = 1.12823 0.000117505 Final line search alpha, max atom move = 1 0.000117505 Iterations, force evaluations = 1007 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2693 | 1.2693 | 1.2693 | 0.0 | 82.77 Neigh | 0.13922 | 0.13922 | 0.13922 | 0.0 | 9.08 Comm | 0.034246 | 0.034246 | 0.034246 | 0.0 | 2.23 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.07 Other | | 0.08955 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 300 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152967 -453.08682 -453.08682 -413.30807 -221.07139 -265.63071 -753.22209 -453.08682 0 1153000 -453.09191 -453.09191 -228.81744 -358.2279 -186.14027 -142.08414 -453.09191 0 1153100 -453.09232 -453.09232 4.1819664 11.707473 13.283871 -12.445445 -453.09232 0 1153200 -453.09236 -453.09236 1.7536147 2.2054206 -3.8776204 6.9330439 -453.09236 0 1153300 -453.09236 -453.09236 -1.0603584 -0.49938565 -0.99320781 -1.6884818 -453.09236 0 1153400 -453.09236 -453.09236 0.066137697 -0.031963629 0.0050396086 0.22533711 -453.09236 0 1153500 -453.09236 -453.09236 -1.3821755 -1.1388133 -2.2587789 -0.74893421 -453.09236 0 1153600 -453.09236 -453.09236 0.015396869 0.014693792 0.026199805 0.0052970116 -453.09236 0 1153678 -453.09236 -453.09236 -0.055968811 -0.072394562 -0.039773174 -0.055738698 -453.09236 0 Loop time of 0.852521 on 1 procs for 711 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 = -453.086823062 -453.092359501 -453.092359501 Force two-norm initial, final = 0.925784 0.000106031 Force max component initial, final = 0.800195 7.68744e-05 Final line search alpha, max atom move = 1 7.68744e-05 Iterations, force evaluations = 711 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61938 | 0.61938 | 0.61938 | 0.0 | 72.65 Neigh | 0.12396 | 0.12396 | 0.12396 | 0.0 | 14.54 Comm | 0.026063 | 0.026063 | 0.026063 | 0.0 | 3.06 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.09 Other | | 0.08215 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 203 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153678 -453.1957 -453.1957 -179.69329 -25.358143 -148.05868 -365.66304 -453.1957 0 1153700 -453.19866 -453.19866 243.8385 235.30767 211.01685 285.19098 -453.19866 0 1153800 -453.199 -453.199 -73.644053 24.02532 -88.487986 -156.46949 -453.199 0 1153900 -453.19902 -453.19902 -7.9111672 -9.5201379 -9.8770694 -4.3362942 -453.19902 0 1154000 -453.19902 -453.19902 0.47966036 2.000691 -0.48747131 -0.074238578 -453.19902 0 1154100 -453.19902 -453.19902 -3.8453334 0.18805403 -4.6079546 -7.1160996 -453.19902 0 1154200 -453.19902 -453.19902 -0.0077708114 -0.022226094 -0.071120825 0.070034485 -453.19902 0 1154300 -453.19902 -453.19902 -0.073982013 -0.13923723 -0.064297958 -0.018410847 -453.19902 0 1154400 -453.19902 -453.19902 -0.066532098 -0.16228727 -0.011398453 -0.025910575 -453.19902 0 1154478 -453.19902 -453.19902 -0.011253004 -0.0090469767 -0.0075154174 -0.017196617 -453.19902 0 Loop time of 1.13892 on 1 procs for 800 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 = -453.195700479 -453.199020114 -453.199020114 Force two-norm initial, final = 0.481866 2.38466e-05 Force max component initial, final = 0.38836 1.82672e-05 Final line search alpha, max atom move = 1 1.82672e-05 Iterations, force evaluations = 800 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80868 | 0.80868 | 0.80868 | 0.0 | 71.00 Neigh | 0.14937 | 0.14937 | 0.14937 | 0.0 | 13.12 Comm | 0.040626 | 0.040626 | 0.040626 | 0.0 | 3.57 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.08 Other | | 0.1391 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 202 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154478 -453.29163 -453.29163 -110.458 -38.146347 -78.905732 -214.32192 -453.29163 0 1154500 -453.29352 -453.29352 32.056994 47.278735 59.970217 -11.077971 -453.29352 0 1154600 -453.29354 -453.29354 4.9531303 5.7650504 3.100302 5.9940384 -453.29354 0 1154700 -453.29354 -453.29354 0.053139413 -0.0081141947 0.1774933 -0.0099608674 -453.29354 0 1154800 -453.29354 -453.29354 0.044998368 0.022683985 0.19891869 -0.08660757 -453.29354 0 1154900 -453.29354 -453.29354 -0.0139496 -0.2320123 0.25134915 -0.061185647 -453.29354 0 1155000 -453.29354 -453.29354 -0.028166099 -0.035847028 -0.05443276 0.0057814929 -453.29354 0 1155088 -453.29354 -453.29354 -0.01324217 -0.0054253147 -0.019853954 -0.014447242 -453.29354 0 Loop time of 0.579057 on 1 procs for 610 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 = -453.29162508 -453.293539033 -453.293539033 Force two-norm initial, final = 0.318603 3.15868e-05 Force max component initial, final = 0.227588 2.10837e-05 Final line search alpha, max atom move = 1 2.10837e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45237 | 0.45237 | 0.45237 | 0.0 | 78.12 Neigh | 0.054206 | 0.054206 | 0.054206 | 0.0 | 9.36 Comm | 0.019051 | 0.019051 | 0.019051 | 0.0 | 3.29 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.12 Other | | 0.05258 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15520 ave 15520 max 15520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15520 Ave neighs/atom = 133.793 Neighbor list builds = 112 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155088 -453.36506 -453.36506 -432.83917 -395.05301 -9.149376 -894.31513 -453.36506 0 1155100 -453.3676 -453.3676 -68.289085 -31.853915 -34.209893 -138.80345 -453.3676 0 1155200 -453.3688 -453.3688 -3.4645096 -15.212226 6.1773126 -1.358615 -453.3688 0 1155300 -453.36891 -453.36891 0.75456543 -0.66138153 -0.96416092 3.8892387 -453.36891 0 1155400 -453.36892 -453.36892 0.77918316 -1.7577721e-05 -0.22818946 2.5657565 -453.36892 0 1155500 -453.36892 -453.36892 -3.5842505 -0.57074303 -4.1575672 -6.0244414 -453.36892 0 1155600 -453.36892 -453.36892 0.057648479 -0.13777644 0.053417524 0.25730435 -453.36892 0 1155700 -453.36892 -453.36892 -0.015910904 -0.013614284 -0.011669563 -0.022448866 -453.36892 0 1155800 -453.36892 -453.36892 0.00012079398 0.0073328105 -0.010172597 0.0032021685 -453.36892 0 1155806 -453.36892 -453.36892 0.0011412863 0.016317678 -0.019595256 0.0067014367 -453.36892 0 Loop time of 1.12871 on 1 procs for 718 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 = -453.365057172 -453.368916915 -453.368916915 Force two-norm initial, final = 1.06062 2.83305e-05 Force max component initial, final = 0.949631 2.07971e-05 Final line search alpha, max atom move = 1 2.07971e-05 Iterations, force evaluations = 718 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78918 | 0.78918 | 0.78918 | 0.0 | 69.92 Neigh | 0.17684 | 0.17684 | 0.17684 | 0.0 | 15.67 Comm | 0.036585 | 0.036585 | 0.036585 | 0.0 | 3.24 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.07 Other | | 0.1251 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15528 Ave neighs/atom = 133.862 Neighbor list builds = 260 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155806 -453.41679 -453.41679 -262.11269 -341.78085 73.262486 -517.81971 -453.41679 0 1155900 -453.4183 -453.4183 16.098493 8.6269642 9.8797146 29.7888 -453.4183 0 1156000 -453.41832 -453.41832 -1.1418754 0.86476064 1.198188 -5.4885749 -453.41832 0 1156100 -453.41832 -453.41832 0.25129505 0.13360859 0.25361715 0.36665941 -453.41832 0 1156200 -453.41832 -453.41832 0.064802269 0.35446326 -0.22170129 0.061644842 -453.41832 0 1156300 -453.41832 -453.41832 0.005514448 0.2106488 -0.062947014 -0.13115844 -453.41832 0 1156400 -453.41832 -453.41832 0.00030773179 -0.0018856243 0.0015833835 0.0012254362 -453.41832 0 1156500 -453.41832 -453.41832 -2.0957062e-07 -1.4538535e-06 -1.1988865e-06 2.0240281e-06 -453.41832 0 1156600 -453.41832 -453.41832 -4.7073292e-08 -1.4620767e-07 9.3756911e-08 -8.8769115e-08 -453.41832 0 1156635 -453.41832 -453.41832 -4.4338237e-08 -5.1898113e-08 -1.737136e-08 -6.3745239e-08 -453.41832 0 Loop time of 1.11458 on 1 procs for 829 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 = -453.41678892 -453.418322753 -453.418322753 Force two-norm initial, final = 0.678711 9.2016e-11 Force max component initial, final = 0.549732 6.76834e-11 Final line search alpha, max atom move = 1 6.76834e-11 Iterations, force evaluations = 829 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86556 | 0.86556 | 0.86556 | 0.0 | 77.66 Neigh | 0.11932 | 0.11932 | 0.11932 | 0.0 | 10.71 Comm | 0.043273 | 0.043273 | 0.043273 | 0.0 | 3.88 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.08 Other | | 0.08537 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 214 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156635 -453.44244 -453.44244 -139.76326 -305.16793 152.7389 -266.86076 -453.44244 0 1156700 -453.44287 -453.44287 2.685545 10.512526 9.0488896 -11.504781 -453.44287 0 1156800 -453.4429 -453.4429 -9.8384966 -7.0284915 -6.4175137 -16.069484 -453.4429 0 1156900 -453.4429 -453.4429 -1.2990853 -1.8734806 -1.9714258 -0.052349405 -453.4429 0 1157000 -453.4429 -453.4429 -0.030482583 0.40325812 0.54876376 -1.0434696 -453.4429 0 1157017 -453.4429 -453.4429 0.1241634 0.1636718 0.056447502 0.15237088 -453.4429 0 Loop time of 0.555279 on 1 procs for 382 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 = -453.44244017 -453.442900962 -453.442900962 Force two-norm initial, final = 0.466039 0.000305044 Force max component initial, final = 0.323935 0.000173763 Final line search alpha, max atom move = 1 0.000173763 Iterations, force evaluations = 382 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40353 | 0.40353 | 0.40353 | 0.0 | 72.67 Neigh | 0.090281 | 0.090281 | 0.090281 | 0.0 | 16.26 Comm | 0.016445 | 0.016445 | 0.016445 | 0.0 | 2.96 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.09 Other | | 0.04446 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 182 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157017 -453.44504 -453.44504 -13.276547 -235.70425 220.57636 -24.701745 -453.44504 0 1157100 -453.44511 -453.44511 -0.072280331 -0.93755503 -1.1119928 1.8327068 -453.44511 0 1157200 -453.44511 -453.44511 -0.29237917 -0.11700946 -0.55145768 -0.20867036 -453.44511 0 1157300 -453.44511 -453.44511 0.1031129 0.26747485 -0.34853342 0.39039728 -453.44511 0 1157400 -453.44511 -453.44511 -0.036544382 -0.17153787 0.14194015 -0.080035422 -453.44511 0 1157500 -453.44511 -453.44511 0.053769409 0.043740885 0.062102642 0.0554647 -453.44511 0 1157600 -453.44511 -453.44511 -0.0088880121 -0.0090021313 -0.0062015387 -0.011460366 -453.44511 0 1157681 -453.44511 -453.44511 -0.00010939735 -0.00022169623 -4.5973634e-05 -6.052219e-05 -453.44511 0 Loop time of 1.01255 on 1 procs for 664 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 = -453.445036936 -453.445106542 -453.445106542 Force two-norm initial, final = 0.343819 2.5231e-07 Force max component initial, final = 0.250183 2.35372e-07 Final line search alpha, max atom move = 1 2.35372e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87959 | 0.87959 | 0.87959 | 0.0 | 86.87 Neigh | 0.010295 | 0.010295 | 0.010295 | 0.0 | 1.02 Comm | 0.025275 | 0.025275 | 0.025275 | 0.0 | 2.50 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.07 Other | | 0.0966 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 1157681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157681 -453.42915 -453.42915 104.49403 -146.39019 269.90915 189.96313 -453.42915 0 1157700 -453.42937 -453.42937 -4.9060614 -1.6217953 -7.0372723 -6.0591167 -453.42937 0 1157800 -453.4294 -453.4294 -14.705088 -16.009786 -16.142214 -11.963265 -453.4294 0 1157900 -453.4294 -453.4294 5.3864542 4.1633532 7.8142987 4.1817108 -453.4294 0 1158000 -453.4294 -453.4294 -0.1466226 -0.1169608 -0.06861265 -0.25429434 -453.4294 0 1158100 -453.4294 -453.4294 0.11414494 0.1010123 0.087553351 0.15386918 -453.4294 0 1158200 -453.4294 -453.4294 0.010242212 0.024907892 -0.0072294122 0.013048158 -453.4294 0 1158278 -453.4294 -453.4294 -0.0031284929 -0.0004483202 -0.0051176765 -0.0038194819 -453.4294 0 Loop time of 1.11777 on 1 procs for 597 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.429154839 -453.42939942 -453.42939942 Force two-norm initial, final = 0.386959 7.07163e-06 Force max component initial, final = 0.286487 5.43119e-06 Final line search alpha, max atom move = 1 5.43119e-06 Iterations, force evaluations = 597 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87452 | 0.87452 | 0.87452 | 0.0 | 78.24 Neigh | 0.087848 | 0.087848 | 0.087848 | 0.0 | 7.86 Comm | 0.033535 | 0.033535 | 0.033535 | 0.0 | 3.00 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.05 Other | | 0.1212 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 114 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 : 1158278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158278 -453.40043 -453.40043 199.86322 -53.854429 296.18752 357.25656 -453.40043 0 1158300 -453.40104 -453.40104 -65.087291 -99.232051 11.581924 -107.61175 -453.40104 0 1158400 -453.4011 -453.4011 5.2909234 3.2563718 3.6723339 8.9440646 -453.4011 0 1158500 -453.40112 -453.40112 -0.11537974 -0.75832965 -0.37921394 0.79140437 -453.40112 0 1158600 -453.40112 -453.40112 -0.13529893 -0.26875883 -0.08372464 -0.053413321 -453.40112 0 1158700 -453.40112 -453.40112 -0.070618055 -0.074822489 -0.06731763 -0.069714047 -453.40112 0 1158749 -453.40112 -453.40112 -0.022699913 -0.013926213 -0.031342048 -0.022831478 -453.40112 0 Loop time of 0.876194 on 1 procs for 471 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 = -453.400425865 -453.401121751 -453.401121751 Force two-norm initial, final = 0.505552 7.39754e-05 Force max component initial, final = 0.379218 3.32675e-05 Final line search alpha, max atom move = 1 3.32675e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56564 | 0.56564 | 0.56564 | 0.0 | 64.56 Neigh | 0.17225 | 0.17225 | 0.17225 | 0.0 | 19.66 Comm | 0.028873 | 0.028873 | 0.028873 | 0.0 | 3.30 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.05 Other | | 0.1089 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 186 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158749 -453.36425 -453.36425 261.99442 26.734057 295.75281 463.4964 -453.36425 0 1158800 -453.36527 -453.36527 -41.510379 -41.993735 -41.49764 -41.039761 -453.36527 0 1158900 -453.36533 -453.36533 4.6470906 -10.130954 4.190895 19.881331 -453.36533 0 1159000 -453.36535 -453.36535 4.1436433 5.8858776 3.4379633 3.107089 -453.36535 0 1159100 -453.36535 -453.36535 0.27781995 0.22880586 0.37579204 0.22886194 -453.36535 0 1159200 -453.36535 -453.36535 -0.070080635 0.090604824 -0.1533061 -0.14754063 -453.36535 0 1159286 -453.36535 -453.36535 -0.035856862 -0.017103947 -0.057959077 -0.032507561 -453.36535 0 Loop time of 0.998919 on 1 procs for 537 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 = -453.364250254 -453.365349356 -453.365349356 Force two-norm initial, final = 0.597544 7.31889e-05 Force max component initial, final = 0.492035 6.15316e-05 Final line search alpha, max atom move = 1 6.15316e-05 Iterations, force evaluations = 537 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64668 | 0.64668 | 0.64668 | 0.0 | 64.74 Neigh | 0.22563 | 0.22563 | 0.22563 | 0.0 | 22.59 Comm | 0.047781 | 0.047781 | 0.047781 | 0.0 | 4.78 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.05 Other | | 0.07822 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 252 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159286 -453.3248 -453.3248 286.15724 86.135202 267.86229 504.47421 -453.3248 0 1159300 -453.32582 -453.32582 186.74525 240.82021 100.6602 218.75534 -453.32582 0 1159400 -453.32603 -453.32603 -59.6173 -66.985737 -74.001726 -37.864437 -453.32603 0 1159500 -453.32604 -453.32604 6.9676525 9.9729753 10.783358 0.14662432 -453.32604 0 1159600 -453.32605 -453.32605 12.766509 13.316431 12.710175 12.272921 -453.32605 0 1159700 -453.32605 -453.32605 -0.19637276 -0.21793976 -0.20579787 -0.16538063 -453.32605 0 1159800 -453.32605 -453.32605 0.034330006 0.032042819 0.02958446 0.04136274 -453.32605 0 1159900 -453.32605 -453.32605 0.0096062743 0.016257768 -0.0019505526 0.014511608 -453.32605 0 1160000 -453.32605 -453.32605 0.0021975258 0.0042577179 -0.00071965533 0.0030545149 -453.32605 0 1160039 -453.32605 -453.32605 0.0010801411 0.0074597253 -0.0040743247 -0.00014497746 -453.32605 0 Loop time of 1.31856 on 1 procs for 753 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 = -453.32479748 -453.326047259 -453.326047259 Force two-norm initial, final = 0.627459 9.87776e-06 Force max component initial, final = 0.535601 7.9218e-06 Final line search alpha, max atom move = 1 7.9218e-06 Iterations, force evaluations = 753 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99421 | 0.99421 | 0.99421 | 0.0 | 75.40 Neigh | 0.14574 | 0.14574 | 0.14574 | 0.0 | 11.05 Comm | 0.055892 | 0.055892 | 0.055892 | 0.0 | 4.24 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.06 Other | | 0.1218 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 207 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160039 -453.28514 -453.28514 307.85964 189.99063 226.70044 506.88786 -453.28514 0 1160100 -453.28631 -453.28631 40.655428 50.834106 48.184895 22.947282 -453.28631 0 1160200 -453.28635 -453.28635 3.1433599 -0.94912552 -1.7345615 12.113767 -453.28635 0 1160300 -453.28636 -453.28636 5.3599274 8.8438434 2.8407999 4.3951389 -453.28636 0 1160400 -453.28637 -453.28637 0.71672089 0.40496458 1.0789868 0.66621129 -453.28637 0 1160500 -453.28637 -453.28637 0.75679926 0.83898187 0.58209436 0.84932155 -453.28637 0 1160600 -453.28637 -453.28637 -0.2376757 -0.36126258 -0.19262962 -0.1591349 -453.28637 0 1160700 -453.28637 -453.28637 -0.03184306 -0.066768117 -0.0088121394 -0.019948923 -453.28637 0 1160800 -453.28637 -453.28637 -8.4153867e-05 0.00099386756 -0.0013601425 0.00011381331 -453.28637 0 1160847 -453.28637 -453.28637 5.1304637e-06 -4.342854e-05 -0.00012979956 0.00018861949 -453.28637 0 Loop time of 1.48703 on 1 procs for 808 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 = -453.285138503 -453.2863669 -453.2863669 Force two-norm initial, final = 0.636551 2.49842e-07 Force max component initial, final = 0.538236 2.00271e-07 Final line search alpha, max atom move = 1 2.00271e-07 Iterations, force evaluations = 808 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0188 | 1.0188 | 1.0188 | 0.0 | 68.52 Neigh | 0.28637 | 0.28637 | 0.28637 | 0.0 | 19.26 Comm | 0.043827 | 0.043827 | 0.043827 | 0.0 | 2.95 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.06 Other | | 0.137 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 270 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160847 -453.25291 -453.25291 538.36803 827.45572 217.92548 569.7229 -453.25291 0 1160900 -453.25498 -453.25498 3.2236072 -3.2029889 -2.7507589 15.62457 -453.25498 0 1161000 -453.2551 -453.2551 4.946846 -16.578755 17.25072 14.168573 -453.2551 0 1161100 -453.25511 -453.25511 3.7723551 5.4556759 2.2555746 3.6058148 -453.25511 0 1161200 -453.25511 -453.25511 -0.55418237 -2.7651537 0.53211168 0.57049493 -453.25511 0 1161300 -453.25511 -453.25511 -0.083036976 -0.19275187 -0.21213292 0.15577385 -453.25511 0 1161400 -453.25511 -453.25511 0.0088644571 0.0056716662 0.0019829686 0.018938736 -453.25511 0 1161470 -453.25511 -453.25511 0.00061258234 -0.0009759828 0.0062036363 -0.0033899065 -453.25511 0 Loop time of 0.895354 on 1 procs for 623 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 = -453.252911214 -453.255107497 -453.255107497 Force two-norm initial, final = 1.10273 7.60559e-06 Force max component initial, final = 0.87876 6.59302e-06 Final line search alpha, max atom move = 1 6.59302e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61464 | 0.61464 | 0.61464 | 0.0 | 68.65 Neigh | 0.16915 | 0.16915 | 0.16915 | 0.0 | 18.89 Comm | 0.035353 | 0.035353 | 0.035353 | 0.0 | 3.95 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.07 Other | | 0.07546 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 184 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161470 -453.24225 -453.24225 233.9345 248.97725 107.20081 345.62544 -453.24225 0 1161500 -453.24275 -453.24275 -9.0997263 -5.1665865 -14.851241 -7.2813513 -453.24275 0 1161600 -453.2428 -453.2428 6.4741891 11.855064 -2.777138 10.344642 -453.2428 0 1161700 -453.24281 -453.24281 0.15637885 -0.32354489 -0.68573326 1.4784147 -453.24281 0 1161800 -453.24281 -453.24281 1.6712426 1.5579518 1.4856518 1.9701242 -453.24281 0 1161900 -453.24281 -453.24281 -0.68119341 -0.12446033 -1.0617037 -0.85741621 -453.24281 0 1162000 -453.24281 -453.24281 0.077508924 0.063962965 0.082848464 0.085715342 -453.24281 0 1162100 -453.24281 -453.24281 0.0057763904 0.006122526 0.016386789 -0.0051801433 -453.24281 0 1162200 -453.24281 -453.24281 0.0027948607 0.0027383429 0.0021492436 0.0034969957 -453.24281 0 1162202 -453.24281 -453.24281 0.0023225134 -0.021266899 0.017252956 0.010981484 -453.24281 0 Loop time of 1.21154 on 1 procs for 732 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 = -453.242253161 -453.242808418 -453.242808418 Force two-norm initial, final = 0.473623 3.15893e-05 Force max component initial, final = 0.367168 2.2593e-05 Final line search alpha, max atom move = 1 2.2593e-05 Iterations, force evaluations = 732 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98429 | 0.98429 | 0.98429 | 0.0 | 81.24 Neigh | 0.099096 | 0.099096 | 0.099096 | 0.0 | 8.18 Comm | 0.047183 | 0.047183 | 0.047183 | 0.0 | 3.89 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.08015 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 151 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162202 -453.22416 -453.22416 203.14157 -17.364789 122.65366 504.13585 -453.22416 0 1162300 -453.22467 -453.22467 -21.136541 -24.893469 -24.162563 -14.353592 -453.22467 0 1162400 -453.22468 -453.22468 1.1563454 2.9720182 2.3231978 -1.8261799 -453.22468 0 1162500 -453.22469 -453.22469 0.20894728 0.23058634 -0.04523599 0.4414915 -453.22469 0 1162600 -453.22469 -453.22469 -0.84172715 -0.90384966 -0.56229016 -1.0590416 -453.22469 0 1162700 -453.22469 -453.22469 -0.06314775 -0.056245689 -0.051352772 -0.081844789 -453.22469 0 1162732 -453.22469 -453.22469 -0.016495899 -0.015178397 -0.016370743 -0.017938558 -453.22469 0 Loop time of 0.961393 on 1 procs for 530 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 = -453.224158868 -453.224685984 -453.224685984 Force two-norm initial, final = 0.556181 3.55615e-05 Force max component initial, final = 0.535623 1.90566e-05 Final line search alpha, max atom move = 1 1.90566e-05 Iterations, force evaluations = 530 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69206 | 0.69206 | 0.69206 | 0.0 | 71.98 Neigh | 0.16519 | 0.16519 | 0.16519 | 0.0 | 17.18 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 1.84 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.06 Other | | 0.0858 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 182 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162732 -453.20088 -453.20088 120.11776 106.70612 -1.3830034 255.03015 -453.20088 0 1162800 -453.20117 -453.20117 27.714896 20.228517 34.824848 28.091322 -453.20117 0 1162900 -453.20124 -453.20124 1.1883969 -0.53465736 -0.80891506 4.9087631 -453.20124 0 1163000 -453.20124 -453.20124 -5.8523968 -8.1644091 -8.610979 -0.7818023 -453.20124 0 1163100 -453.20125 -453.20125 1.3782944 2.034547 3.0745955 -0.97425943 -453.20125 0 1163200 -453.20125 -453.20125 -0.17357366 -0.3345338 0.16080101 -0.34698821 -453.20125 0 1163300 -453.20125 -453.20125 -0.74640243 -2.4085804 1.2315928 -1.0622198 -453.20125 0 1163400 -453.20125 -453.20125 0.83225194 0.67243138 0.70774953 1.1165749 -453.20125 0 1163500 -453.20125 -453.20125 0.11068786 0.11014901 0.074431574 0.14748298 -453.20125 0 1163600 -453.20125 -453.20125 -0.006574896 -0.011219084 -0.0030307139 -0.0054748899 -453.20125 0 1163655 -453.20125 -453.20125 -0.0066479132 0.0044023854 -0.0012891836 -0.023056941 -453.20125 0 Loop time of 1.78532 on 1 procs for 923 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 = -453.200880779 -453.201254473 -453.201254473 Force two-norm initial, final = 0.295989 2.61709e-05 Force max component initial, final = 0.270973 2.44957e-05 Final line search alpha, max atom move = 1 2.44957e-05 Iterations, force evaluations = 923 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2651 | 1.2651 | 1.2651 | 0.0 | 70.86 Neigh | 0.29525 | 0.29525 | 0.29525 | 0.0 | 16.54 Comm | 0.082504 | 0.082504 | 0.082504 | 0.0 | 4.62 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.05 Other | | 0.1413 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 334 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163655 -453.17588 -453.17588 -539.81429 -1014.9671 -243.2573 -361.21848 -453.17588 0 1163700 -453.17762 -453.17762 35.978936 106.86388 14.824301 -13.751378 -453.17762 0 1163800 -453.17778 -453.17778 10.295617 10.673478 10.661096 9.5522767 -453.17778 0 1163900 -453.17783 -453.17783 1.9709354 0.51475997 3.3445848 2.0534613 -453.17783 0 1164000 -453.17784 -453.17784 3.1874038 -8.1705323 -7.2177439 24.950488 -453.17784 0 1164100 -453.17786 -453.17786 -0.56833776 -1.3174062 -1.3151005 0.92749348 -453.17786 0 1164200 -453.17786 -453.17786 -0.091085552 0.2588875 1.161422 -1.6935662 -453.17786 0 1164300 -453.17786 -453.17786 -0.15732602 -0.073043795 0.047536348 -0.44647062 -453.17786 0 1164323 -453.17786 -453.17786 -0.026294786 -0.011144117 0.032997611 -0.10073785 -453.17786 0 Loop time of 1.49617 on 1 procs for 668 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.175878685 -453.177863097 -453.177863097 Force two-norm initial, final = 1.1803 0.000117266 Force max component initial, final = 1.0785 0.000107015 Final line search alpha, max atom move = 1 0.000107015 Iterations, force evaluations = 668 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95715 | 0.95715 | 0.95715 | 0.0 | 63.97 Neigh | 0.33424 | 0.33424 | 0.33424 | 0.0 | 22.34 Comm | 0.084366 | 0.084366 | 0.084366 | 0.0 | 5.64 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.05 Other | | 0.1196 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 360 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164323 -453.17368 -453.17368 -239.56563 -547.13657 -148.44997 -23.110338 -453.17368 0 1164400 -453.17448 -453.17448 5.3081795 4.0031523 38.88294 -26.961554 -453.17448 0 1164500 -453.17453 -453.17453 -42.914584 -58.298691 -58.381948 -12.063111 -453.17453 0 1164600 -453.17455 -453.17455 0.1803736 -0.64011619 -0.8472038 2.0284408 -453.17455 0 1164700 -453.17456 -453.17456 -2.3828158 0.38361187 -3.8132477 -3.7188117 -453.17456 0 1164800 -453.17456 -453.17456 1.0970253 -0.51556424 0.74230731 3.0643328 -453.17456 0 1164900 -453.17456 -453.17456 -0.10077675 -0.0060695234 -0.2701718 -0.02608892 -453.17456 0 1165000 -453.17456 -453.17456 -0.014122167 -0.020976057 -0.10479441 0.083403966 -453.17456 0 1165100 -453.17456 -453.17456 0.0014363583 -0.0064458191 0.0078932006 0.0028616936 -453.17456 0 1165200 -453.17456 -453.17456 -0.0013948824 0.00092378994 -0.0052248371 0.00011639999 -453.17456 0 1165300 -453.17456 -453.17456 0.0022185851 0.0045775484 -0.0012867849 0.0033649918 -453.17456 0 1165400 -453.17456 -453.17456 -4.9789444e-05 0.0018893846 0.0014262508 -0.0034650037 -453.17456 0 1165500 -453.17456 -453.17456 1.8383503e-07 -1.1387792e-06 -2.2693171e-06 3.9596014e-06 -453.17456 0 1165600 -453.17456 -453.17456 2.1931796e-07 2.2204844e-07 6.6017848e-08 3.6988758e-07 -453.17456 0 1165700 -453.17456 -453.17456 -2.0985067e-08 2.8601537e-09 -4.208703e-08 -2.3728325e-08 -453.17456 0 1165777 -453.17456 -453.17456 -4.3993427e-10 2.7702684e-09 3.2090289e-09 -7.2991001e-09 -453.17456 0 Loop time of 1.98899 on 1 procs for 1454 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 = -453.173675288 -453.174558391 -453.174558391 Force two-norm initial, final = 0.611253 1.07891e-11 Force max component initial, final = 0.581179 7.75134e-12 Final line search alpha, max atom move = 1 7.75134e-12 Iterations, force evaluations = 1454 2932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5816 | 1.5816 | 1.5816 | 0.0 | 79.52 Neigh | 0.16845 | 0.16845 | 0.16845 | 0.0 | 8.47 Comm | 0.071427 | 0.071427 | 0.071427 | 0.0 | 3.59 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0015278 | 0.0015278 | 0.0015278 | 0.0 | 0.08 Other | | 0.1657 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 224 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165777 -453.17332 -453.17332 -160.89718 -203.25424 -197.91399 -81.523294 -453.17332 0 1165800 -453.17377 -453.17377 33.643646 62.946293 51.641173 -13.656527 -453.17377 0 1165900 -453.17379 -453.17379 0.72425023 1.6122504 1.3413828 -0.78088245 -453.17379 0 1166000 -453.17379 -453.17379 -0.44405409 0.70465512 1.2576194 -3.2944369 -453.17379 0 1166100 -453.17379 -453.17379 -1.0192836 -1.2654954 -1.6666925 -0.1256628 -453.17379 0 1166200 -453.1738 -453.1738 0.2203031 -0.16772488 0.22163488 0.6069993 -453.1738 0 1166300 -453.1738 -453.1738 -0.053653201 -0.10519998 -0.022322634 -0.033436991 -453.1738 0 1166400 -453.1738 -453.1738 -0.010376626 -0.02299356 -0.0032001505 -0.0049361676 -453.1738 0 1166444 -453.1738 -453.1738 -0.010529959 -0.020189853 0.0066826834 -0.018082707 -453.1738 0 Loop time of 1.22796 on 1 procs for 667 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 = -453.173316036 -453.173797266 -453.173797266 Force two-norm initial, final = 0.326751 3.03029e-05 Force max component initial, final = 0.215872 2.14441e-05 Final line search alpha, max atom move = 1 2.14441e-05 Iterations, force evaluations = 667 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92843 | 0.92843 | 0.92843 | 0.0 | 75.61 Neigh | 0.13412 | 0.13412 | 0.13412 | 0.0 | 10.92 Comm | 0.04666 | 0.04666 | 0.04666 | 0.0 | 3.80 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.06 Other | | 0.1179 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 160 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 : 1166444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166444 -453.17065 -453.17065 -75.379372 -124.81656 -173.72581 72.404258 -453.17065 0 1166500 -453.17125 -453.17125 -137.86886 -128.60568 -122.75333 -162.24757 -453.17125 0 1166600 -453.17161 -453.17161 15.102596 -128.81298 53.686712 120.43405 -453.17161 0 1166700 -453.17194 -453.17194 -44.963355 -41.500713 -56.36342 -37.02593 -453.17194 0 1166800 -453.172 -453.172 -5.8962319 -61.439219 36.458509 7.2920147 -453.172 0 1166900 -453.17202 -453.17202 14.356014 16.247649 13.100354 13.720039 -453.17202 0 1167000 -453.17204 -453.17204 1.7440934 2.9223448 2.3888109 -0.078875469 -453.17204 0 1167100 -453.17205 -453.17205 1.8822587 1.9924448 0.79078021 2.863551 -453.17205 0 1167200 -453.17208 -453.17208 0.2664261 0.7213753 0.1125461 -0.034643088 -453.17208 0 1167300 -453.17208 -453.17208 -0.020996358 -0.10829495 0.002697903 0.042607972 -453.17208 0 1167400 -453.17208 -453.17208 0.0025198757 -0.00026438373 0.0021450093 0.0056790014 -453.17208 0 1167500 -453.17208 -453.17208 -0.0012393614 -0.0011991357 -0.0012648673 -0.0012540812 -453.17208 0 1167596 -453.17208 -453.17208 -0.00085170857 -0.0007967465 -0.00088954905 -0.00086883018 -453.17208 0 Loop time of 2.39923 on 1 procs for 1152 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 = -453.17065393 -453.172077081 -453.172077081 Force two-norm initial, final = 0.253345 1.57339e-06 Force max component initial, final = 0.184499 9.44549e-07 Final line search alpha, max atom move = 1 9.44549e-07 Iterations, force evaluations = 1152 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5444 | 1.5444 | 1.5444 | 0.0 | 64.37 Neigh | 0.51595 | 0.51595 | 0.51595 | 0.0 | 21.50 Comm | 0.1087 | 0.1087 | 0.1087 | 0.0 | 4.53 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.05 Other | | 0.2287 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 682 Dangerous builds = 518 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167596 -453.16816 -453.16816 -146.12208 -36.04623 -296.33096 -105.98905 -453.16816 0 1167600 -453.16823 -453.16823 -111.39634 -302.155 -20.212167 -11.821844 -453.16823 0 1167700 -453.16868 -453.16868 -33.455486 -26.462125 -21.486577 -52.417756 -453.16868 0 1167800 -453.1687 -453.1687 -14.074104 -15.488976 -20.165561 -6.5677737 -453.1687 0 1167900 -453.16871 -453.16871 -0.11987874 5.0988106 -1.4493145 -4.0091324 -453.16871 0 1168000 -453.16871 -453.16871 -0.071890925 0.10825982 -0.50666855 0.18273596 -453.16871 0 1168100 -453.16872 -453.16872 1.2184118 2.0296931 1.6071793 0.018363006 -453.16872 0 1168200 -453.16872 -453.16872 -0.3585213 -0.073196835 -0.041394836 -0.96097224 -453.16872 0 1168300 -453.16872 -453.16872 6.1879191 3.0625341 4.060058 11.441165 -453.16872 0 1168400 -453.16873 -453.16873 -5.4409302 -5.7762508 -4.4481144 -6.0984256 -453.16873 0 1168500 -453.16873 -453.16873 -1.6563168 -0.36410612 -2.7244439 -1.8804004 -453.16873 0 1168600 -453.16873 -453.16873 -1.8746203 -3.1989747 1.7860851 -4.2109712 -453.16873 0 1168700 -453.16873 -453.16873 -0.65969765 -0.89934269 -0.32212916 -0.75762111 -453.16873 0 1168800 -453.16873 -453.16873 -0.25124612 -0.095789534 -0.5560944 -0.10185443 -453.16873 0 1168900 -453.16873 -453.16873 0.036589095 0.08188812 -0.0078289708 0.035708136 -453.16873 0 1169000 -453.16873 -453.16873 0.11609813 -0.028929447 0.25137614 0.1258477 -453.16873 0 1169100 -453.16873 -453.16873 -0.00010196605 -0.00023653733 -8.1424108e-05 1.2063298e-05 -453.16873 0 1169200 -453.16873 -453.16873 -6.5866893e-08 3.5098786e-06 -2.1220914e-06 -1.5853879e-06 -453.16873 0 1169300 -453.16873 -453.16873 8.382599e-08 1.8081682e-07 3.0211274e-07 -2.3145159e-07 -453.16873 0 1169400 -453.16873 -453.16873 4.1107357e-08 5.2304812e-08 3.6602949e-08 3.4414309e-08 -453.16873 0 1169435 -453.16873 -453.16873 4.7928877e-09 1.6136058e-08 -9.3228904e-09 7.5654961e-09 -453.16873 0 Loop time of 2.7776 on 1 procs for 1839 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 = -453.168158274 -453.168734132 -453.168734132 Force two-norm initial, final = 0.345979 2.28652e-11 Force max component initial, final = 0.314627 1.7125e-11 Final line search alpha, max atom move = 1 1.7125e-11 Iterations, force evaluations = 1839 3678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2162 | 2.2162 | 2.2162 | 0.0 | 79.79 Neigh | 0.23546 | 0.23546 | 0.23546 | 0.0 | 8.48 Comm | 0.0873 | 0.0873 | 0.0873 | 0.0 | 3.14 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.01 Modify | 0.0018802 | 0.0018802 | 0.0018802 | 0.0 | 0.07 Other | | 0.2364 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 286 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169435 -453.15643 -453.15643 154.98871 201.65961 -230.00016 493.30669 -453.15643 0 1169500 -453.15847 -453.15847 6.1885958 -3.3587775 -8.3948433 30.319408 -453.15847 0 1169600 -453.159 -453.159 13.609676 -20.125085 -39.954397 100.90851 -453.159 0 1169700 -453.15904 -453.15904 -11.43336 -7.8912363 -7.7910701 -18.617773 -453.15904 0 1169800 -453.15906 -453.15906 0.0030265466 6.6647414 5.8104072 -12.466069 -453.15906 0 1169900 -453.15906 -453.15906 2.3904967 2.9504999 4.6091663 -0.38817618 -453.15906 0 1170000 -453.15906 -453.15906 0.386822 0.11814659 0.12377525 0.91854417 -453.15906 0 1170100 -453.15906 -453.15906 -2.2292706 0.42455186 -1.8903944 -5.2219693 -453.15906 0 1170200 -453.15906 -453.15906 -0.18072062 -0.95385911 2.6004761 -2.1887789 -453.15906 0 1170300 -453.15906 -453.15906 -0.050972702 -0.26003504 0.061470698 0.045646238 -453.15906 0 1170400 -453.15906 -453.15906 0.0085219631 -0.0083437546 0.028961804 0.0049478403 -453.15906 0 1170500 -453.15906 -453.15906 0.011995639 0.057830977 -0.0073821494 -0.01446191 -453.15906 0 1170600 -453.15906 -453.15906 0.0093083487 0.0052316457 0.013783927 0.008909473 -453.15906 0 1170700 -453.15906 -453.15906 0.0038714465 0.0030571751 0.005406421 0.0031507433 -453.15906 0 1170800 -453.15906 -453.15906 0.0003332997 0.00046682275 7.4438078e-05 0.00045863826 -453.15906 0 1170900 -453.15906 -453.15906 -1.5486745e-06 -9.7145933e-06 -2.3974892e-06 7.4660592e-06 -453.15906 0 1170936 -453.15906 -453.15906 -1.7136639e-07 1.9725525e-07 -4.7876657e-07 -2.3258784e-07 -453.15906 0 Loop time of 2.09342 on 1 procs for 1501 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 = -453.156429673 -453.159062155 -453.159062155 Force two-norm initial, final = 0.619114 6.2375e-10 Force max component initial, final = 0.523661 5.08572e-10 Final line search alpha, max atom move = 1 5.08572e-10 Iterations, force evaluations = 1501 3006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5416 | 1.5416 | 1.5416 | 0.0 | 73.64 Neigh | 0.30007 | 0.30007 | 0.30007 | 0.0 | 14.33 Comm | 0.078249 | 0.078249 | 0.078249 | 0.0 | 3.74 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.07 Other | | 0.1717 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 504 Dangerous builds = 402 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170936 -453.1503 -453.1503 39.817236 142.27424 -174.2415 151.41897 -453.1503 0 1171000 -453.153 -453.153 -491.29748 -637.66951 -502.34884 -333.8741 -453.153 0 1171100 -453.15508 -453.15508 58.083825 102.208 77.541509 -5.4980344 -453.15508 0 1171200 -453.15565 -453.15565 392.26796 344.15799 332.95554 499.69035 -453.15565 0 1171300 -453.15655 -453.15655 106.1588 153.0037 92.429937 73.04276 -453.15655 0 1171400 -453.15667 -453.15667 -8.3415328 -7.9479454 -7.2922979 -9.7843551 -453.15667 0 1171500 -453.15677 -453.15677 84.215188 67.188935 50.342776 135.11385 -453.15677 0 1171600 -453.15684 -453.15684 1.8470595 -0.71276508 -2.4927794 8.746723 -453.15684 0 1171700 -453.15691 -453.15691 16.894204 19.858826 21.026701 9.7970859 -453.15691 0 1171800 -453.15691 -453.15691 -0.16388401 -1.0937877 -1.4908724 2.0930081 -453.15691 0 1171900 -453.15691 -453.15691 0.35823114 2.5601335 -0.28137584 -1.2040643 -453.15691 0 1172000 -453.15691 -453.15691 -0.049681703 -0.63013797 -0.56624812 1.047341 -453.15691 0 1172100 -453.15691 -453.15691 0.49531082 0.18757401 0.36301425 0.93534421 -453.15691 0 1172200 -453.15691 -453.15691 -0.028239408 -0.0049560598 0.023935546 -0.10369771 -453.15691 0 1172300 -453.15691 -453.15691 -0.0028312401 -0.0059077832 0.00030914208 -0.0028950793 -453.15691 0 1172400 -453.15691 -453.15691 -7.5266372e-06 -0.00028085075 0.00021955029 3.8720549e-05 -453.15691 0 1172500 -453.15691 -453.15691 -4.162661e-08 8.4756282e-07 -6.9648539e-07 -2.7595726e-07 -453.15691 0 1172600 -453.15691 -453.15691 -1.7657075e-08 -7.2901939e-08 -2.639644e-08 4.6327155e-08 -453.15691 0 1172688 -453.15691 -453.15691 -2.2542498e-09 -8.2166897e-09 -1.7185328e-08 1.8639268e-08 -453.15691 0 Loop time of 3.40867 on 1 procs for 1752 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 = -453.150299082 -453.156913079 -453.156913079 Force two-norm initial, final = 0.297685 3.02472e-11 Force max component initial, final = 0.18501 1.98018e-11 Final line search alpha, max atom move = 1 1.98018e-11 Iterations, force evaluations = 1752 3582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1224 | 2.1224 | 2.1224 | 0.0 | 62.26 Neigh | 0.78339 | 0.78339 | 0.78339 | 0.0 | 22.98 Comm | 0.17353 | 0.17353 | 0.17353 | 0.0 | 5.09 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0017245 | 0.0017245 | 0.0017245 | 0.0 | 0.05 Other | | 0.3274 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 992 Dangerous builds = 801 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172688 -453.1574 -453.1574 -158.30032 142.06968 -205.00262 -411.96804 -453.1574 0 1172700 -453.15808 -453.15808 239.47263 405.83932 419.81231 -107.23374 -453.15808 0 1172800 -453.15857 -453.15857 -57.055304 -49.998201 -28.314296 -92.853416 -453.15857 0 1172900 -453.15862 -453.15862 -12.747591 -11.432072 -10.835915 -15.974787 -453.15862 0 1173000 -453.15864 -453.15864 10.065225 3.5214797 14.675724 11.998471 -453.15864 0 1173100 -453.15865 -453.15865 -2.4070288 -3.754329 -4.3246142 0.85785673 -453.15865 0 1173200 -453.15867 -453.15867 3.8629594 1.6291023 0.59663628 9.3631396 -453.15867 0 1173300 -453.15869 -453.15869 7.9031267 10.13348 5.0768281 8.499072 -453.15869 0 1173400 -453.1587 -453.1587 2.2257279 2.8618697 2.7389889 1.0763253 -453.1587 0 1173500 -453.1587 -453.1587 -18.763397 -17.841293 -18.450662 -19.998235 -453.1587 0 1173600 -453.15871 -453.15871 1.5539247 0.48511647 -0.090731776 4.2673894 -453.15871 0 1173700 -453.15871 -453.15871 12.496833 15.18164 10.591146 11.717714 -453.15871 0 1173800 -453.15871 -453.15871 -0.068485143 -0.12016935 -0.10178362 0.016497533 -453.15871 0 1173900 -453.15871 -453.15871 0.0013182451 0.0015633302 0.0019822843 0.00040912075 -453.15871 0 1174000 -453.15871 -453.15871 -0.00024332314 4.039153e-06 -0.00057050587 -0.00016350269 -453.15871 0 1174100 -453.15871 -453.15871 -5.6573512e-07 1.7242311e-06 3.4002018e-06 -6.8216383e-06 -453.15871 0 1174200 -453.15871 -453.15871 4.4919373e-07 5.5516314e-07 2.2902944e-07 5.6338862e-07 -453.15871 0 1174240 -453.15871 -453.15871 -1.2079176e-08 -2.1976084e-08 -1.1327909e-08 -2.9335346e-09 -453.15871 0 Loop time of 2.38351 on 1 procs for 1552 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 = -453.157399537 -453.15871262 -453.15871262 Force two-norm initial, final = 0.520439 3.90645e-11 Force max component initial, final = 0.437243 2.33215e-11 Final line search alpha, max atom move = 1 2.33215e-11 Iterations, force evaluations = 1552 3234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6155 | 1.6155 | 1.6155 | 0.0 | 67.78 Neigh | 0.4776 | 0.4776 | 0.4776 | 0.0 | 20.04 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 4.27 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.07 Other | | 0.1866 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 698 Dangerous builds = 522 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174240 -453.15048 -453.15048 385.4304 540.85032 -60.515383 675.95628 -453.15048 0 1174300 -453.15676 -453.15676 -197.56599 -130.53072 -99.200391 -362.96685 -453.15676 0 1174400 -453.15746 -453.15746 -7.1212844 -11.78465 -13.458202 3.8789987 -453.15746 0 1174500 -453.15758 -453.15758 -56.595427 -64.165584 -64.282084 -41.338614 -453.15758 0 1174600 -453.1576 -453.1576 -1.1121769 -1.015834 -22.535621 20.214924 -453.1576 0 1174700 -453.15771 -453.15771 39.545402 48.524881 -47.138995 117.25032 -453.15771 0 1174800 -453.15772 -453.15772 17.128181 20.838896 22.860022 7.6856252 -453.15772 0 1174900 -453.15772 -453.15772 -0.92706499 -0.62132396 -0.88974297 -1.270128 -453.15772 0 1175000 -453.15772 -453.15772 0.39015967 0.1882813 0.59306662 0.38913109 -453.15772 0 1175100 -453.15772 -453.15772 -0.02407156 -0.0063107218 -0.042539594 -0.023364364 -453.15772 0 1175200 -453.15772 -453.15772 -0.0070347694 -0.0072519066 0.001878218 -0.01573062 -453.15772 0 1175269 -453.15772 -453.15772 0.0058458537 0.004662943 0.0074053072 0.0054693108 -453.15772 0 Loop time of 1.55707 on 1 procs for 1029 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 = -453.150484185 -453.157724865 -453.157724865 Force two-norm initial, final = 0.940574 1.92108e-05 Force max component initial, final = 0.71744 7.86405e-06 Final line search alpha, max atom move = 1 7.86405e-06 Iterations, force evaluations = 1029 2069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9879 | 0.9879 | 0.9879 | 0.0 | 63.45 Neigh | 0.42879 | 0.42879 | 0.42879 | 0.0 | 27.54 Comm | 0.045845 | 0.045845 | 0.045845 | 0.0 | 2.94 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.07 Other | | 0.09323 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 555 Dangerous builds = 427 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175269 -453.13364 -453.13364 248.40626 351.49792 25.317048 368.40381 -453.13364 0 1175300 -453.13477 -453.13477 8.9628046 -5.2179366 -7.296342 39.402692 -453.13477 0 1175400 -453.13499 -453.13499 -7.0288434 -2.478798 -7.3327844 -11.274948 -453.13499 0 1175500 -453.13502 -453.13502 -5.746136 -2.8728661 -2.9083555 -11.457186 -453.13502 0 1175600 -453.13504 -453.13504 -3.8754979 -2.5517262 -4.2362983 -4.8384693 -453.13504 0 1175700 -453.13505 -453.13505 -27.309099 -30.329903 -17.833461 -33.763934 -453.13505 0 1175800 -453.13507 -453.13507 -4.2744932 -3.5847479 -3.6749693 -5.5637622 -453.13507 0 1175900 -453.13507 -453.13507 -9.9066634 -5.428417 -5.7025855 -18.588988 -453.13507 0 1176000 -453.13507 -453.13507 0.30021884 -0.29391587 -0.25368316 1.4482556 -453.13507 0 1176100 -453.13508 -453.13508 -3.3637565 -3.4299323 -2.7435958 -3.9177413 -453.13508 0 1176200 -453.13508 -453.13508 -1.4229516 0.76297807 -1.2421556 -3.7896773 -453.13508 0 1176300 -453.13508 -453.13508 0.22123358 0.24313108 0.45990293 -0.039333279 -453.13508 0 1176400 -453.13508 -453.13508 -0.080506974 -0.029175767 -0.14952376 -0.062821397 -453.13508 0 1176500 -453.13508 -453.13508 -0.11408289 -0.16108078 -0.052594522 -0.12857337 -453.13508 0 1176571 -453.13508 -453.13508 0.033170621 0.084942159 -0.017266394 0.031836097 -453.13508 0 Loop time of 1.77527 on 1 procs for 1302 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 = -453.133644349 -453.1350849 -453.1350849 Force two-norm initial, final = 0.560804 9.96687e-05 Force max component initial, final = 0.391108 9.01891e-05 Final line search alpha, max atom move = 1 9.01891e-05 Iterations, force evaluations = 1302 2635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2437 | 1.2437 | 1.2437 | 0.0 | 70.06 Neigh | 0.31941 | 0.31941 | 0.31941 | 0.0 | 17.99 Comm | 0.066834 | 0.066834 | 0.066834 | 0.0 | 3.76 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.08 Other | | 0.1437 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 608 Dangerous builds = 437 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176571 -453.08837 -453.08837 342.33106 348.75467 91.515212 586.72331 -453.08837 0 1176600 -453.09241 -453.09241 -39.122791 5.7216323 134.54967 -257.63967 -453.09241 0 1176700 -453.09311 -453.09311 57.522545 85.058377 71.495057 16.0142 -453.09311 0 1176800 -453.09329 -453.09329 -5.6499476 -5.1508301 -7.0710038 -4.7280089 -453.09329 0 1176900 -453.0933 -453.0933 2.2620473 3.8009913 3.6155675 -0.63041672 -453.0933 0 1177000 -453.09331 -453.09331 -1.5664823 -2.0627897 1.4341491 -4.0708061 -453.09331 0 1177100 -453.09331 -453.09331 1.8761123 2.6160684 1.1612926 1.8509761 -453.09331 0 1177200 -453.09331 -453.09331 -0.10707304 0.18391648 -0.25606313 -0.24907247 -453.09331 0 1177300 -453.09331 -453.09331 -0.020852638 0.0047095485 -0.072719674 0.0054522102 -453.09331 0 1177400 -453.09331 -453.09331 -0.016071506 -0.043435999 -0.015041353 0.010262835 -453.09331 0 1177500 -453.09331 -453.09331 -0.00079843482 -0.0025512357 -0.0010887549 0.0012446862 -453.09331 0 1177552 -453.09331 -453.09331 -0.0040755824 -0.0047912295 -0.00093887522 -0.0064966426 -453.09331 0 Loop time of 1.09524 on 1 procs for 981 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 = -453.08836714 -453.093311066 -453.093311066 Force two-norm initial, final = 0.759426 8.83996e-06 Force max component initial, final = 0.622994 6.89667e-06 Final line search alpha, max atom move = 1 6.89667e-06 Iterations, force evaluations = 981 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75374 | 0.75374 | 0.75374 | 0.0 | 68.82 Neigh | 0.17214 | 0.17214 | 0.17214 | 0.0 | 15.72 Comm | 0.041846 | 0.041846 | 0.041846 | 0.0 | 3.82 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.10 Other | | 0.1262 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 352 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177552 -453.02861 -453.02861 308.97458 301.32857 84.400644 541.19452 -453.02861 0 1177600 -453.03221 -453.03221 15.231471 -19.611214 -2.279086 67.584713 -453.03221 0 1177700 -453.0326 -453.0326 -3.2376955 -5.5269897 -0.89891858 -3.2871784 -453.0326 0 1177800 -453.03278 -453.03278 3.5677163 4.6507052 6.1176059 -0.065162087 -453.03278 0 1177900 -453.03279 -453.03279 19.178855 17.760172 9.09935 30.677043 -453.03279 0 1178000 -453.0328 -453.0328 -2.9918524 -3.6734694 -3.6761455 -1.6259423 -453.0328 0 1178100 -453.03282 -453.03282 1.9814591 -4.900789 8.0258595 2.8193069 -453.03282 0 1178200 -453.03282 -453.03282 1.2317697 -1.9271453 -2.1303893 7.7528437 -453.03282 0 1178300 -453.03283 -453.03283 0.7341991 2.5721685 1.5000351 -1.8696063 -453.03283 0 1178400 -453.03283 -453.03283 0.24941673 -0.031093274 0.33528794 0.44405553 -453.03283 0 1178500 -453.03283 -453.03283 -0.0014177348 -0.0019011261 -0.0018755447 -0.0004765337 -453.03283 0 1178521 -453.03283 -453.03283 0.0012596202 -0.0017491563 0.0036413782 0.0018866387 -453.03283 0 Loop time of 1.31267 on 1 procs for 969 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 = -453.028605172 -453.032827978 -453.032827978 Force two-norm initial, final = 0.703474 5.23549e-06 Force max component initial, final = 0.574821 3.86881e-06 Final line search alpha, max atom move = 1 3.86881e-06 Iterations, force evaluations = 969 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87409 | 0.87409 | 0.87409 | 0.0 | 66.59 Neigh | 0.19371 | 0.19371 | 0.19371 | 0.0 | 14.76 Comm | 0.096288 | 0.096288 | 0.096288 | 0.0 | 7.34 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.08 Other | | 0.1474 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 401 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178521 -452.95314 -452.95314 294.94951 290.27445 97.578848 496.99522 -452.95314 0 1178600 -452.95644 -452.95644 -23.552493 -23.117537 -23.165595 -24.374346 -452.95644 0 1178700 -452.95651 -452.95651 0.59217504 0.21003001 -0.58014033 2.1466355 -452.95651 0 1178800 -452.95652 -452.95652 -0.3419176 -0.64953777 -0.16235558 -0.21385945 -452.95652 0 1178900 -452.95652 -452.95652 -0.06857133 -0.26318665 -0.19088533 0.24835799 -452.95652 0 1179000 -452.95652 -452.95652 -0.059611724 -0.15183413 -0.19329834 0.16629729 -452.95652 0 1179100 -452.95652 -452.95652 -0.014273511 -0.007389574 -0.02649677 -0.008934189 -452.95652 0 1179200 -452.95652 -452.95652 -0.0026259526 -0.01353112 -0.0040099307 0.0096631928 -452.95652 0 1179300 -452.95652 -452.95652 3.9666088e-06 -4.2666705e-05 -1.8719387e-05 7.3285919e-05 -452.95652 0 1179400 -452.95652 -452.95652 1.9319414e-06 2.4455438e-06 1.7240823e-06 1.6261982e-06 -452.95652 0 1179447 -452.95652 -452.95652 -2.4877481e-06 -1.8030279e-06 -3.0037958e-06 -2.6564206e-06 -452.95652 0 Loop time of 1.13511 on 1 procs for 926 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 = -452.953135998 -452.95652153 -452.95652153 Force two-norm initial, final = 0.66842 4.76198e-09 Force max component initial, final = 0.528013 3.19193e-09 Final line search alpha, max atom move = 1 3.19193e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85463 | 0.85463 | 0.85463 | 0.0 | 75.29 Neigh | 0.13757 | 0.13757 | 0.13757 | 0.0 | 12.12 Comm | 0.032334 | 0.032334 | 0.032334 | 0.0 | 2.85 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.08 Other | | 0.1095 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 260 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179447 -452.8684 -452.8684 656.42309 559.78181 394.01519 1015.4723 -452.8684 0 1179500 -452.8748 -452.8748 -54.90303 -63.553167 -65.893439 -35.262484 -452.8748 0 1179600 -452.8752 -452.8752 31.342952 26.548606 23.440924 44.039326 -452.8752 0 1179700 -452.87522 -452.87522 2.2961548 2.7336325 2.865791 1.2890408 -452.87522 0 1179800 -452.87522 -452.87522 2.1500193 1.6009852 2.2014806 2.6475921 -452.87522 0 1179900 -452.87522 -452.87522 -2.9028303 -2.9093065 -3.0325911 -2.7665932 -452.87522 0 1180000 -452.87522 -452.87522 -0.77456159 -1.2706123 0.081511348 -1.1345838 -452.87522 0 1180100 -452.87522 -452.87522 0.0018656275 0.014881887 -0.016260595 0.0069755905 -452.87522 0 1180200 -452.87522 -452.87522 0.00016750005 0.0031744523 -0.0020802913 -0.00059166094 -452.87522 0 1180296 -452.87522 -452.87522 2.5408219e-05 2.6831753e-05 2.7602955e-05 2.1789948e-05 -452.87522 0 Loop time of 1.32997 on 1 procs for 849 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 = -452.86840411 -452.875220391 -452.875220391 Force two-norm initial, final = 1.34105 6.03348e-08 Force max component initial, final = 1.07903 2.93422e-08 Final line search alpha, max atom move = 1 2.93422e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90275 | 0.90275 | 0.90275 | 0.0 | 67.88 Neigh | 0.26756 | 0.26756 | 0.26756 | 0.0 | 20.12 Comm | 0.055103 | 0.055103 | 0.055103 | 0.0 | 4.14 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.07 Other | | 0.1035 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 310 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180296 -452.80028 -452.80028 577.24216 422.05889 331.32283 978.34475 -452.80028 0 1180300 -452.80097 -452.80097 -53.067197 -337.47587 -396.07246 574.34674 -452.80097 0 1180400 -452.80591 -452.80591 41.872711 5.9988683 55.818253 63.801013 -452.80591 0 1180500 -452.80596 -452.80596 1.60667 1.371232 1.804137 1.644641 -452.80596 0 1180600 -452.80596 -452.80596 -1.4847605 -1.5976567 -1.608112 -1.2485129 -452.80596 0 1180700 -452.80596 -452.80596 -0.067913002 -0.31346517 0.060300287 0.049425876 -452.80596 0 1180735 -452.80596 -452.80596 -0.0066296613 -0.0059244635 0.033377992 -0.047342513 -452.80596 0 Loop time of 0.526998 on 1 procs for 439 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 = -452.800275651 -452.80596107 -452.80596107 Force two-norm initial, final = 1.2239 8.06607e-05 Force max component initial, final = 1.03999 5.03233e-05 Final line search alpha, max atom move = 1 5.03233e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3666 | 0.3666 | 0.3666 | 0.0 | 69.56 Neigh | 0.10503 | 0.10503 | 0.10503 | 0.0 | 19.93 Comm | 0.015851 | 0.015851 | 0.015851 | 0.0 | 3.01 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.08 Other | | 0.03899 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 160 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180735 -452.72888 -452.72888 357.05426 80.211806 168.72635 822.22464 -452.72888 0 1180800 -452.73264 -452.73264 36.290562 -43.162755 -11.833998 163.86844 -452.73264 0 1180900 -452.73274 -452.73274 16.321306 18.393624 18.433246 12.137047 -452.73274 0 1181000 -452.73276 -452.73276 -2.837904 -1.0217092 -2.3583148 -5.133688 -452.73276 0 1181100 -452.73276 -452.73276 1.5495094 2.6603176 0.77264457 1.2155659 -452.73276 0 1181116 -452.73276 -452.73276 0.12552922 0.16991824 0.1761324 0.030537024 -452.73276 0 Loop time of 0.591538 on 1 procs for 381 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 = -452.728879633 -452.732764408 -452.732764408 Force two-norm initial, final = 0.930136 0.000330614 Force max component initial, final = 0.87431 0.000187328 Final line search alpha, max atom move = 1 0.000187328 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37862 | 0.37862 | 0.37862 | 0.0 | 64.01 Neigh | 0.14997 | 0.14997 | 0.14997 | 0.0 | 25.35 Comm | 0.017828 | 0.017828 | 0.017828 | 0.0 | 3.01 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.08 Other | | 0.0446 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 266 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181116 -452.73525 -452.73525 -12.112247 -11.231802 8.1016792 -33.206618 -452.73525 0 1181200 -452.73526 -452.73526 -6.6231255 -7.1579851 -4.7492214 -7.9621701 -452.73526 0 1181300 -452.73526 -452.73526 0.20525218 0.18685105 0.18650802 0.24239747 -452.73526 0 1181400 -452.73526 -452.73526 -0.0084668362 -0.011937408 -0.018479755 0.0050166538 -452.73526 0 1181500 -452.73526 -452.73526 -0.013212812 -0.018531419 -0.0068095244 -0.014297494 -452.73526 0 1181584 -452.73526 -452.73526 -0.0084412274 -0.011406516 -0.0085424843 -0.0053746818 -452.73526 0 Loop time of 0.559988 on 1 procs for 468 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 = -452.735252305 -452.735258968 -452.735258968 Force two-norm initial, final = 0.0394535 2.53039e-05 Force max component initial, final = 0.0353175 1.21316e-05 Final line search alpha, max atom move = 1 1.21316e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45686 | 0.45686 | 0.45686 | 0.0 | 81.58 Neigh | 0.025678 | 0.025678 | 0.025678 | 0.0 | 4.59 Comm | 0.023066 | 0.023066 | 0.023066 | 0.0 | 4.12 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.08 Other | | 0.05384 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 42 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 : 1181584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181584 -452.65927 -452.65927 326.22514 59.311997 162.51312 756.85029 -452.65927 0 1181600 -452.66202 -452.66202 -49.741156 -23.710735 -78.0283 -47.484433 -452.66202 0 1181700 -452.66248 -452.66248 -22.783023 -2.8627744 -8.8870848 -56.59921 -452.66248 0 1181800 -452.66249 -452.66249 0.0038032368 0.75935903 0.15062017 -0.89856949 -452.66249 0 1181900 -452.66249 -452.66249 -0.84547096 -1.5498273 0.29069211 -1.2772777 -452.66249 0 1182000 -452.66249 -452.66249 -0.029755117 0.013847754 -0.03101259 -0.072100517 -452.66249 0 1182100 -452.66249 -452.66249 -0.00032384629 0.0054883275 -0.0015829048 -0.0048769615 -452.66249 0 1182200 -452.66249 -452.66249 -0.0074960274 -0.0053789472 -0.010436482 -0.006672653 -452.66249 0 1182300 -452.66249 -452.66249 -0.0017828836 -0.0023484699 -0.0020914981 -0.00090868292 -452.66249 0 1182400 -452.66249 -452.66249 -1.2834433e-06 -2.6207216e-07 -2.1838962e-06 -1.4043615e-06 -452.66249 0 1182500 -452.66249 -452.66249 -3.1683391e-07 -2.1611283e-07 -3.8954822e-07 -3.4484069e-07 -452.66249 0 1182557 -452.66249 -452.66249 -7.5833651e-09 -3.5052846e-09 -5.7248037e-09 -1.3520007e-08 -452.66249 0 Loop time of 1.11226 on 1 procs for 973 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 = -452.659271798 -452.662486293 -452.662486293 Force two-norm initial, final = 0.855863 2.09076e-11 Force max component initial, final = 0.804957 1.43772e-11 Final line search alpha, max atom move = 1 1.43772e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87341 | 0.87341 | 0.87341 | 0.0 | 78.53 Neigh | 0.087234 | 0.087234 | 0.087234 | 0.0 | 7.84 Comm | 0.030383 | 0.030383 | 0.030383 | 0.0 | 2.73 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.09 Other | | 0.12 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 174 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182557 -452.59091 -452.59091 294.0423 43.945467 164.35868 673.82274 -452.59091 0 1182600 -452.59324 -452.59324 20.016949 -44.524851 -29.962615 134.53831 -452.59324 0 1182700 -452.59339 -452.59339 -6.7473984 -1.3776042 -1.8266502 -17.037941 -452.59339 0 1182800 -452.5934 -452.5934 -0.44976712 0.017418129 -1.0382527 -0.32846675 -452.5934 0 1182900 -452.5934 -452.5934 0.2997146 -0.16702628 0.53120708 0.53496299 -452.5934 0 1183000 -452.5934 -452.5934 -0.21520148 -0.089252527 -0.3555396 -0.20081232 -452.5934 0 1183100 -452.5934 -452.5934 0.0039059856 -0.028641848 -0.021744899 0.062104704 -452.5934 0 1183200 -452.5934 -452.5934 0.0039792449 0.003050367 0.0058082495 0.0030791181 -452.5934 0 1183300 -452.5934 -452.5934 4.1999561e-05 -0.0006262936 -0.00022848755 0.00098077982 -452.5934 0 1183400 -452.5934 -452.5934 5.5377294e-06 1.995811e-05 1.8565488e-05 -2.191041e-05 -452.5934 0 1183500 -452.5934 -452.5934 5.0506652e-08 -4.7627889e-07 -1.5461433e-07 7.8241318e-07 -452.5934 0 1183524 -452.5934 -452.5934 7.2065709e-07 6.7284152e-07 1.0497334e-06 4.3939631e-07 -452.5934 0 Loop time of 1.36392 on 1 procs for 967 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 = -452.590912465 -452.5934049 -452.5934049 Force two-norm initial, final = 0.765255 1.40982e-09 Force max component initial, final = 0.716791 1.11684e-09 Final line search alpha, max atom move = 1 1.11684e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0653 | 1.0653 | 1.0653 | 0.0 | 78.11 Neigh | 0.12628 | 0.12628 | 0.12628 | 0.0 | 9.26 Comm | 0.047761 | 0.047761 | 0.047761 | 0.0 | 3.50 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.08 Other | | 0.1233 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 228 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183524 -452.5289 -452.5289 274.11647 39.296376 197.4622 585.59084 -452.5289 0 1183600 -452.53072 -452.53072 34.224586 35.343309 41.209061 26.121389 -452.53072 0 1183700 -452.53076 -452.53076 -11.217794 -10.583458 -16.541658 -6.528266 -452.53076 0 1183800 -452.53076 -452.53076 0.5298019 1.6858912 0.34232131 -0.43880686 -452.53076 0 1183900 -452.53076 -452.53076 -0.9452887 -2.0818832 -0.92845711 0.17447423 -452.53076 0 1184000 -452.53076 -452.53076 -0.049787421 0.055011876 -0.070749241 -0.1336249 -452.53076 0 1184100 -452.53076 -452.53076 -0.020395069 -0.018994678 -0.018126953 -0.024063574 -452.53076 0 1184200 -452.53076 -452.53076 -0.0096400521 -0.019852924 -0.012808134 0.0037409011 -452.53076 0 1184300 -452.53076 -452.53076 -0.0029086818 -0.0025715884 -0.002805872 -0.0033485849 -452.53076 0 1184307 -452.53076 -452.53076 -0.00010372367 -0.00027613835 -0.0001311666 9.6133924e-05 -452.53076 0 Loop time of 0.993064 on 1 procs for 783 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 = -452.528900396 -452.530764727 -452.530764727 Force two-norm initial, final = 0.680312 1.19019e-06 Force max component initial, final = 0.623045 2.99706e-07 Final line search alpha, max atom move = 1 2.99706e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69918 | 0.69918 | 0.69918 | 0.0 | 70.41 Neigh | 0.19431 | 0.19431 | 0.19431 | 0.0 | 19.57 Comm | 0.024359 | 0.024359 | 0.024359 | 0.0 | 2.45 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.08 Other | | 0.07427 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 198 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184307 -452.47584 -452.47584 293.73282 62.361989 303.4326 515.40386 -452.47584 0 1184400 -452.47731 -452.47731 5.4477872 -8.0564561 15.958154 8.4416638 -452.47731 0 1184500 -452.47732 -452.47732 1.1531658 2.0542859 0.78783005 0.61738153 -452.47732 0 1184600 -452.47733 -452.47733 -0.046465325 0.036335451 -0.26520809 0.089476666 -452.47733 0 1184643 -452.47733 -452.47733 -0.46000138 -0.71056289 -0.64649609 -0.022945164 -452.47733 0 Loop time of 0.33341 on 1 procs for 336 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 = -452.475839322 -452.477325219 -452.477325219 Force two-norm initial, final = 0.656872 0.00117665 Force max component initial, final = 0.548462 0.000756397 Final line search alpha, max atom move = 1 0.000756397 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24083 | 0.24083 | 0.24083 | 0.0 | 72.23 Neigh | 0.05493 | 0.05493 | 0.05493 | 0.0 | 16.48 Comm | 0.011285 | 0.011285 | 0.011285 | 0.0 | 3.38 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.11 Other | | 0.02596 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184643 -452.43442 -452.43442 227.83854 72.834853 225.80955 384.87122 -452.43442 0 1184700 -452.43525 -452.43525 3.3823569 4.7321113 -2.0827248 7.4976841 -452.43525 0 1184800 -452.43528 -452.43528 4.5831265 5.5872666 5.422327 2.7397858 -452.43528 0 1184900 -452.43529 -452.43529 9.8553533 6.4044053 9.3421327 13.819522 -452.43529 0 1185000 -452.43529 -452.43529 -0.034279854 -0.088464346 0.18677731 -0.20115253 -452.43529 0 1185100 -452.43529 -452.43529 0.36240499 0.45720463 0.46661503 0.1633953 -452.43529 0 1185200 -452.43529 -452.43529 0.0028826965 -0.00050686481 -0.0046901571 0.013845111 -452.43529 0 1185300 -452.43529 -452.43529 0.0005062066 0.0010908418 -0.00030348909 0.00073126708 -452.43529 0 1185400 -452.43529 -452.43529 -0.00070646303 -0.00082989062 -0.00085388479 -0.00043561368 -452.43529 0 1185500 -452.43529 -452.43529 1.0921063e-06 -2.6305844e-07 1.2509887e-06 2.2883887e-06 -452.43529 0 1185600 -452.43529 -452.43529 5.4254865e-09 3.3815229e-08 1.9309118e-08 -3.6847888e-08 -452.43529 0 1185610 -452.43529 -452.43529 1.8837545e-09 -4.7063245e-10 -1.4995732e-09 7.621469e-09 -452.43529 0 Loop time of 1.31693 on 1 procs for 967 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 = -452.434424459 -452.435293178 -452.435293178 Force two-norm initial, final = 0.49427 2.41799e-11 Force max component initial, final = 0.409634 8.11203e-12 Final line search alpha, max atom move = 1 8.11203e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0819 | 1.0819 | 1.0819 | 0.0 | 82.15 Neigh | 0.070386 | 0.070386 | 0.070386 | 0.0 | 5.34 Comm | 0.026409 | 0.026409 | 0.026409 | 0.0 | 2.01 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.07 Other | | 0.1371 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 154 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185610 -452.40415 -452.40415 232.80217 250.60888 142.92252 304.8751 -452.40415 0 1185700 -452.4046 -452.4046 1.932644 0.78866957 -1.5783122 6.5875746 -452.4046 0 1185800 -452.40462 -452.40462 0.82830745 0.88462352 -0.85098348 2.4512823 -452.40462 0 1185900 -452.40462 -452.40462 -0.078228451 -0.67840534 0.84507476 -0.40135477 -452.40462 0 1186000 -452.40462 -452.40462 -0.12182206 -0.037479972 -0.14357594 -0.18441028 -452.40462 0 1186100 -452.40462 -452.40462 0.0012600844 -0.0038403496 0.009950883 -0.0023302802 -452.40462 0 1186200 -452.40462 -452.40462 0.0061171846 0.011217215 0.0062092564 0.0009250825 -452.40462 0 1186300 -452.40462 -452.40462 -0.00061816544 0.0023584557 -0.0070578072 0.0028448551 -452.40462 0 1186331 -452.40462 -452.40462 -0.00065193534 -0.0050236983 0.0045267001 -0.0014588079 -452.40462 0 Loop time of 0.694361 on 1 procs for 721 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 = -452.404148469 -452.40461567 -452.40461567 Force two-norm initial, final = 0.455522 7.47475e-06 Force max component initial, final = 0.324539 5.34771e-06 Final line search alpha, max atom move = 1 5.34771e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52197 | 0.52197 | 0.52197 | 0.0 | 75.17 Neigh | 0.081395 | 0.081395 | 0.081395 | 0.0 | 11.72 Comm | 0.029387 | 0.029387 | 0.029387 | 0.0 | 4.23 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.10 Other | | 0.06083 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 104 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 : 1186331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186331 -452.39298 -452.39298 430.87743 640.61776 296.83247 355.18206 -452.39298 0 1186400 -452.39363 -452.39363 0.84933032 -0.60994048 -1.1498368 4.3077682 -452.39363 0 1186500 -452.39366 -452.39366 -0.15189437 -0.68817635 -0.74915596 0.9816492 -452.39366 0 1186600 -452.39366 -452.39366 0.30025261 0.2588741 -0.0060568301 0.64794056 -452.39366 0 1186700 -452.39366 -452.39366 -0.19551008 -0.22327834 -0.09669319 -0.2665587 -452.39366 0 1186800 -452.39366 -452.39366 -0.023354494 -0.0060385794 -0.034114039 -0.029910862 -452.39366 0 1186900 -452.39366 -452.39366 -0.032523773 -0.028627475 -0.03990546 -0.029038385 -452.39366 0 1187000 -452.39366 -452.39366 -0.0015893176 -1.1014847e-06 -0.0021165046 -0.0026503466 -452.39366 0 1187100 -452.39366 -452.39366 -0.00080146732 -0.00058001223 -0.0011607727 -0.00066361702 -452.39366 0 1187200 -452.39366 -452.39366 1.4651724e-06 1.9731838e-06 2.1332827e-06 2.8905067e-07 -452.39366 0 1187300 -452.39366 -452.39366 -6.9663797e-09 9.7300253e-08 -2.979704e-07 1.7977101e-07 -452.39366 0 1187361 -452.39366 -452.39366 1.4755823e-07 1.8280809e-07 1.3158035e-07 1.2828626e-07 -452.39366 0 Loop time of 1.30228 on 1 procs for 1030 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 = -452.392982232 -452.393657746 -452.393657746 Force two-norm initial, final = 0.848698 2.76302e-10 Force max component initial, final = 0.682014 1.94607e-10 Final line search alpha, max atom move = 1 1.94607e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0979 | 1.0979 | 1.0979 | 0.0 | 84.31 Neigh | 0.059405 | 0.059405 | 0.059405 | 0.0 | 4.56 Comm | 0.052412 | 0.052412 | 0.052412 | 0.0 | 4.02 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.08 Other | | 0.0913 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 Neighbor list builds = 142 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187361 -452.39599 -452.39599 16.24772 39.955199 18.301935 -9.5139741 -452.39599 0 1187400 -452.39599 -452.39599 -0.12390273 -0.061914322 -0.19063027 -0.11916359 -452.39599 0 1187500 -452.39599 -452.39599 -0.17819207 -0.16449218 -0.21399347 -0.15609055 -452.39599 0 1187600 -452.39599 -452.39599 -0.022482395 -0.0077183569 -0.047554447 -0.012174381 -452.39599 0 1187631 -452.39599 -452.39599 0.0059105613 0.01079179 0.010220681 -0.003280787 -452.39599 0 Loop time of 0.413004 on 1 procs for 270 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 = -452.395986789 -452.395987737 -452.395987737 Force two-norm initial, final = 0.0479204 2.08737e-05 Force max component initial, final = 0.042545 1.14911e-05 Final line search alpha, max atom move = 1 1.14911e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3679 | 0.3679 | 0.3679 | 0.0 | 89.08 Neigh | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.51 Comm | 0.0063486 | 0.0063486 | 0.0063486 | 0.0 | 1.54 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.07 Other | | 0.0363 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 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 : 1187631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187631 -452.4172 -452.4172 -474.79753 -675.13059 -324.29961 -424.96238 -452.4172 0 1187700 -452.41829 -452.41829 -3.4308913 -2.1327058 -1.7930986 -6.3668696 -452.41829 0 1187800 -452.41832 -452.41832 22.707818 18.064247 16.55045 33.508756 -452.41832 0 1187900 -452.41833 -452.41833 -0.013609243 0.11527493 0.10871275 -0.26481541 -452.41833 0 1188000 -452.41833 -452.41833 -0.0055400832 -0.0069404292 -0.034114466 0.024434645 -452.41833 0 1188100 -452.41833 -452.41833 -0.11449045 -0.14880521 -0.19527808 0.00061194584 -452.41833 0 1188200 -452.41833 -452.41833 -0.00013638669 -0.00028210476 -0.00050653018 0.00037947486 -452.41833 0 1188300 -452.41833 -452.41833 -2.7447281e-05 2.473701e-05 3.4649293e-05 -0.00014172815 -452.41833 0 1188400 -452.41833 -452.41833 1.2442694e-06 6.711177e-07 1.8144803e-06 1.2472102e-06 -452.41833 0 1188500 -452.41833 -452.41833 -2.4488338e-08 -1.9603503e-08 -1.7211853e-08 -3.6649657e-08 -452.41833 0 1188510 -452.41833 -452.41833 -2.0090268e-09 -1.6746376e-08 -9.4826476e-10 1.1667561e-08 -452.41833 0 Loop time of 1.0476 on 1 procs for 879 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 = -452.417201983 -452.41833042 -452.41833042 Force two-norm initial, final = 0.92516 2.54931e-11 Force max component initial, final = 0.718897 1.78333e-11 Final line search alpha, max atom move = 1 1.78333e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73535 | 0.73535 | 0.73535 | 0.0 | 70.19 Neigh | 0.16912 | 0.16912 | 0.16912 | 0.0 | 16.14 Comm | 0.058381 | 0.058381 | 0.058381 | 0.0 | 5.57 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.08 Other | | 0.08376 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 225 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188510 -452.45378 -452.45378 -105.91719 -59.362332 -2.5516801 -255.83755 -452.45378 0 1188600 -452.45416 -452.45416 -8.605858 -10.79804 -11.738932 -3.2806019 -452.45416 0 1188700 -452.45417 -452.45417 0.82105961 -4.0414209 3.1338306 3.3707691 -452.45417 0 1188800 -452.45417 -452.45417 -0.041530454 -0.31619868 -0.28462565 0.47623297 -452.45417 0 1188900 -452.45417 -452.45417 -0.68904304 -0.64824806 -1.6985797 0.27969866 -452.45417 0 1189000 -452.45417 -452.45417 -0.12955684 -0.12464012 -0.13631878 -0.12771162 -452.45417 0 1189048 -452.45417 -452.45417 -0.00013647053 0.0064643482 -0.011837557 0.0049637975 -452.45417 0 Loop time of 0.633636 on 1 procs for 538 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 = -452.453781997 -452.454169527 -452.454169527 Force two-norm initial, final = 0.289038 2.24229e-05 Force max component initial, final = 0.272351 1.26002e-05 Final line search alpha, max atom move = 1 1.26002e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41732 | 0.41732 | 0.41732 | 0.0 | 65.86 Neigh | 0.13068 | 0.13068 | 0.13068 | 0.0 | 20.62 Comm | 0.020084 | 0.020084 | 0.020084 | 0.0 | 3.17 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.08 Other | | 0.06496 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 235 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189048 -452.50009 -452.50009 -351.6037 -93.814629 -463.14209 -497.85438 -452.50009 0 1189100 -452.50146 -452.50146 -51.759515 -67.182038 -73.590604 -14.505902 -452.50146 0 1189200 -452.50153 -452.50153 -16.604681 6.9434083 13.821976 -70.579428 -452.50153 0 1189300 -452.50156 -452.50156 -1.8828874 -2.4376503 -1.6753322 -1.5356799 -452.50156 0 1189400 -452.50156 -452.50156 -0.22061773 -0.16571245 -0.044182466 -0.45195826 -452.50156 0 1189500 -452.50156 -452.50156 -0.23353678 -0.084034246 -0.23324596 -0.38333014 -452.50156 0 1189533 -452.50156 -452.50156 0.092705037 0.089271754 0.093905904 0.094937453 -452.50156 0 Loop time of 0.570387 on 1 procs for 485 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 = -452.500085627 -452.501557949 -452.501557949 Force two-norm initial, final = 0.744383 0.000192849 Force max component initial, final = 0.529946 0.000101049 Final line search alpha, max atom move = 1 0.000101049 Iterations, force evaluations = 485 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40774 | 0.40774 | 0.40774 | 0.0 | 71.49 Neigh | 0.10616 | 0.10616 | 0.10616 | 0.0 | 18.61 Comm | 0.018329 | 0.018329 | 0.018329 | 0.0 | 3.21 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.08 Other | | 0.03762 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 254 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189533 -452.55813 -452.55813 -279.04025 -37.988978 -271.39965 -527.73212 -452.55813 0 1189600 -452.55964 -452.55964 0.42117187 -18.077878 -24.491831 43.833225 -452.55964 0 1189700 -452.55971 -452.55971 -9.2595405 -9.047816 -16.448239 -2.2825661 -452.55971 0 1189800 -452.55972 -452.55972 -0.1721167 -0.00097242723 -0.026686464 -0.48869122 -452.55972 0 1189900 -452.55972 -452.55972 -0.11785676 -0.11409194 -0.2349926 -0.0044857391 -452.55972 0 1190000 -452.55972 -452.55972 -0.10028672 -0.05197305 -0.36972369 0.12083658 -452.55972 0 1190100 -452.55972 -452.55972 0.027832112 0.016931243 0.069105726 -0.0025406311 -452.55972 0 1190200 -452.55972 -452.55972 0.048826815 0.05816149 0.074662205 0.01365675 -452.55972 0 1190300 -452.55972 -452.55972 0.0022517292 -0.017877258 0.013723378 0.010909068 -452.55972 0 1190400 -452.55972 -452.55972 0.0028377364 0.0014155497 0.0024380641 0.0046595952 -452.55972 0 1190500 -452.55972 -452.55972 3.8016065e-05 0.00046551319 -0.00020040011 -0.00015106489 -452.55972 0 1190600 -452.55972 -452.55972 5.3880686e-06 8.0821905e-06 4.0553819e-06 4.0266334e-06 -452.55972 0 1190700 -452.55972 -452.55972 -4.7641927e-07 -9.8905921e-07 1.2003868e-07 -5.6023727e-07 -452.55972 0 1190800 -452.55972 -452.55972 3.3258859e-08 1.5837409e-08 3.7386048e-09 8.0200564e-08 -452.55972 0 1190900 -452.55972 -452.55972 -2.6103303e-08 -2.937719e-08 -1.6931844e-08 -3.2000874e-08 -452.55972 0 1190950 -452.55972 -452.55972 2.6013591e-09 1.6208983e-09 1.9678254e-09 4.2153536e-09 -452.55972 0 Loop time of 1.40403 on 1 procs for 1417 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 = -452.558128007 -452.559724526 -452.559724526 Force two-norm initial, final = 0.650628 5.70949e-12 Force max component initial, final = 0.561628 4.48628e-12 Final line search alpha, max atom move = 1 4.48628e-12 Iterations, force evaluations = 1417 2834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1357 | 1.1357 | 1.1357 | 0.0 | 80.89 Neigh | 0.098528 | 0.098528 | 0.098528 | 0.0 | 7.02 Comm | 0.041629 | 0.041629 | 0.041629 | 0.0 | 2.96 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 0.10 Other | | 0.1265 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 238 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190950 -452.62346 -452.62346 -273.07854 -31.136905 -200.36454 -587.73417 -452.62346 0 1191000 -452.6254 -452.6254 13.380901 6.20376 11.633087 22.305855 -452.6254 0 1191100 -452.62551 -452.62551 -0.26782158 4.2015631 4.0499153 -9.0549432 -452.62551 0 1191200 -452.62552 -452.62552 0.55164917 0.057844713 0.67413868 0.92296412 -452.62552 0 1191300 -452.62552 -452.62552 0.15177609 0.16329666 0.19631434 0.095717267 -452.62552 0 1191400 -452.62552 -452.62552 -0.15830155 -0.70067602 0.33756445 -0.11179308 -452.62552 0 1191500 -452.62552 -452.62552 0.02158239 -0.0048186481 0.10587959 -0.036313776 -452.62552 0 Loop time of 0.63175 on 1 procs for 550 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 = -452.623459376 -452.625518924 -452.625518924 Force two-norm initial, final = 0.683592 0.000125291 Force max component initial, final = 0.625375 0.000112648 Final line search alpha, max atom move = 1 0.000112648 Iterations, force evaluations = 550 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46998 | 0.46998 | 0.46998 | 0.0 | 74.39 Neigh | 0.091916 | 0.091916 | 0.091916 | 0.0 | 14.55 Comm | 0.022228 | 0.022228 | 0.022228 | 0.0 | 3.52 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.08 Other | | 0.04703 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 227 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191500 -452.69253 -452.69253 -170.89708 38.794417 -180.76637 -370.71928 -452.69253 0 1191600 -452.6948 -452.6948 -32.936716 -2.0973382 -107.59004 10.877231 -452.6948 0 1191700 -452.69487 -452.69487 -9.9439161 -22.01887 -23.281342 15.468464 -452.69487 0 1191800 -452.69491 -452.69491 2.7996897 2.346951 2.4595814 3.5925366 -452.69491 0 1191900 -452.69493 -452.69493 4.0473766 -4.7143595 -10.93424 27.790729 -452.69493 0 1192000 -452.69494 -452.69494 5.0404754 -1.5483805 14.239411 2.4303961 -452.69494 0 1192100 -452.69497 -452.69497 -0.57807128 0.17239138 -0.15774535 -1.7488599 -452.69497 0 1192200 -452.69497 -452.69497 -1.6414365 0.26335944 -3.0777525 -2.1099165 -452.69497 0 1192300 -452.69497 -452.69497 -0.77987719 -0.61697986 -0.79511761 -0.92753409 -452.69497 0 1192400 -452.69497 -452.69497 -0.11970062 -0.23917129 -0.0059252011 -0.11400538 -452.69497 0 1192500 -452.69497 -452.69497 -0.013801445 -0.026434096 0.015306732 -0.03027697 -452.69497 0 1192600 -452.69497 -452.69497 -0.0036994087 0.014748835 -0.0050148393 -0.020832222 -452.69497 0 1192656 -452.69497 -452.69497 0.026129123 -0.0009469586 0.028394578 0.050939751 -452.69497 0 Loop time of 1.03118 on 1 procs for 1156 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 = -452.69252776 -452.694968415 -452.694968415 Force two-norm initial, final = 0.47504 6.25616e-05 Force max component initial, final = 0.394393 5.41993e-05 Final line search alpha, max atom move = 1 5.41993e-05 Iterations, force evaluations = 1156 2345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74504 | 0.74504 | 0.74504 | 0.0 | 72.25 Neigh | 0.15938 | 0.15938 | 0.15938 | 0.0 | 15.46 Comm | 0.039287 | 0.039287 | 0.039287 | 0.0 | 3.81 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.11 Other | | 0.08615 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 392 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192656 -452.77024 -452.77024 -679.93696 -288.29448 -175.44915 -1576.0673 -452.77024 0 1192700 -452.78052 -452.78052 -69.064315 -47.775 -50.240298 -109.17765 -452.78052 0 1192800 -452.7821 -452.7821 -2.8496736 0.61974019 8.2439987 -17.41276 -452.7821 0 1192900 -452.78218 -452.78218 -12.734574 -10.320801 -9.8609122 -18.022009 -452.78218 0 1193000 -452.78219 -452.78219 5.4832597 1.4031691 0.42426022 14.62235 -452.78219 0 1193100 -452.7822 -452.7822 -0.34391366 -0.01605071 0.24607316 -1.2617634 -452.7822 0 1193200 -452.7822 -452.7822 0.65375648 1.8287323 -0.89732295 1.0298601 -452.7822 0 1193300 -452.7822 -452.7822 -15.726419 -15.600242 -21.373228 -10.205786 -452.7822 0 1193400 -452.78221 -452.78221 -0.5328157 -0.5823615 -0.36445786 -0.65162774 -452.78221 0 1193500 -452.78221 -452.78221 0.23119044 2.5747901 5.696578 -7.5777968 -452.78221 0 1193600 -452.78221 -452.78221 -0.64242194 0.84346781 -1.484157 -1.2865766 -452.78221 0 1193700 -452.78221 -452.78221 0.27190747 -1.560872 0.070808957 2.3057855 -452.78221 0 1193800 -452.78221 -452.78221 0.44515057 0.29748205 0.63569378 0.40227588 -452.78221 0 1193900 -452.78221 -452.78221 -0.0094307494 -0.011500587 -0.0039118033 -0.012879858 -452.78221 0 1194000 -452.78221 -452.78221 -0.025253913 -0.037087436 0.012825155 -0.051499459 -452.78221 0 1194066 -452.78221 -452.78221 -0.039260847 0.058793075 -0.10958997 -0.06698565 -452.78221 0 Loop time of 1.95267 on 1 procs for 1410 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 = -452.770235557 -452.782208355 -452.782208355 Force two-norm initial, final = 1.73983 0.000151626 Force max component initial, final = 1.67642 0.000116468 Final line search alpha, max atom move = 1 0.000116468 Iterations, force evaluations = 1410 2839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3988 | 1.3988 | 1.3988 | 0.0 | 71.64 Neigh | 0.28952 | 0.28952 | 0.28952 | 0.0 | 14.83 Comm | 0.051514 | 0.051514 | 0.051514 | 0.0 | 2.64 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.017215 | 0.017215 | 0.017215 | 0.0 | 0.88 Other | | 0.1954 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 495 Dangerous builds = 363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194066 -452.8726 -452.8726 -486.97584 -209.75161 -240.05965 -1011.1163 -452.8726 0 1194100 -452.87819 -452.87819 2.2603443 -12.674537 10.707113 8.7484567 -452.87819 0 1194200 -452.87884 -452.87884 0.038932523 4.787213 6.154261 -10.824676 -452.87884 0 1194300 -452.87887 -452.87887 -7.5070177 -6.8389513 -6.0278676 -9.6542342 -452.87887 0 1194400 -452.87889 -452.87889 -3.0221591 -2.5445764 -2.9588446 -3.5630563 -452.87889 0 1194500 -452.8789 -452.8789 -10.205024 -9.9112751 -12.892836 -7.8109611 -452.8789 0 1194600 -452.8789 -452.8789 0.34370967 0.35364773 0.035434809 0.64204649 -452.8789 0 1194700 -452.8789 -452.8789 -0.0034055768 0.011551318 -0.011582162 -0.010185886 -452.8789 0 1194785 -452.8789 -452.8789 -0.00063698943 -0.0020434188 -0.0010485399 0.0011809904 -452.8789 0 Loop time of 1.21037 on 1 procs for 719 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 = -452.872596418 -452.878899319 -452.878899319 Force two-norm initial, final = 1.16141 2.82242e-06 Force max component initial, final = 1.07495 2.17133e-06 Final line search alpha, max atom move = 1 2.17133e-06 Iterations, force evaluations = 719 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75468 | 0.75468 | 0.75468 | 0.0 | 62.35 Neigh | 0.28047 | 0.28047 | 0.28047 | 0.0 | 23.17 Comm | 0.084863 | 0.084863 | 0.084863 | 0.0 | 7.01 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.07 Other | | 0.08939 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 390 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194785 -452.97762 -452.97762 -563.06083 -390.6439 -351.95388 -946.58471 -452.97762 0 1194800 -452.98336 -452.98336 -7.5860344 75.994097 -18.337421 -80.41478 -452.98336 0 1194900 -452.98434 -452.98434 8.4484017 20.227418 31.949663 -26.831877 -452.98434 0 1195000 -452.98448 -452.98448 8.3262448 18.42394 21.969784 -15.41499 -452.98448 0 1195100 -452.98454 -452.98454 13.235145 15.367171 24.993017 -0.65475299 -452.98454 0 1195200 -452.98456 -452.98456 5.7018888 8.5390014 2.1711293 6.3955358 -452.98456 0 1195300 -452.98456 -452.98456 -2.1239387 -1.9761703 -1.8705747 -2.5250713 -452.98456 0 1195400 -452.98456 -452.98456 -3.9607225 -3.5041226 -4.3209864 -4.0570585 -452.98456 0 1195500 -452.98456 -452.98456 0.014272754 0.0099993061 0.0086404048 0.024178551 -452.98456 0 1195600 -452.98456 -452.98456 0.0014792174 -0.00076454261 0.0025494442 0.0026527507 -452.98456 0 1195700 -452.98456 -452.98456 4.2432687e-05 0.00017494724 -7.1446792e-06 -4.0504503e-05 -452.98456 0 1195780 -452.98456 -452.98456 5.3057885e-06 3.9853997e-06 4.3724676e-06 7.5594981e-06 -452.98456 0 Loop time of 1.78296 on 1 procs for 995 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 = -452.977621925 -452.984561204 -452.984561204 Force two-norm initial, final = 1.19103 1.23333e-08 Force max component initial, final = 1.00601 8.03484e-09 Final line search alpha, max atom move = 1 8.03484e-09 Iterations, force evaluations = 995 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.245 | 1.245 | 1.245 | 0.0 | 69.83 Neigh | 0.28135 | 0.28135 | 0.28135 | 0.0 | 15.78 Comm | 0.059312 | 0.059312 | 0.059312 | 0.0 | 3.33 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.06 Other | | 0.196 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 504 Dangerous builds = 399 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195780 -453.0919 -453.0919 -436.49522 -267.7034 -295.56819 -746.21408 -453.0919 0 1195800 -453.09624 -453.09624 105.96715 196.86119 210.48593 -89.445674 -453.09624 0 1195900 -453.09733 -453.09733 15.811412 22.971029 27.147774 -2.6845666 -453.09733 0 1196000 -453.09747 -453.09747 -1.0915654 -5.492355 -10.593043 12.810702 -453.09747 0 1196100 -453.09749 -453.09749 -2.771105 -1.9286892 -1.7454145 -4.6392112 -453.09749 0 1196200 -453.09749 -453.09749 0.56643532 0.74278151 0.98620957 -0.029685111 -453.09749 0 1196300 -453.09749 -453.09749 -1.1369154 -0.97868537 -0.47879332 -1.9532675 -453.09749 0 1196400 -453.09749 -453.09749 0.31014346 0.25831591 -0.16120703 0.8333215 -453.09749 0 1196500 -453.09749 -453.09749 -0.0085285652 -0.078770997 0.0011601613 0.05202514 -453.09749 0 1196510 -453.09749 -453.09749 0.010097051 -0.053365103 0.046878079 0.036778177 -453.09749 0 Loop time of 1.58276 on 1 procs for 730 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 = -453.091903172 -453.097491734 -453.097491734 Force two-norm initial, final = 0.943831 9.07857e-05 Force max component initial, final = 0.792762 5.6669e-05 Final line search alpha, max atom move = 1 5.6669e-05 Iterations, force evaluations = 730 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1151 | 1.1151 | 1.1151 | 0.0 | 70.45 Neigh | 0.24956 | 0.24956 | 0.24956 | 0.0 | 15.77 Comm | 0.074173 | 0.074173 | 0.074173 | 0.0 | 4.69 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.06 Other | | 0.1429 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 340 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196510 -453.19948 -453.19948 -168.69044 -24.232651 -150.77063 -331.06805 -453.19948 0 1196600 -453.20251 -453.20251 -35.968376 -49.798813 -54.900133 -3.2061812 -453.20251 0 1196700 -453.20259 -453.20259 82.325169 52.054453 53.840164 141.08089 -453.20259 0 1196800 -453.20262 -453.20262 28.918714 56.540667 22.677367 7.5381076 -453.20262 0 1196900 -453.20262 -453.20262 0.15329114 0.18708518 0.079077136 0.19371111 -453.20262 0 1197000 -453.20262 -453.20262 0.36206206 0.49113154 0.32229244 0.27276218 -453.20262 0 1197100 -453.20262 -453.20262 1.0362329 1.3511924 0.9095772 0.84792924 -453.20262 0 1197200 -453.20262 -453.20262 0.11764425 0.2278368 0.17222865 -0.047132714 -453.20262 0 1197300 -453.20262 -453.20262 0.049697442 0.072136274 -0.0099145248 0.086870578 -453.20262 0 1197400 -453.20262 -453.20262 -0.0018770222 0.050104007 0.023731849 -0.079466922 -453.20262 0 1197500 -453.20262 -453.20262 -0.0014330239 0.0082988844 -0.01184572 -0.00075223658 -453.20262 0 1197521 -453.20262 -453.20262 -0.018047914 -0.014420585 -0.021385642 -0.018337516 -453.20262 0 Loop time of 1.3237 on 1 procs for 1011 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.199482054 -453.202624326 -453.202624326 Force two-norm initial, final = 0.451386 3.53287e-05 Force max component initial, final = 0.351618 2.27099e-05 Final line search alpha, max atom move = 1 2.27099e-05 Iterations, force evaluations = 1011 2053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90657 | 0.90657 | 0.90657 | 0.0 | 68.49 Neigh | 0.25385 | 0.25385 | 0.25385 | 0.0 | 19.18 Comm | 0.040034 | 0.040034 | 0.040034 | 0.0 | 3.02 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.08 Other | | 0.122 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 339 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197521 -453.29356 -453.29356 -97.751542 -30.984573 -75.329413 -186.94064 -453.29356 0 1197600 -453.29553 -453.29553 -4.0747091 -5.5359271 -5.9035564 -0.78464388 -453.29553 0 1197700 -453.29555 -453.29555 -2.4339598 -0.44284317 0.84961495 -7.7086513 -453.29555 0 1197800 -453.29555 -453.29555 -0.0040412635 0.17672346 0.2471911 -0.43603835 -453.29555 0 1197900 -453.29555 -453.29555 0.47869296 -0.6574592 -1.5873065 3.6808445 -453.29555 0 1198000 -453.29555 -453.29555 0.65829782 0.19469806 1.3248074 0.45538799 -453.29555 0 1198100 -453.29555 -453.29555 -0.029192322 0.0075592952 -0.04769596 -0.047440302 -453.29555 0 1198200 -453.29555 -453.29555 0.00063088879 0.0004848818 0.00056569619 0.00084208838 -453.29555 0 1198300 -453.29555 -453.29555 -7.0167642e-07 -8.1268407e-07 -5.9871749e-07 -6.936277e-07 -453.29555 0 1198400 -453.29555 -453.29555 -1.3195678e-07 -9.9703443e-08 -1.7406365e-07 -1.2210326e-07 -453.29555 0 1198479 -453.29555 -453.29555 6.7334541e-08 1.2161976e-08 8.9627777e-08 1.0021387e-07 -453.29555 0 Loop time of 1.1082 on 1 procs for 958 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 = -453.293563384 -453.295549582 -453.295549582 Force two-norm initial, final = 0.292647 1.43686e-10 Force max component initial, final = 0.198513 1.06421e-10 Final line search alpha, max atom move = 1 1.06421e-10 Iterations, force evaluations = 958 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88047 | 0.88047 | 0.88047 | 0.0 | 79.45 Neigh | 0.080097 | 0.080097 | 0.080097 | 0.0 | 7.23 Comm | 0.042562 | 0.042562 | 0.042562 | 0.0 | 3.84 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.09 Other | | 0.1039 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 188 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198479 -453.365 -453.365 -410.79111 -380.21187 -5.0024882 -847.15898 -453.365 0 1198500 -453.36789 -453.36789 -176.38699 -169.79481 -216.56244 -142.80374 -453.36789 0 1198600 -453.36841 -453.36841 -21.009273 -6.8346319 3.2289756 -59.422162 -453.36841 0 1198700 -453.36845 -453.36845 6.729466 -0.88090196 -2.5111889 23.580489 -453.36845 0 1198800 -453.36848 -453.36848 11.387821 13.596234 12.748785 7.8184447 -453.36848 0 1198900 -453.36849 -453.36849 0.15953456 -0.35421954 -0.96652465 1.7993479 -453.36849 0 1199000 -453.36849 -453.36849 0.091073693 0.065691259 -0.025863128 0.23339295 -453.36849 0 1199100 -453.36849 -453.36849 -0.067893393 0.12740187 -0.14673077 -0.18435128 -453.36849 0 1199200 -453.36849 -453.36849 0.0039572905 0.010854831 0.022158336 -0.021141295 -453.36849 0 1199300 -453.36849 -453.36849 -0.0029709173 -0.0011451151 -0.00076179071 -0.0070058461 -453.36849 0 1199400 -453.36849 -453.36849 -0.00056180604 -0.0010973236 -0.0020305269 0.0014424323 -453.36849 0 1199450 -453.36849 -453.36849 -0.00060499731 -0.00061311047 0.00010134049 -0.0013032219 -453.36849 0 Loop time of 1.25465 on 1 procs for 971 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 = -453.36499983 -453.368488387 -453.368488387 Force two-norm initial, final = 1.00775 1.56457e-06 Force max component initial, final = 0.899555 1.38417e-06 Final line search alpha, max atom move = 1 1.38417e-06 Iterations, force evaluations = 971 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88219 | 0.88219 | 0.88219 | 0.0 | 70.31 Neigh | 0.23263 | 0.23263 | 0.23263 | 0.0 | 18.54 Comm | 0.046541 | 0.046541 | 0.046541 | 0.0 | 3.71 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.08 Other | | 0.09204 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15528 Ave neighs/atom = 133.862 Neighbor list builds = 404 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199450 -453.41399 -453.41399 -249.98557 -334.55478 76.086535 -491.48846 -453.41399 0 1199500 -453.41528 -453.41528 -33.50691 -41.390067 -32.811732 -26.318931 -453.41528 0 1199600 -453.41537 -453.41537 0.91013113 -0.54876358 0.77656283 2.5025941 -453.41537 0 1199700 -453.41538 -453.41538 -1.255262 -1.5226808 -1.8535243 -0.38958093 -453.41538 0 1199800 -453.41538 -453.41538 -1.187048 -2.0135523 -1.9360967 0.38850514 -453.41538 0 1199900 -453.41538 -453.41538 4.0710214 2.8017964 5.1242191 4.2870485 -453.41538 0 1200000 -453.41538 -453.41538 0.16305607 -0.36942501 0.22753183 0.6310614 -453.41538 0 1200100 -453.41538 -453.41538 0.061373352 0.16526639 0.051326619 -0.032472957 -453.41538 0 1200200 -453.41538 -453.41538 0.0011366091 4.3586366e-05 -0.00062671418 0.0039929553 -453.41538 0 1200300 -453.41538 -453.41538 -9.9940633e-05 -0.00011365126 -0.00017567978 -1.0490862e-05 -453.41538 0 1200400 -453.41538 -453.41538 5.8135914e-06 -7.4709653e-07 3.7137423e-06 1.4474129e-05 -453.41538 0 1200460 -453.41538 -453.41538 -3.26138e-09 1.6088006e-07 -1.6080615e-08 -1.5458358e-07 -453.41538 0 Loop time of 1.2376 on 1 procs for 1010 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.413988881 -453.415379065 -453.415379065 Force two-norm initial, final = 0.650957 3.62502e-10 Force max component initial, final = 0.521782 1.70798e-10 Final line search alpha, max atom move = 1 1.70798e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96928 | 0.96928 | 0.96928 | 0.0 | 78.32 Neigh | 0.11405 | 0.11405 | 0.11405 | 0.0 | 9.22 Comm | 0.046225 | 0.046225 | 0.046225 | 0.0 | 3.74 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.09 Other | | 0.1067 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 202 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200460 -453.43708 -453.43708 -130.16733 -298.7522 153.80487 -245.55466 -453.43708 0 1200500 -453.43744 -453.43744 -9.3428831 3.3858971 -7.4215932 -23.992953 -453.43744 0 1200600 -453.43747 -453.43747 -3.6584433 -0.82995102 -0.36489632 -9.7804824 -453.43747 0 1200700 -453.43747 -453.43747 4.2629202 5.6002694 6.2340748 0.9544165 -453.43747 0 1200800 -453.43748 -453.43748 -0.65652239 -1.1494577 0.057596285 -0.87770573 -453.43748 0 1200900 -453.43748 -453.43748 0.13916375 0.13741585 0.020492144 0.25958326 -453.43748 0 1201000 -453.43748 -453.43748 0.0061290413 -0.0097478183 0.0031252743 0.025009668 -453.43748 0 1201091 -453.43748 -453.43748 -0.0026816745 -0.0029776224 -0.0019338127 -0.0031335886 -453.43748 0 Loop time of 0.789001 on 1 procs for 631 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 = -453.437077856 -453.437475437 -453.437475437 Force two-norm initial, final = 0.447212 6.2243e-06 Force max component initial, final = 0.317128 3.32654e-06 Final line search alpha, max atom move = 1 3.32654e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59606 | 0.59606 | 0.59606 | 0.0 | 75.55 Neigh | 0.088967 | 0.088967 | 0.088967 | 0.0 | 11.28 Comm | 0.034394 | 0.034394 | 0.034394 | 0.0 | 4.36 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.09 Other | | 0.06878 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 192 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201091 -453.43736 -453.43736 -5.2666025 -229.33518 219.54202 -6.0066523 -453.43736 0 1201100 -453.43742 -453.43742 -4.4687747 -2.7357509 -4.2364506 -6.4341226 -453.43742 0 1201200 -453.43742 -453.43742 1.1408674 1.9676164 -0.032809964 1.4877957 -453.43742 0 1201300 -453.43742 -453.43742 0.4456896 0.48945364 0.3053361 0.54227905 -453.43742 0 1201400 -453.43742 -453.43742 -0.1225981 -0.20939354 -0.089357376 -0.069043377 -453.43742 0 1201500 -453.43742 -453.43742 0.0012701566 0.020741969 -0.0048332961 -0.012098203 -453.43742 0 1201600 -453.43742 -453.43742 0.00032910995 -0.00072090603 0.0019586425 -0.00025040667 -453.43742 0 1201700 -453.43742 -453.43742 -1.7372755e-07 -8.2957795e-06 -9.30827e-06 1.7082867e-05 -453.43742 0 1201738 -453.43742 -453.43742 1.5105353e-06 3.9207342e-05 -3.6913282e-05 2.2375454e-06 -453.43742 0 Loop time of 0.710353 on 1 procs for 647 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 = -453.437356679 -453.43742171 -453.43742171 Force two-norm initial, final = 0.33718 5.79061e-08 Force max component initial, final = 0.243427 4.16267e-08 Final line search alpha, max atom move = 1 4.16267e-08 Iterations, force evaluations = 647 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6227 | 0.6227 | 0.6227 | 0.0 | 87.66 Neigh | 0.0056632 | 0.0056632 | 0.0056632 | 0.0 | 0.80 Comm | 0.023714 | 0.023714 | 0.023714 | 0.0 | 3.34 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.10 Other | | 0.05741 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201738 -453.41954 -453.41954 110.34039 -140.66229 266.65982 205.02364 -453.41954 0 1201800 -453.4198 -453.4198 -20.599429 -4.723249 -12.791567 -44.28347 -453.4198 0 1201900 -453.41981 -453.41981 4.9091545 -5.6901134 0.81392591 19.603651 -453.41981 0 1202000 -453.41981 -453.41981 -0.047250877 0.037920626 -0.21429654 0.034623282 -453.41981 0 1202100 -453.41981 -453.41981 0.041965465 0.083791749 0.08941566 -0.047311014 -453.41981 0 1202200 -453.41981 -453.41981 -0.047216205 -0.02822331 -0.048109576 -0.065315729 -453.41981 0 1202300 -453.41981 -453.41981 -0.046171565 -0.091223573 -0.02629686 -0.020994261 -453.41981 0 1202356 -453.41981 -453.41981 -0.02524763 -0.014037277 -0.034812019 -0.026893592 -453.41981 0 Loop time of 0.746025 on 1 procs for 618 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 = -453.41953565 -453.41981165 -453.41981165 Force two-norm initial, final = 0.391313 7.40815e-05 Force max component initial, final = 0.283044 3.69459e-05 Final line search alpha, max atom move = 1 3.69459e-05 Iterations, force evaluations = 618 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57358 | 0.57358 | 0.57358 | 0.0 | 76.88 Neigh | 0.085005 | 0.085005 | 0.085005 | 0.0 | 11.39 Comm | 0.01936 | 0.01936 | 0.01936 | 0.0 | 2.60 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.09 Other | | 0.06732 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 113 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 : 1202356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202356 -453.38931 -453.38931 202.86314 -49.757911 290.7077 367.63963 -453.38931 0 1202400 -453.38999 -453.38999 57.578053 39.051661 17.465728 116.21677 -453.38999 0 1202500 -453.39003 -453.39003 -0.096171509 2.6655614 -0.51585158 -2.4382244 -453.39003 0 1202600 -453.39004 -453.39004 0.49010487 -0.67958296 -7.8949725 10.04487 -453.39004 0 1202700 -453.39004 -453.39004 0.040962174 -0.12822625 0.15460703 0.096505736 -453.39004 0 1202800 -453.39004 -453.39004 -0.033734709 -0.062125173 -0.028144011 -0.010934944 -453.39004 0 1202900 -453.39004 -453.39004 0.00043320494 0.0026442889 0.0014636228 -0.0028082969 -453.39004 0 1203000 -453.39004 -453.39004 0.00020500219 0.00026182602 2.4761823e-05 0.00032841872 -453.39004 0 1203083 -453.39004 -453.39004 -1.0653687e-06 -2.6904094e-05 1.969478e-06 2.1738509e-05 -453.39004 0 Loop time of 0.838804 on 1 procs for 727 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 = -453.389308611 -453.390043674 -453.390043674 Force two-norm initial, final = 0.510447 3.71755e-08 Force max component initial, final = 0.390249 2.85671e-08 Final line search alpha, max atom move = 1 2.85671e-08 Iterations, force evaluations = 727 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64388 | 0.64388 | 0.64388 | 0.0 | 76.76 Neigh | 0.087339 | 0.087339 | 0.087339 | 0.0 | 10.41 Comm | 0.025403 | 0.025403 | 0.025403 | 0.0 | 3.03 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.09 Other | | 0.0813 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 200 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203083 -453.35205 -453.35205 262.51997 28.764721 288.85736 469.93783 -453.35205 0 1203100 -453.353 -453.353 15.174462 34.318262 63.408794 -52.203672 -453.353 0 1203200 -453.35316 -453.35316 13.90342 16.724287 17.405508 7.5804633 -453.35316 0 1203300 -453.35317 -453.35317 3.1150865 4.301005 1.5670872 3.4771673 -453.35317 0 1203400 -453.35318 -453.35318 -3.0995698 -1.1908879 -2.9959776 -5.1118437 -453.35318 0 1203500 -453.35318 -453.35318 0.064722171 0.052607447 0.057353491 0.084205574 -453.35318 0 1203552 -453.35318 -453.35318 -0.057698348 -0.0027143507 -0.1046881 -0.065692596 -453.35318 0 Loop time of 0.659108 on 1 procs for 469 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 = -453.352046907 -453.353176523 -453.353176523 Force two-norm initial, final = 0.599843 0.000151755 Force max component initial, final = 0.498885 0.000111145 Final line search alpha, max atom move = 1 0.000111145 Iterations, force evaluations = 469 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45103 | 0.45103 | 0.45103 | 0.0 | 68.43 Neigh | 0.1192 | 0.1192 | 0.1192 | 0.0 | 18.09 Comm | 0.027673 | 0.027673 | 0.027673 | 0.0 | 4.20 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.08 Other | | 0.0606 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 203 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203552 -453.31165 -453.31165 427.57775 107.74313 363.16474 811.82537 -453.31165 0 1203600 -453.31308 -453.31308 -5.8275058 -3.0097268 -4.7970955 -9.6756951 -453.31308 0 1203700 -453.31311 -453.31311 -1.8962661 0.18244498 0.20962297 -6.0808664 -453.31311 0 1203800 -453.31313 -453.31313 32.755045 34.083174 27.817389 36.364571 -453.31313 0 1203900 -453.31313 -453.31313 -0.4676366 0.71149999 -1.431918 -0.68249181 -453.31313 0 1204000 -453.31313 -453.31313 -0.055508495 -0.057705157 -0.0090572622 -0.099763065 -453.31313 0 1204100 -453.31313 -453.31313 -0.065586405 -0.046618778 -0.086325713 -0.063814725 -453.31313 0 1204200 -453.31313 -453.31313 -0.0039541406 -0.0055171066 0.001041815 -0.0073871303 -453.31313 0 1204300 -453.31313 -453.31313 0.00026389569 0.00044879047 0.00015008288 0.00019281373 -453.31313 0 1204400 -453.31313 -453.31313 3.4815005e-06 4.2934339e-07 5.6053081e-06 4.4098499e-06 -453.31313 0 1204496 -453.31313 -453.31313 5.2598812e-08 3.3811001e-07 -1.2331737e-08 -1.6798183e-07 -453.31313 0 Loop time of 1.06189 on 1 procs for 944 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 = -453.311654805 -453.313129812 -453.313129812 Force two-norm initial, final = 0.965575 4.05075e-10 Force max component initial, final = 0.861939 3.59059e-10 Final line search alpha, max atom move = 1 3.59059e-10 Iterations, force evaluations = 944 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80679 | 0.80679 | 0.80679 | 0.0 | 75.98 Neigh | 0.092984 | 0.092984 | 0.092984 | 0.0 | 8.76 Comm | 0.029112 | 0.029112 | 0.029112 | 0.0 | 2.74 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.09 Other | | 0.1318 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 162 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204496 -453.27106 -453.27106 408.92868 224.45428 289.87314 712.45862 -453.27106 0 1204500 -453.27127 -453.27127 -1.2561834 -113.55612 -211.11287 320.90043 -453.27127 0 1204600 -453.27325 -453.27325 8.7864332 -21.653898 -13.269504 61.282702 -453.27325 0 1204700 -453.27326 -453.27326 2.6267917 -4.8328064 0.6175611 12.095621 -453.27326 0 1204800 -453.27327 -453.27327 -6.0889441 -9.1522603 -8.809282 -0.30529013 -453.27327 0 1204900 -453.27327 -453.27327 -1.0288932 -1.2058058 -1.0932085 -0.78766535 -453.27327 0 1205000 -453.27327 -453.27327 0.067557003 0.046529349 0.09657435 0.059567311 -453.27327 0 1205100 -453.27327 -453.27327 -0.022651285 -0.037648588 -0.023469523 -0.0068357439 -453.27327 0 1205200 -453.27327 -453.27327 0.00033575994 -0.0021523375 -0.0008042728 0.0039638901 -453.27327 0 1205259 -453.27327 -453.27327 -0.00013175065 -0.00015700817 -0.0002140853 -2.4158465e-05 -453.27327 0 Loop time of 0.952007 on 1 procs for 763 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 = -453.271059968 -453.273269364 -453.273269364 Force two-norm initial, final = 0.864333 5.01191e-07 Force max component initial, final = 0.756538 2.27394e-07 Final line search alpha, max atom move = 1 2.27394e-07 Iterations, force evaluations = 763 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63885 | 0.63885 | 0.63885 | 0.0 | 67.11 Neigh | 0.16536 | 0.16536 | 0.16536 | 0.0 | 17.37 Comm | 0.040041 | 0.040041 | 0.040041 | 0.0 | 4.21 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.08 Other | | 0.1068 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 284 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205259 -453.24071 -453.24071 627.21244 951.79647 253.55871 676.28214 -453.24071 0 1205300 -453.24321 -453.24321 -31.072804 -34.734782 -35.7425 -22.741129 -453.24321 0 1205400 -453.24344 -453.24344 -5.0237083 -9.0404577 -8.7423534 2.7116861 -453.24344 0 1205500 -453.24345 -453.24345 -2.7371478 2.6116647 2.3102585 -13.133367 -453.24345 0 1205600 -453.24346 -453.24346 -16.80162 -14.721085 -15.232666 -20.451107 -453.24346 0 1205700 -453.24347 -453.24347 1.3492421 0.95970248 0.39557693 2.6924469 -453.24347 0 1205800 -453.24347 -453.24347 1.2406575 0.98694957 1.0741438 1.6608791 -453.24347 0 1205900 -453.24347 -453.24347 -0.003520857 0.037540474 -0.026852618 -0.021250427 -453.24347 0 1205964 -453.24347 -453.24347 0.00026631251 0.00019292677 0.00027552305 0.0003304877 -453.24347 0 Loop time of 0.996155 on 1 procs for 705 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 = -453.240714488 -453.243466173 -453.243466173 Force two-norm initial, final = 1.28049 1.09642e-06 Force max component initial, final = 1.01086 3.51038e-07 Final line search alpha, max atom move = 1 3.51038e-07 Iterations, force evaluations = 705 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67572 | 0.67572 | 0.67572 | 0.0 | 67.83 Neigh | 0.18681 | 0.18681 | 0.18681 | 0.0 | 18.75 Comm | 0.041666 | 0.041666 | 0.041666 | 0.0 | 4.18 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.08 Other | | 0.09108 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 304 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205964 -453.2287 -453.2287 238.8864 318.54486 90.05974 308.05461 -453.2287 0 1206000 -453.2292 -453.2292 18.501087 50.031091 32.336528 -26.864357 -453.2292 0 1206100 -453.2293 -453.2293 0.034128106 -0.29491325 -0.28209355 0.67939112 -453.2293 0 1206200 -453.2293 -453.2293 -0.047800307 -0.0033868426 -0.23062301 0.090608935 -453.2293 0 1206300 -453.22931 -453.22931 -4.8068586e-05 0.51649948 0.12922494 -0.64586863 -453.22931 0 1206400 -453.22931 -453.22931 -0.0080788435 0.002598735 -0.010263109 -0.016572156 -453.22931 0 1206500 -453.22931 -453.22931 -0.034498085 -0.0095248419 -0.07132165 -0.022647764 -453.22931 0 1206537 -453.22931 -453.22931 0.0020067212 0.0037027442 0.00046211563 0.0018553037 -453.22931 0 Loop time of 0.828575 on 1 procs for 573 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 = -453.228701516 -453.22930581 -453.22930581 Force two-norm initial, final = 0.486635 5.54769e-06 Force max component initial, final = 0.338417 3.93384e-06 Final line search alpha, max atom move = 1 3.93384e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63893 | 0.63893 | 0.63893 | 0.0 | 77.11 Neigh | 0.084211 | 0.084211 | 0.084211 | 0.0 | 10.16 Comm | 0.022299 | 0.022299 | 0.022299 | 0.0 | 2.69 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.07 Other | | 0.08245 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206537 -453.21061 -453.21061 -39.87177 -33.50692 -57.478249 -28.63014 -453.21061 0 1206600 -453.21078 -453.21078 64.273073 49.607951 47.687319 95.52395 -453.21078 0 1206700 -453.2108 -453.2108 1.7045069 6.2010103 5.7624915 -6.849981 -453.2108 0 1206800 -453.21082 -453.21082 2.8177256 1.5091622 1.1830708 5.7609438 -453.21082 0 1206900 -453.21083 -453.21083 0.21447153 -0.079270387 -0.090246279 0.81293125 -453.21083 0 1207000 -453.21083 -453.21083 -1.8751594 -0.73007904 -1.5821909 -3.3132081 -453.21083 0 1207100 -453.21083 -453.21083 1.2039344 1.0188649 1.0034923 1.5894459 -453.21083 0 1207200 -453.21083 -453.21083 -0.0019042282 -0.012506369 -0.018580543 0.025374228 -453.21083 0 1207281 -453.21083 -453.21083 -0.018462006 -0.023303758 -0.0076304479 -0.024451813 -453.21083 0 Loop time of 0.652457 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.210614646 -453.210832169 -453.210832169 Force two-norm initial, final = 0.083007 4.29668e-05 Force max component initial, final = 0.0610734 2.59816e-05 Final line search alpha, max atom move = 1 2.59816e-05 Iterations, force evaluations = 744 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47406 | 0.47406 | 0.47406 | 0.0 | 72.66 Neigh | 0.098325 | 0.098325 | 0.098325 | 0.0 | 15.07 Comm | 0.023914 | 0.023914 | 0.023914 | 0.0 | 3.67 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.10 Other | | 0.05536 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 262 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207281 -453.18808 -453.18808 14.418977 -50.325382 -39.263891 132.8462 -453.18808 0 1207300 -453.18818 -453.18818 -82.934689 -22.623603 -31.054273 -195.12619 -453.18818 0 1207400 -453.18822 -453.18822 -5.9162874 -4.0063277 -7.4033903 -6.3391442 -453.18822 0 1207500 -453.18823 -453.18823 -1.6827914 -2.4807349 -2.4088086 -0.15883067 -453.18823 0 1207600 -453.18823 -453.18823 -2.6817412 -2.4965989 -2.7527433 -2.7958813 -453.18823 0 1207700 -453.18824 -453.18824 1.8755092 1.9956483 2.0301575 1.6007219 -453.18824 0 1207800 -453.18824 -453.18824 1.2483969 0.93161439 0.99061958 1.8229566 -453.18824 0 1207900 -453.18824 -453.18824 -1.8128505 0.53731498 -1.5001109 -4.4757554 -453.18824 0 1208000 -453.18824 -453.18824 -0.47108663 -0.26353533 -2.7321159 1.5823914 -453.18824 0 1208100 -453.18824 -453.18824 -0.021592859 -0.33281215 -0.27654663 0.5445802 -453.18824 0 1208200 -453.18824 -453.18824 0.93949838 0.56748758 1.2191871 1.0318204 -453.18824 0 1208300 -453.18824 -453.18824 -0.26064428 -0.5367234 -0.98494665 0.73973721 -453.18824 0 1208400 -453.18824 -453.18824 0.022401644 0.011472916 0.03723769 0.018494326 -453.18824 0 1208500 -453.18824 -453.18824 0.016805409 0.036907864 -0.0013051296 0.014813492 -453.18824 0 1208600 -453.18824 -453.18824 0.0036108365 0.0065545262 0.0037757196 0.00050226383 -453.18824 0 1208605 -453.18824 -453.18824 -0.0026188068 -0.00028209633 -0.0051799739 -0.00239435 -453.18824 0 Loop time of 1.73445 on 1 procs for 1324 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 = -453.18808301 -453.188240932 -453.188240932 Force two-norm initial, final = 0.16232 8.11214e-06 Force max component initial, final = 0.141149 5.50366e-06 Final line search alpha, max atom move = 1 5.50366e-06 Iterations, force evaluations = 1324 2661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3706 | 1.3706 | 1.3706 | 0.0 | 79.02 Neigh | 0.12523 | 0.12523 | 0.12523 | 0.0 | 7.22 Comm | 0.041489 | 0.041489 | 0.041489 | 0.0 | 2.39 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.08 Other | | 0.1955 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 316 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208605 -453.16669 -453.16669 -362.04557 -849.86895 -146.44201 -89.825751 -453.16669 0 1208700 -453.16775 -453.16775 -17.379393 -15.026691 -25.672202 -11.439286 -453.16775 0 1208800 -453.1678 -453.1678 26.166182 38.373213 17.271925 22.853409 -453.1678 0 1208900 -453.16784 -453.16784 -4.0362928 -3.9209386 -3.98506 -4.2028796 -453.16784 0 1209000 -453.16785 -453.16785 0.40096545 0.030954285 -0.1033506 1.2752927 -453.16785 0 1209100 -453.16785 -453.16785 0.51436064 0.7055236 0.31205519 0.52550314 -453.16785 0 1209200 -453.16785 -453.16785 -0.037538377 -0.065314086 -0.037124477 -0.010176567 -453.16785 0 1209300 -453.16785 -453.16785 -0.0091708 -0.0068311318 -0.0059855159 -0.014695752 -453.16785 0 1209350 -453.16785 -453.16785 1.642114e-05 0.000492911 0.0012326917 -0.0016763393 -453.16785 0 Loop time of 1.64874 on 1 procs for 745 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 = -453.166689783 -453.167849921 -453.167849921 Force two-norm initial, final = 0.927323 3.07741e-06 Force max component initial, final = 0.902947 1.78037e-06 Final line search alpha, max atom move = 1 1.78037e-06 Iterations, force evaluations = 745 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2009 | 1.2009 | 1.2009 | 0.0 | 72.84 Neigh | 0.24877 | 0.24877 | 0.24877 | 0.0 | 15.09 Comm | 0.094571 | 0.094571 | 0.094571 | 0.0 | 5.74 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.06 Other | | 0.1034 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 252 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209350 -453.16446 -453.16446 -427.92629 -580.11532 -285.66309 -418.00044 -453.16446 0 1209400 -453.16589 -453.16589 -42.271407 -23.31619 -42.599892 -60.898139 -453.16589 0 1209500 -453.16605 -453.16605 -0.26708475 -5.6020434 -5.1540425 9.9548316 -453.16605 0 1209600 -453.1661 -453.1661 -32.160158 -21.893535 -52.667549 -21.919388 -453.1661 0 1209700 -453.16611 -453.16611 -11.635303 -15.719848 -4.4149411 -14.771119 -453.16611 0 1209800 -453.16611 -453.16611 -0.30865103 -1.2896788 -0.54802058 0.91174635 -453.16611 0 1209900 -453.16611 -453.16611 -0.7837397 -0.53379454 -1.5523577 -0.26506689 -453.16611 0 1210000 -453.16611 -453.16611 0.71989217 0.89566839 3.8596737 -2.5956655 -453.16611 0 1210100 -453.16611 -453.16611 -0.1598267 -0.28729998 0.51469552 -0.70687566 -453.16611 0 1210200 -453.16611 -453.16611 -0.38247039 -1.2766716 -0.80744216 0.93670255 -453.16611 0 1210291 -453.16611 -453.16611 -0.011199382 0.0014918574 -0.018068175 -0.01702183 -453.16611 0 Loop time of 1.40509 on 1 procs for 941 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 = -453.164455465 -453.166113253 -453.166113253 Force two-norm initial, final = 0.827289 2.89079e-05 Force max component initial, final = 0.616232 1.91847e-05 Final line search alpha, max atom move = 1 1.91847e-05 Iterations, force evaluations = 941 1895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 75.86 Neigh | 0.16195 | 0.16195 | 0.16195 | 0.0 | 11.53 Comm | 0.054227 | 0.054227 | 0.054227 | 0.0 | 3.86 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.08 Other | | 0.1216 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 330 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210291 -453.16784 -453.16784 -269.04412 -198.39508 -285.38462 -323.35268 -453.16784 0 1210300 -453.16841 -453.16841 55.927706 52.256782 70.480666 45.045669 -453.16841 0 1210400 -453.16849 -453.16849 2.272161 -0.16854517 0.40640757 6.5786206 -453.16849 0 1210500 -453.1685 -453.1685 -2.3090797 -2.4835566 -2.4593085 -1.9843739 -453.1685 0 1210600 -453.1685 -453.1685 -0.28101215 -1.4154928 2.8530789 -2.2806226 -453.1685 0 1210700 -453.1685 -453.1685 0.77690648 0.83121661 0.53826804 0.96123479 -453.1685 0 1210800 -453.1685 -453.1685 0.03332568 0.032440496 0.055991347 0.011545196 -453.1685 0 1210900 -453.1685 -453.1685 -0.0019352119 -0.0019113075 -0.0020498732 -0.001844455 -453.1685 0 1210911 -453.1685 -453.1685 0.0046042836 0.0052190451 0.003049456 0.0055443497 -453.1685 0 Loop time of 1.35226 on 1 procs for 620 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 = -453.167837287 -453.168502931 -453.168502931 Force two-norm initial, final = 0.515382 8.88768e-06 Force max component initial, final = 0.343386 5.8874e-06 Final line search alpha, max atom move = 1 5.8874e-06 Iterations, force evaluations = 620 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93942 | 0.93942 | 0.93942 | 0.0 | 69.47 Neigh | 0.18763 | 0.18763 | 0.18763 | 0.0 | 13.88 Comm | 0.0847 | 0.0847 | 0.0847 | 0.0 | 6.26 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.06 Other | | 0.1396 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 204 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210911 -453.16873 -453.16873 -120.98939 -117.79996 -214.16999 -30.998212 -453.16873 0 1211000 -453.16911 -453.16911 11.447871 7.4697801 22.392226 4.4816074 -453.16911 0 1211100 -453.16911 -453.16911 6.8128998 9.3959668 5.5230367 5.5196958 -453.16911 0 1211200 -453.16912 -453.16912 0.7479133 0.97202327 0.66422633 0.60749029 -453.16912 0 1211300 -453.16912 -453.16912 0.16894278 0.13724675 0.20155431 0.16802726 -453.16912 0 1211400 -453.16912 -453.16912 -0.0089167799 0.0044693287 -0.069651158 0.038431489 -453.16912 0 1211500 -453.16912 -453.16912 -0.0073900564 -0.0093089587 -0.0037108521 -0.0091503585 -453.16912 0 1211600 -453.16912 -453.16912 -1.6808708e-05 1.65376e-06 -4.1862411e-05 -1.0217474e-05 -453.16912 0 1211700 -453.16912 -453.16912 -1.5012174e-08 1.355513e-07 1.7067481e-07 -3.5126263e-07 -453.16912 0 1211800 -453.16912 -453.16912 3.2413825e-07 8.9469502e-08 2.7381805e-07 6.091272e-07 -453.16912 0 1211806 -453.16912 -453.16912 -7.2973281e-10 -1.3730813e-08 2.6034851e-08 -1.4493236e-08 -453.16912 0 Loop time of 1.5591 on 1 procs for 895 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 = -453.168725834 -453.169115302 -453.169115302 Force two-norm initial, final = 0.275833 6.95119e-11 Force max component initial, final = 0.227414 2.76455e-11 Final line search alpha, max atom move = 1 2.76455e-11 Iterations, force evaluations = 895 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3075 | 1.3075 | 1.3075 | 0.0 | 83.86 Neigh | 0.056 | 0.056 | 0.056 | 0.0 | 3.59 Comm | 0.068865 | 0.068865 | 0.068865 | 0.0 | 4.42 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.06 Other | | 0.1256 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 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 : 1211806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211806 -453.16551 -453.16551 -39.72392 36.775689 -271.39938 115.45193 -453.16551 0 1211900 -453.16638 -453.16638 -129.02791 -129.1241 -150.17209 -107.78755 -453.16638 0 1212000 -453.16654 -453.16654 9.5374882 4.7427241 2.0804243 21.789316 -453.16654 0 1212100 -453.16658 -453.16658 -15.823913 -9.6388019 -16.135692 -21.697245 -453.16658 0 1212200 -453.16664 -453.16664 0.37696342 -0.20926449 -0.37465112 1.7148059 -453.16664 0 1212300 -453.16665 -453.16665 -0.12056497 -0.16742923 -0.0023352437 -0.19193044 -453.16665 0 1212400 -453.16665 -453.16665 0.071634587 0.068576726 0.12985874 0.01646829 -453.16665 0 1212500 -453.16665 -453.16665 0.06148856 0.042754682 0.052398418 0.089312579 -453.16665 0 1212600 -453.16665 -453.16665 -0.00019120087 -0.00091164748 0.00029514175 4.2903124e-05 -453.16665 0 1212678 -453.16665 -453.16665 -0.00018878037 -7.4309088e-05 0.00075802929 -0.0012500613 -453.16665 0 Loop time of 1.63137 on 1 procs for 872 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 = -453.165508709 -453.166646031 -453.166646031 Force two-norm initial, final = 0.325343 1.60959e-06 Force max component initial, final = 0.288162 1.32721e-06 Final line search alpha, max atom move = 1 1.32721e-06 Iterations, force evaluations = 872 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1823 | 1.1823 | 1.1823 | 0.0 | 72.47 Neigh | 0.28159 | 0.28159 | 0.28159 | 0.0 | 17.26 Comm | 0.048249 | 0.048249 | 0.048249 | 0.0 | 2.96 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.05 Other | | 0.1182 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 373 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212678 -453.15891 -453.15891 -113.15243 11.237231 -253.65503 -97.039504 -453.15891 0 1212700 -453.15946 -453.15946 -293.82742 -203.70849 -158.13543 -519.63835 -453.15946 0 1212800 -453.15986 -453.15986 -16.492479 -13.179276 -12.152528 -24.145633 -453.15986 0 1212900 -453.15989 -453.15989 37.112089 42.039951 43.357298 25.939019 -453.15989 0 1213000 -453.15991 -453.15991 -7.1987441 -6.6004051 -9.0983935 -5.8974337 -453.15991 0 1213100 -453.15994 -453.15994 -1.1353085 -0.93127872 -0.88744686 -1.5872 -453.15994 0 1213200 -453.15995 -453.15995 -2.5357639 -0.60717951 -0.430949 -6.5691632 -453.15995 0 1213300 -453.15995 -453.15995 -11.684853 -8.4644181 -4.649174 -21.940966 -453.15995 0 1213400 -453.15995 -453.15995 -0.22033531 0.28748559 0.1312239 -1.0797154 -453.15995 0 1213500 -453.15995 -453.15995 0.093907531 0.05444032 0.075760384 0.15152189 -453.15995 0 1213600 -453.15995 -453.15995 0.076915009 0.10561543 0.037972724 0.087156871 -453.15995 0 1213700 -453.15995 -453.15995 -0.0092127352 -0.031837252 0.014818721 -0.010619674 -453.15995 0 1213800 -453.15995 -453.15995 0.0034917965 0.0037119836 0.0041958949 0.0025675111 -453.15995 0 1213894 -453.15995 -453.15995 4.6637725e-05 -2.3781615e-05 8.7791621e-05 7.5903168e-05 -453.15995 0 Loop time of 1.46818 on 1 procs for 1216 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 = -453.158912364 -453.159952077 -453.159952077 Force two-norm initial, final = 0.297457 1.31854e-07 Force max component initial, final = 0.269295 9.3205e-08 Final line search alpha, max atom move = 1 9.3205e-08 Iterations, force evaluations = 1216 2455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0396 | 1.0396 | 1.0396 | 0.0 | 70.81 Neigh | 0.27118 | 0.27118 | 0.27118 | 0.0 | 18.47 Comm | 0.048976 | 0.048976 | 0.048976 | 0.0 | 3.34 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.09 Other | | 0.1068 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 559 Dangerous builds = 435 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213894 -453.15479 -453.15479 -98.022273 85.843186 -219.25428 -160.65572 -453.15479 0 1213900 -453.15484 -453.15484 29.900167 -8.9203676 2.2430108 96.377856 -453.15484 0 1214000 -453.15788 -453.15788 5.4538819 -14.556065 -14.132286 45.049997 -453.15788 0 1214100 -453.1587 -453.1587 13.013166 22.651714 16.760331 -0.37254557 -453.1587 0 1214200 -453.15899 -453.15899 84.354188 50.612935 57.413051 145.03658 -453.15899 0 1214300 -453.15901 -453.15901 6.1618139 2.3334044 3.0151711 13.136866 -453.15901 0 1214400 -453.15911 -453.15911 -3.2409052 1.3893105 0.6560583 -11.768085 -453.15911 0 1214500 -453.15912 -453.15912 20.853892 15.587939 18.708511 28.265227 -453.15912 0 1214600 -453.15912 -453.15912 1.5362458 1.9980567 1.9890569 0.62162381 -453.15912 0 1214700 -453.15913 -453.15913 -0.14318769 0.72337936 0.0068669685 -1.1598094 -453.15913 0 1214800 -453.15934 -453.15934 -4.4707373 -1.9925669 -3.3629772 -8.0566679 -453.15934 0 1214900 -453.15936 -453.15936 15.58579 17.341802 17.575078 11.840491 -453.15936 0 1215000 -453.15936 -453.15936 -1.2090065 -0.71802242 -0.25444813 -2.6545488 -453.15936 0 1215100 -453.15937 -453.15937 0.018975869 -0.40105692 -1.1140956 1.5720801 -453.15937 0 1215200 -453.15938 -453.15938 -0.85589497 -1.050022 -1.1085616 -0.40910135 -453.15938 0 1215300 -453.15938 -453.15938 1.8814345 2.3070617 1.9360132 1.4012286 -453.15938 0 1215400 -453.15938 -453.15938 -0.040772944 -0.24593891 -0.09395497 0.21757505 -453.15938 0 1215500 -453.15938 -453.15938 0.21822929 0.25065055 0.0012417008 0.4027956 -453.15938 0 1215506 -453.15938 -453.15938 0.03047457 -0.037397868 0.07115042 0.057671159 -453.15938 0 Loop time of 2.00492 on 1 procs for 1612 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 = -453.154792725 -453.1593762 -453.1593762 Force two-norm initial, final = 0.30651 0.00012239 Force max component initial, final = 0.232748 7.5511e-05 Final line search alpha, max atom move = 1 7.5511e-05 Iterations, force evaluations = 1612 3253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3295 | 1.3295 | 1.3295 | 0.0 | 66.31 Neigh | 0.44203 | 0.44203 | 0.44203 | 0.0 | 22.05 Comm | 0.068535 | 0.068535 | 0.068535 | 0.0 | 3.42 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.02 Modify | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.09 Other | | 0.1628 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 862 Dangerous builds = 672 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215506 -453.15946 -453.15946 24.225093 271.57912 -186.78219 -12.121657 -453.15946 0 1215600 -453.16032 -453.16032 1.3255549 10.312184 11.142924 -17.478444 -453.16032 0 1215700 -453.1604 -453.1604 -5.4729714 -6.7521807 -7.4825851 -2.1841482 -453.1604 0 1215800 -453.16049 -453.16049 2.1602211 -12.64804 -7.1243179 26.253021 -453.16049 0 1215900 -453.16051 -453.16051 -17.013295 -1.5463245 -45.133758 -4.3598016 -453.16051 0 1216000 -453.16054 -453.16054 -4.5392173 -2.4867926 -2.8017489 -8.3291103 -453.16054 0 1216100 -453.16055 -453.16055 0.19048567 -1.235484 -1.0319647 2.8389057 -453.16055 0 1216200 -453.16055 -453.16055 -0.52708903 -4.0986221 -0.83838772 3.3557427 -453.16055 0 1216300 -453.16055 -453.16055 -6.0321989 -1.4799524 -2.4623823 -14.154262 -453.16055 0 1216400 -453.16056 -453.16056 -0.26839683 0.54697253 -0.49506648 -0.85709654 -453.16056 0 1216500 -453.16056 -453.16056 0.074023238 -0.28376687 0.28978352 0.21605306 -453.16056 0 1216600 -453.16056 -453.16056 -0.041383272 -0.13458141 -0.055419576 0.065851175 -453.16056 0 1216624 -453.16056 -453.16056 -0.011927735 -0.045439096 0.032763908 -0.023108018 -453.16056 0 Loop time of 1.71881 on 1 procs for 1118 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 = -453.159462216 -453.160555674 -453.160555674 Force two-norm initial, final = 0.354045 7.0122e-05 Force max component initial, final = 0.288213 4.82117e-05 Final line search alpha, max atom move = 1 4.82117e-05 Iterations, force evaluations = 1118 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1441 | 1.1441 | 1.1441 | 0.0 | 66.57 Neigh | 0.37693 | 0.37693 | 0.37693 | 0.0 | 21.93 Comm | 0.062665 | 0.062665 | 0.062665 | 0.0 | 3.65 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.06 Other | | 0.1338 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 559 Dangerous builds = 413 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216624 -453.15671 -453.15671 446.77432 585.03892 -52.615008 807.89904 -453.15671 0 1216700 -453.16097 -453.16097 -18.98526 -11.568391 -6.6910493 -38.69634 -453.16097 0 1216800 -453.16117 -453.16117 3.1383269 12.932017 5.9335736 -9.4506099 -453.16117 0 1216900 -453.16142 -453.16142 51.235451 -4.328595 94.265726 63.769221 -453.16142 0 1217000 -453.16151 -453.16151 -13.164872 -10.781305 -9.7841917 -18.929118 -453.16151 0 1217100 -453.16153 -453.16153 0.67290815 -1.0985425 -1.5182213 4.6354882 -453.16153 0 1217200 -453.16155 -453.16155 -1.884029 -1.4911225 -1.2659866 -2.894978 -453.16155 0 1217300 -453.16156 -453.16156 0.42475891 0.34259535 5.1165518 -4.1848704 -453.16156 0 1217400 -453.16156 -453.16156 -4.73175 -4.2204212 -1.9343442 -8.0404845 -453.16156 0 1217500 -453.16156 -453.16156 -0.03986727 0.095049198 0.47775539 -0.6924064 -453.16156 0 1217580 -453.16156 -453.16156 0.052518312 0.066727069 0.030394531 0.060433337 -453.16156 0 Loop time of 2.01362 on 1 procs for 956 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 = -453.156708195 -453.161558897 -453.161558897 Force two-norm initial, final = 1.0739 0.000110566 Force max component initial, final = 0.857395 7.08342e-05 Final line search alpha, max atom move = 1 7.08342e-05 Iterations, force evaluations = 956 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4131 | 1.4131 | 1.4131 | 0.0 | 70.18 Neigh | 0.34439 | 0.34439 | 0.34439 | 0.0 | 17.10 Comm | 0.10151 | 0.10151 | 0.10151 | 0.0 | 5.04 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.013211 | 0.013211 | 0.013211 | 0.0 | 0.66 Other | | 0.1413 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 544 Dangerous builds = 404 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217580 -453.13705 -453.13705 234.04739 347.75749 15.287813 339.09686 -453.13705 0 1217600 -453.13819 -453.13819 -48.472587 3.3791168 24.099285 -172.89616 -453.13819 0 1217700 -453.13874 -453.13874 -29.591949 5.5341995 -50.892173 -43.417873 -453.13874 0 1217800 -453.13889 -453.13889 0.39037921 10.640116 11.390955 -20.859934 -453.13889 0 1217900 -453.13892 -453.13892 15.211924 13.271046 13.132664 19.232063 -453.13892 0 1218000 -453.13897 -453.13897 5.265882 8.8029713 10.727043 -3.7323684 -453.13897 0 1218100 -453.13897 -453.13897 -4.8663409 -4.5333229 -4.578185 -5.4875148 -453.13897 0 1218200 -453.13898 -453.13898 -0.38206181 -0.36053964 -0.37164637 -0.41399941 -453.13898 0 1218300 -453.13898 -453.13898 -0.1252712 -0.084465093 -0.21317809 -0.078170417 -453.13898 0 1218400 -453.13898 -453.13898 0.14265089 0.12553025 0.17735876 0.12506365 -453.13898 0 1218500 -453.13898 -453.13898 0.13826652 0.042356709 0.23761023 0.13483263 -453.13898 0 1218600 -453.13898 -453.13898 0.17072859 0.2879119 0.040784896 0.18348897 -453.13898 0 1218686 -453.13898 -453.13898 -0.0044100298 -0.027864273 0.005791229 0.0088429547 -453.13898 0 Loop time of 1.57246 on 1 procs for 1106 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 = -453.137049149 -453.13897794 -453.13897794 Force two-norm initial, final = 0.535661 3.96494e-05 Force max component initial, final = 0.369176 2.95891e-05 Final line search alpha, max atom move = 1 2.95891e-05 Iterations, force evaluations = 1106 2235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99162 | 0.99162 | 0.99162 | 0.0 | 63.06 Neigh | 0.37693 | 0.37693 | 0.37693 | 0.0 | 23.97 Comm | 0.056273 | 0.056273 | 0.056273 | 0.0 | 3.58 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.07 Other | | 0.1463 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 516 Dangerous builds = 406 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218686 -453.09248 -453.09248 187.23888 336.02333 -26.513724 252.20704 -453.09248 0 1218700 -453.09404 -453.09404 -245.63783 -297.36418 -91.448734 -348.10059 -453.09404 0 1218800 -453.09436 -453.09436 8.8393162 10.716833 11.956019 3.8450963 -453.09436 0 1218900 -453.09438 -453.09438 0.62135446 1.134907 1.4552523 -0.72609596 -453.09438 0 1219000 -453.09439 -453.09439 -3.2107955 -1.1385306 2.6639095 -11.157765 -453.09439 0 1219100 -453.09439 -453.09439 2.3800615 3.1854347 2.9221163 1.0326336 -453.09439 0 1219200 -453.09439 -453.09439 0.16266621 0.34909219 -0.14043394 0.27934038 -453.09439 0 1219300 -453.09439 -453.09439 0.21489283 -0.013077312 -0.0087198306 0.66647563 -453.09439 0 1219400 -453.09439 -453.09439 -0.07738269 -0.19674811 0.042621916 -0.078021879 -453.09439 0 1219500 -453.09439 -453.09439 0.0081211096 0.0067754514 0.0085254112 0.0090624663 -453.09439 0 1219600 -453.09439 -453.09439 0.0030368907 0.0042022085 0.00047212243 0.0044363411 -453.09439 0 1219700 -453.09439 -453.09439 0.0090010454 -0.00079110831 0.021644822 0.0061494231 -453.09439 0 1219740 -453.09439 -453.09439 0.0002189765 -0.00076616305 -0.00090959321 0.0023326857 -453.09439 0 Loop time of 1.11734 on 1 procs for 1054 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 = -453.092478627 -453.094389771 -453.094389771 Force two-norm initial, final = 0.482992 5.9667e-06 Force max component initial, final = 0.356804 2.47689e-06 Final line search alpha, max atom move = 1 2.47689e-06 Iterations, force evaluations = 1054 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85371 | 0.85371 | 0.85371 | 0.0 | 76.41 Neigh | 0.11063 | 0.11063 | 0.11063 | 0.0 | 9.90 Comm | 0.063439 | 0.063439 | 0.063439 | 0.0 | 5.68 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.09 Other | | 0.08835 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 224 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219740 -453.02596 -453.02596 435.11313 305.42238 178.14687 821.77016 -453.02596 0 1219800 -453.03129 -453.03129 110.59697 51.849092 108.52836 171.41346 -453.03129 0 1219900 -453.03149 -453.03149 11.300247 8.9541002 8.6151965 16.331444 -453.03149 0 1220000 -453.03152 -453.03152 10.37454 15.572531 15.283949 0.26714007 -453.03152 0 1220100 -453.03153 -453.03153 -0.3534778 -0.93685323 -1.0322641 0.90868388 -453.03153 0 1220200 -453.03153 -453.03153 3.2188572 4.23698 2.8064331 2.6131584 -453.03153 0 1220300 -453.03153 -453.03153 0.46582931 0.071820335 0.102387 1.2232806 -453.03153 0 1220400 -453.03153 -453.03153 -2.4383684 -2.1200848 -0.64557052 -4.5494499 -453.03153 0 1220500 -453.03153 -453.03153 0.035846115 0.028820293 -0.042898103 0.12161615 -453.03153 0 1220600 -453.03153 -453.03153 0.063882251 0.066404987 0.040872558 0.084369209 -453.03153 0 1220700 -453.03153 -453.03153 0.043017508 0.047213255 0.037757826 0.044081442 -453.03153 0 1220800 -453.03153 -453.03153 -0.12644964 0.020342477 -0.2353512 -0.16434021 -453.03153 0 1220900 -453.03153 -453.03153 0.0051883843 0.0035292441 -0.007181929 0.019217838 -453.03153 0 1220950 -453.03153 -453.03153 0.0026225008 0.01986634 0.016956436 -0.028955273 -453.03153 0 Loop time of 1.30465 on 1 procs for 1210 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 = -453.025963315 -453.031528418 -453.031528418 Force two-norm initial, final = 0.983456 4.53098e-05 Force max component initial, final = 0.872707 3.07413e-05 Final line search alpha, max atom move = 1 3.07413e-05 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0334 | 1.0334 | 1.0334 | 0.0 | 79.21 Neigh | 0.11262 | 0.11262 | 0.11262 | 0.0 | 8.63 Comm | 0.051536 | 0.051536 | 0.051536 | 0.0 | 3.95 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.09 Other | | 0.1057 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 294 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220950 -452.9503 -452.9503 389.52582 317.70634 171.09072 679.7804 -452.9503 0 1221000 -452.95573 -452.95573 46.967601 12.776114 -0.78691014 128.9136 -452.95573 0 1221100 -452.95604 -452.95604 -81.290759 -60.485429 -63.953597 -119.43325 -452.95604 0 1221200 -452.95619 -452.95619 -4.1225428 -4.8166917 -3.6477356 -3.9032012 -452.95619 0 1221300 -452.95621 -452.95621 1.4261175 47.193583 -26.572874 -16.342356 -452.95621 0 1221400 -452.95623 -452.95623 0.37303888 -0.53785457 -0.55220443 2.2091756 -452.95623 0 1221500 -452.95623 -452.95623 0.23335309 0.11245855 0.24816276 0.33943795 -452.95623 0 1221600 -452.95623 -452.95623 -0.032439781 -0.091025747 -0.077974911 0.071681313 -452.95623 0 1221604 -452.95623 -452.95623 -0.01650129 -0.0226099 0.019650499 -0.046544469 -452.95623 0 Loop time of 1.40506 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 = -452.950302704 -452.956234813 -452.956234813 Force two-norm initial, final = 0.860594 8.17019e-05 Force max component initial, final = 0.722159 4.9438e-05 Final line search alpha, max atom move = 1 4.9438e-05 Iterations, force evaluations = 654 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89081 | 0.89081 | 0.89081 | 0.0 | 63.40 Neigh | 0.34499 | 0.34499 | 0.34499 | 0.0 | 24.55 Comm | 0.057358 | 0.057358 | 0.057358 | 0.0 | 4.08 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.1111 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 382 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221604 -452.87318 -452.87318 513.46083 515.9032 295.90284 728.57644 -452.87318 0 1221700 -452.87822 -452.87822 -18.094213 -32.119607 -15.418296 -6.7447343 -452.87822 0 1221800 -452.87827 -452.87827 -14.603001 -11.016212 0.29373335 -33.086524 -452.87827 0 1221900 -452.87828 -452.87828 4.6212331 10.889609 12.961719 -9.9876284 -452.87828 0 1222000 -452.8783 -452.8783 5.3801453 8.9534432 4.9231785 2.2638143 -452.8783 0 1222100 -452.8783 -452.8783 0.2988073 -0.26558586 1.0232732 0.13873451 -452.8783 0 1222200 -452.8783 -452.8783 -0.24606455 -0.18808769 -0.21279537 -0.33731059 -452.8783 0 1222300 -452.8783 -452.8783 0.017595114 -0.0040979609 0.012212865 0.044670437 -452.8783 0 1222400 -452.8783 -452.8783 0.21784495 0.19633 0.29441141 0.16279344 -452.8783 0 1222500 -452.8783 -452.8783 -0.00046868039 -0.00048809815 -0.00042579429 -0.00049214872 -452.8783 0 1222600 -452.8783 -452.8783 -3.1941496e-05 -1.5721347e-05 -4.3191491e-05 -3.6911651e-05 -452.8783 0 1222700 -452.8783 -452.8783 -1.205015e-06 -1.8588869e-06 -1.8052731e-06 4.9114902e-08 -452.8783 0 1222800 -452.8783 -452.8783 -1.3354285e-08 -6.1556679e-09 -3.6506393e-08 2.5992041e-09 -452.8783 0 1222874 -452.8783 -452.8783 -2.0013152e-08 -3.213326e-08 -2.0597954e-08 -7.3082432e-09 -452.8783 0 Loop time of 2.30009 on 1 procs for 1270 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 = -452.873184803 -452.87829873 -452.87829873 Force two-norm initial, final = 1.04222 4.1444e-11 Force max component initial, final = 0.774245 3.41536e-11 Final line search alpha, max atom move = 1 3.41536e-11 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7569 | 1.7569 | 1.7569 | 0.0 | 76.39 Neigh | 0.28792 | 0.28792 | 0.28792 | 0.0 | 12.52 Comm | 0.056996 | 0.056996 | 0.056996 | 0.0 | 2.48 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.06 Other | | 0.1966 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 294 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222874 -452.79906 -452.79906 645.98311 543.68946 378.77441 1015.4854 -452.79906 0 1222900 -452.80506 -452.80506 -59.444216 -252.58168 212.32782 -138.07879 -452.80506 0 1223000 -452.80557 -452.80557 31.341599 20.314883 30.983497 42.726418 -452.80557 0 1223100 -452.80561 -452.80561 9.4076817 11.484702 7.0014836 9.7368597 -452.80561 0 1223200 -452.80561 -452.80561 3.49059 3.7414041 3.4333542 3.2970117 -452.80561 0 1223300 -452.80561 -452.80561 -1.4638697 -3.3365066 0.22879873 -1.2839013 -452.80561 0 1223400 -452.80561 -452.80561 -0.0039771316 -0.0058031437 -0.004098712 -0.0020295391 -452.80561 0 1223428 -452.80561 -452.80561 0.0017447674 -0.0080286904 0.028369595 -0.015106603 -452.80561 0 Loop time of 1.10206 on 1 procs for 554 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 = -452.799063712 -452.80560801 -452.80560801 Force two-norm initial, final = 1.32659 3.54389e-05 Force max component initial, final = 1.07946 3.01697e-05 Final line search alpha, max atom move = 1 3.01697e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78335 | 0.78335 | 0.78335 | 0.0 | 71.08 Neigh | 0.21742 | 0.21742 | 0.21742 | 0.0 | 19.73 Comm | 0.053916 | 0.053916 | 0.053916 | 0.0 | 4.89 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.05 Other | | 0.04667 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 231 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223428 -452.72989 -452.72989 206.96943 -159.58423 61.011534 719.48097 -452.72989 0 1223500 -452.73286 -452.73286 0.77008842 -0.076233072 3.624561 -1.2380627 -452.73286 0 1223600 -452.7329 -452.7329 4.2809538 -0.89467278 22.195915 -8.4583812 -452.7329 0 1223700 -452.73292 -452.73292 -0.82799847 -0.47300406 -1.2602744 -0.75071698 -452.73292 0 1223800 -452.73292 -452.73292 -0.23589231 -0.20413758 -0.55426884 0.050729497 -452.73292 0 1223900 -452.73292 -452.73292 -0.0099957256 -0.01235912 -0.0027667121 -0.014861345 -452.73292 0 1224000 -452.73292 -452.73292 0.069587738 0.11902465 0.0065687876 0.083169779 -452.73292 0 1224100 -452.73292 -452.73292 0.010141869 0.0080415384 0.012499934 0.0098841352 -452.73292 0 1224200 -452.73292 -452.73292 -0.0041304043 0.011021387 0.0008025334 -0.024215134 -452.73292 0 1224300 -452.73292 -452.73292 -0.004740726 -0.006293249 -0.006786092 -0.001142837 -452.73292 0 1224400 -452.73292 -452.73292 -4.9939957e-05 -7.6077181e-05 -0.00015564469 8.1901996e-05 -452.73292 0 1224500 -452.73292 -452.73292 -6.3021163e-05 -6.3379387e-05 -6.5482221e-05 -6.0201882e-05 -452.73292 0 1224513 -452.73292 -452.73292 -3.5030276e-07 1.6221152e-05 -1.470539e-05 -2.5666704e-06 -452.73292 0 Loop time of 1.3902 on 1 procs for 1085 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 = -452.729892099 -452.732923365 -452.732923365 Force two-norm initial, final = 0.815531 2.39361e-08 Force max component initial, final = 0.765115 1.72575e-08 Final line search alpha, max atom move = 1 1.72575e-08 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1474 | 1.1474 | 1.1474 | 0.0 | 82.54 Neigh | 0.070695 | 0.070695 | 0.070695 | 0.0 | 5.09 Comm | 0.072189 | 0.072189 | 0.072189 | 0.0 | 5.19 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.08 Other | | 0.09857 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 178 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224513 -452.73789 -452.73789 -19.536108 -20.63234 24.268711 -62.244694 -452.73789 0 1224600 -452.73791 -452.73791 3.0900719 4.2566304 4.299826 0.71375919 -452.73791 0 1224700 -452.73791 -452.73791 -0.54807603 0.17939489 -0.75858826 -1.0650347 -452.73791 0 1224800 -452.73791 -452.73791 -0.00055974753 0.0027276854 -0.015559983 0.011153055 -452.73791 0 1224900 -452.73791 -452.73791 0.060410892 0.065662997 0.034472732 0.081096945 -452.73791 0 1225000 -452.73791 -452.73791 0.0034160878 0.0055554943 0.0043411337 0.00035163538 -452.73791 0 1225100 -452.73791 -452.73791 0.00059770631 0.0015103961 0.0016883133 -0.0014055905 -452.73791 0 1225131 -452.73791 -452.73791 -0.0011673251 -0.0018897507 -0.0015753967 -3.6827999e-05 -452.73791 0 Loop time of 1.01994 on 1 procs for 618 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.737890901 -452.737912723 -452.737912723 Force two-norm initial, final = 0.0763885 3.14421e-06 Force max component initial, final = 0.0662015 2.00987e-06 Final line search alpha, max atom move = 1 2.00987e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7956 | 0.7956 | 0.7956 | 0.0 | 78.01 Neigh | 0.04676 | 0.04676 | 0.04676 | 0.0 | 4.58 Comm | 0.049464 | 0.049464 | 0.049464 | 0.0 | 4.85 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.06 Other | | 0.1274 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 82 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 : 1225131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225131 -452.66258 -452.66258 332.64736 61.27891 183.03173 753.63143 -452.66258 0 1225200 -452.66574 -452.66574 -178.57574 -232.9381 -126.89962 -175.88951 -452.66574 0 1225300 -452.6658 -452.6658 -0.1487188 2.2605788 -1.6306782 -1.076057 -452.6658 0 1225400 -452.6658 -452.6658 -0.34783351 0.89021483 -0.91624367 -1.0174717 -452.6658 0 1225500 -452.6658 -452.6658 -0.28822466 -0.47673187 0.36035672 -0.74829882 -452.6658 0 1225600 -452.6658 -452.6658 0.097903557 0.12662118 0.072935184 0.094154304 -452.6658 0 1225700 -452.6658 -452.6658 -0.020417448 -0.02805248 -0.030429486 -0.0027703784 -452.6658 0 1225800 -452.6658 -452.6658 -0.0034991892 0.0009396848 0.00056911739 -0.01200637 -452.6658 0 1225900 -452.6658 -452.6658 1.5403889e-05 0.00046628814 -0.00073355801 0.00031348154 -452.6658 0 1226000 -452.6658 -452.6658 -3.9359904e-06 -4.443465e-06 1.6366437e-06 -9.0011498e-06 -452.6658 0 1226100 -452.6658 -452.6658 7.9631829e-07 4.8880671e-07 1.2338026e-06 6.6634554e-07 -452.6658 0 1226200 -452.6658 -452.6658 5.4607243e-09 1.13577e-08 -1.3609853e-09 6.3854581e-09 -452.6658 0 1226300 -452.6658 -452.6658 1.1239786e-08 1.4245693e-08 1.5525418e-08 3.9482465e-09 -452.6658 0 1226379 -452.6658 -452.6658 8.8784697e-09 2.2471494e-08 3.4499045e-09 7.1401076e-10 -452.6658 0 Loop time of 1.67943 on 1 procs for 1248 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 = -452.662582701 -452.665804932 -452.665804932 Force two-norm initial, final = 0.857404 2.50201e-11 Force max component initial, final = 0.801528 2.39085e-11 Final line search alpha, max atom move = 1 2.39085e-11 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2229 | 1.2229 | 1.2229 | 0.0 | 72.81 Neigh | 0.17021 | 0.17021 | 0.17021 | 0.0 | 10.14 Comm | 0.06307 | 0.06307 | 0.06307 | 0.0 | 3.76 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.08 Other | | 0.2218 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 144 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226379 -452.59537 -452.59537 319.55376 55.668861 218.5099 684.48251 -452.59537 0 1226400 -452.5977 -452.5977 30.622453 32.608417 33.997222 25.261721 -452.5977 0 1226500 -452.59799 -452.59799 6.9735116 -2.9703896 9.4286777 14.462247 -452.59799 0 1226600 -452.59799 -452.59799 1.8989933 0.93359382 1.7569578 3.0064283 -452.59799 0 1226700 -452.59799 -452.59799 -0.66010827 0.021983842 -0.81911822 -1.1831904 -452.59799 0 1226800 -452.59799 -452.59799 -0.10530405 -0.1622128 -0.030311611 -0.12338772 -452.59799 0 1226830 -452.59799 -452.59799 -0.012695397 0.014177154 -0.036061108 -0.016202237 -452.59799 0 Loop time of 0.44032 on 1 procs for 451 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 = -452.595374573 -452.597991532 -452.597991532 Force two-norm initial, final = 0.792567 4.69893e-05 Force max component initial, final = 0.728131 3.83655e-05 Final line search alpha, max atom move = 1 3.83655e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29813 | 0.29813 | 0.29813 | 0.0 | 67.71 Neigh | 0.093792 | 0.093792 | 0.093792 | 0.0 | 21.30 Comm | 0.014057 | 0.014057 | 0.014057 | 0.0 | 3.19 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.10 Other | | 0.0338 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 126 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226830 -452.5359 -452.5359 338.62905 70.879882 323.11115 621.89612 -452.5359 0 1226900 -452.53802 -452.53802 25.426569 18.315418 21.567407 36.396882 -452.53802 0 1227000 -452.53809 -452.53809 -0.049975562 -1.0057418 -1.1824136 2.0382287 -452.53809 0 1227100 -452.53809 -452.53809 -0.6793448 -0.61348384 -0.86549442 -0.55905615 -452.53809 0 1227200 -452.53809 -452.53809 -0.16062557 -0.037480355 -0.17649655 -0.26789981 -452.53809 0 1227300 -452.53809 -452.53809 0.15275877 0.093255979 0.18268202 0.18233832 -452.53809 0 1227400 -452.53809 -452.53809 0.0059840038 -0.0099617261 0.010052381 0.017861357 -452.53809 0 1227428 -452.53809 -452.53809 0.0053468223 0.0050578794 0.0065821271 0.0044004604 -452.53809 0 Loop time of 1.06552 on 1 procs for 598 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 = -452.535903412 -452.538091995 -452.538091995 Force two-norm initial, final = 0.770871 1.12152e-05 Force max component initial, final = 0.661684 7.00355e-06 Final line search alpha, max atom move = 1 7.00355e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79037 | 0.79037 | 0.79037 | 0.0 | 74.18 Neigh | 0.13576 | 0.13576 | 0.13576 | 0.0 | 12.74 Comm | 0.039254 | 0.039254 | 0.039254 | 0.0 | 3.68 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.06 Other | | 0.09943 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15523 ave 15523 max 15523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15523 Ave neighs/atom = 133.819 Neighbor list builds = 170 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227428 -452.48697 -452.48697 242.22889 47.610221 205.06009 474.01637 -452.48697 0 1227500 -452.48822 -452.48822 11.615899 25.758505 4.2448495 4.8443419 -452.48822 0 1227600 -452.48825 -452.48825 -2.25935 -2.1592598 -5.9904511 1.3716608 -452.48825 0 1227700 -452.48825 -452.48825 2.0838172 2.7562485 -0.16696375 3.6621668 -452.48825 0 1227800 -452.48825 -452.48825 2.2140796 3.346643 0.81610116 2.4794946 -452.48825 0 1227898 -452.48825 -452.48825 0.022874361 0.087534195 0.036560936 -0.055472046 -452.48825 0 Loop time of 0.852899 on 1 procs for 470 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 = -452.486966955 -452.488254449 -452.488254449 Force two-norm initial, final = 0.568954 0.000143034 Force max component initial, final = 0.504454 9.31808e-05 Final line search alpha, max atom move = 1 9.31808e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63341 | 0.63341 | 0.63341 | 0.0 | 74.26 Neigh | 0.10317 | 0.10317 | 0.10317 | 0.0 | 12.10 Comm | 0.041065 | 0.041065 | 0.041065 | 0.0 | 4.81 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.06 Other | | 0.0747 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 144 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227898 -452.44607 -452.44607 173.93043 68.001571 110.49921 343.2905 -452.44607 0 1227900 -452.4461 -452.4461 -66.950011 -40.583611 -34.701124 -125.5653 -452.4461 0 1228000 -452.44663 -452.44663 -0.47048418 0.092591216 0.91324524 -2.417289 -452.44663 0 1228100 -452.44664 -452.44664 1.3365996 2.5825555 0.9867387 0.44050457 -452.44664 0 1228200 -452.44664 -452.44664 -0.022486938 -0.12232205 0.1399016 -0.085040367 -452.44664 0 1228300 -452.44664 -452.44664 -0.00065743066 0.002529957 0.0012803498 -0.0057825988 -452.44664 0 1228386 -452.44664 -452.44664 -0.00041413177 0.00066798363 -0.00057477783 -0.0013356011 -452.44664 0 Loop time of 0.848452 on 1 procs for 488 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 = -452.446067534 -452.446639308 -452.446639308 Force two-norm initial, final = 0.403156 1.88709e-06 Force max component initial, final = 0.365391 1.42149e-06 Final line search alpha, max atom move = 1 1.42149e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59792 | 0.59792 | 0.59792 | 0.0 | 70.47 Neigh | 0.15997 | 0.15997 | 0.15997 | 0.0 | 18.85 Comm | 0.030216 | 0.030216 | 0.030216 | 0.0 | 3.56 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.07 Other | | 0.05969 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 154 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228386 -452.41347 -452.41347 195.88069 233.94501 76.790251 276.9068 -452.41347 0 1228400 -452.41388 -452.41388 -21.619246 8.5606605 -65.28336 -8.1350377 -452.41388 0 1228500 -452.41396 -452.41396 -6.2627491 -1.3337748 -2.2686013 -15.185871 -452.41396 0 1228600 -452.41396 -452.41396 4.9384399 1.0094895 6.8193359 6.9864941 -452.41396 0 1228700 -452.41396 -452.41396 1.3638543 1.5371772 2.0524218 0.50196395 -452.41396 0 1228800 -452.41396 -452.41396 -0.1392433 -0.39415138 0.19308758 -0.21666609 -452.41396 0 1228900 -452.41396 -452.41396 -0.0016376401 -0.0014008436 -0.002475714 -0.0010363627 -452.41396 0 1229000 -452.41396 -452.41396 1.5305252e-06 -0.0001830558 -9.035543e-06 0.00019668292 -452.41396 0 1229014 -452.41396 -452.41396 -0.0001372191 -0.00018061219 -6.6697911e-05 -0.00016434721 -452.41396 0 Loop time of 0.659217 on 1 procs for 628 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.413467691 -452.41396409 -452.41396409 Force two-norm initial, final = 0.403358 2.74767e-07 Force max component initial, final = 0.294756 1.92254e-07 Final line search alpha, max atom move = 1 1.92254e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53321 | 0.53321 | 0.53321 | 0.0 | 80.88 Neigh | 0.04945 | 0.04945 | 0.04945 | 0.0 | 7.50 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 3.01 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.10 Other | | 0.05587 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 110 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 : 1229014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229014 -452.403 -452.403 86.848793 341.15786 -200.67626 120.06478 -452.403 0 1229100 -452.40316 -452.40316 -1.3678318 -1.2710357 -1.289388 -1.5430717 -452.40316 0 1229200 -452.40316 -452.40316 -0.4789647 -0.58416814 0.0042776889 -0.85700364 -452.40316 0 1229300 -452.40316 -452.40316 0.28012774 0.24265074 0.33543061 0.26230186 -452.40316 0 1229400 -452.40316 -452.40316 0.0017090751 -0.0043064665 -0.015166805 0.024600497 -452.40316 0 1229500 -452.40316 -452.40316 -0.00060517236 -0.011241902 0.014995533 -0.0055691479 -452.40316 0 1229600 -452.40316 -452.40316 0.0001658456 0.00038924694 4.7255691e-05 6.1034175e-05 -452.40316 0 1229700 -452.40316 -452.40316 -7.1771947e-06 3.2772835e-05 0.00017180204 -0.00022610646 -452.40316 0 1229800 -452.40316 -452.40316 4.2367634e-08 -4.7848834e-07 -7.3042229e-08 6.7863347e-07 -452.40316 0 1229900 -452.40316 -452.40316 3.9918794e-09 -6.371642e-10 6.2895076e-09 6.3232947e-09 -452.40316 0 1229960 -452.40316 -452.40316 9.5870202e-09 1.2592891e-08 1.3436988e-08 2.7311814e-09 -452.40316 0 Loop time of 1.1773 on 1 procs for 946 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 = -452.403001218 -452.4031645 -452.4031645 Force two-norm initial, final = 0.441616 2.09878e-11 Force max component initial, final = 0.363192 1.43097e-11 Final line search alpha, max atom move = 1 1.43097e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98334 | 0.98334 | 0.98334 | 0.0 | 83.52 Neigh | 0.032351 | 0.032351 | 0.032351 | 0.0 | 2.75 Comm | 0.041476 | 0.041476 | 0.041476 | 0.0 | 3.52 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.09 Other | | 0.119 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 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 : 1229960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229960 -452.40527 -452.40527 11.348972 -15.124562 63.764015 -14.592537 -452.40527 0 1230000 -452.40528 -452.40528 -5.3779587 -4.7491917 -5.2340482 -6.1506363 -452.40528 0 1230100 -452.40528 -452.40528 1.4528535 0.52115725 2.3691609 1.4682425 -452.40528 0 1230200 -452.40528 -452.40528 2.7600581 2.1148501 4.3101696 1.8551546 -452.40528 0 1230300 -452.40528 -452.40528 0.017469086 -0.25195162 0.43992382 -0.13556495 -452.40528 0 1230400 -452.40528 -452.40528 0.08660835 0.099154154 0.12513221 0.035538691 -452.40528 0 1230500 -452.40528 -452.40528 0.047721289 0.047278195 0.055040534 0.040845137 -452.40528 0 1230600 -452.40528 -452.40528 0.01374298 0.016288481 -0.0022319221 0.027172381 -452.40528 0 1230700 -452.40528 -452.40528 0.011034345 -0.014576455 0.022859773 0.024819718 -452.40528 0 1230800 -452.40528 -452.40528 -0.0082554347 -0.0070757498 -0.012131262 -0.0055592923 -452.40528 0 1230900 -452.40528 -452.40528 -0.0046722878 -0.0066544366 -0.0030062853 -0.0043561416 -452.40528 0 1231000 -452.40528 -452.40528 -0.00068146518 -0.00065740897 -0.0010329867 -0.00035399991 -452.40528 0 1231100 -452.40528 -452.40528 -1.8631384e-07 2.1849426e-06 5.1055855e-07 -3.2544427e-06 -452.40528 0 1231160 -452.40528 -452.40528 -6.6410037e-06 -6.2536683e-06 -6.9113113e-06 -6.7580313e-06 -452.40528 0 Loop time of 1.68594 on 1 procs for 1200 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 = -452.405265936 -452.405281947 -452.405281947 Force two-norm initial, final = 0.0728014 1.24174e-08 Force max component initial, final = 0.067886 7.35771e-09 Final line search alpha, max atom move = 1 7.35771e-09 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4089 | 1.4089 | 1.4089 | 0.0 | 83.57 Neigh | 0.03164 | 0.03164 | 0.03164 | 0.0 | 1.88 Comm | 0.063899 | 0.063899 | 0.063899 | 0.0 | 3.79 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.08 Other | | 0.18 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231160 -452.42999 -452.42999 -179.78357 -446.6658 135.80216 -228.48707 -452.42999 0 1231200 -452.43044 -452.43044 -7.3319391 -7.9881887 -7.8939728 -6.1136557 -452.43044 0 1231300 -452.43046 -452.43046 0.16286247 -0.79644663 -1.5501444 2.8351784 -452.43046 0 1231400 -452.43046 -452.43046 -0.54651294 -0.058626304 0.13049487 -1.7114074 -452.43046 0 1231500 -452.43047 -452.43047 -1.1877407 -0.25226022 -0.55738651 -2.7535754 -452.43047 0 1231600 -452.43047 -452.43047 -0.080312455 -0.048326039 -0.081205119 -0.11140621 -452.43047 0 1231640 -452.43047 -452.43047 -0.0086124879 -0.018420682 -0.019960477 0.012543695 -452.43047 0 Loop time of 0.700458 on 1 procs for 480 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 = -452.429994952 -452.430465365 -452.430465365 Force two-norm initial, final = 0.558216 5.50612e-05 Force max component initial, final = 0.475542 2.12425e-05 Final line search alpha, max atom move = 1 2.12425e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47265 | 0.47265 | 0.47265 | 0.0 | 67.48 Neigh | 0.10568 | 0.10568 | 0.10568 | 0.0 | 15.09 Comm | 0.034372 | 0.034372 | 0.034372 | 0.0 | 4.91 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.08 Other | | 0.08713 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 185 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231640 -452.46834 -452.46834 -212.11308 -116.10022 -192.35834 -327.88068 -452.46834 0 1231700 -452.46892 -452.46892 -8.8706041 -10.913556 -2.4840614 -13.214195 -452.46892 0 1231800 -452.46894 -452.46894 -0.39691348 -0.76828409 -1.5639474 1.1414911 -452.46894 0 1231900 -452.46895 -452.46895 -0.53002154 -0.63012478 -0.83791752 -0.12202232 -452.46895 0 1232000 -452.46895 -452.46895 -0.24693444 -1.041711 -0.19572074 0.4966284 -452.46895 0 1232100 -452.46895 -452.46895 0.027921681 0.052547739 0.022278101 0.0089392031 -452.46895 0 1232200 -452.46895 -452.46895 0.021584827 0.049923497 0.0053857346 0.0094452487 -452.46895 0 1232300 -452.46895 -452.46895 0.015033273 0.020304704 0.0034450731 0.021350041 -452.46895 0 1232400 -452.46895 -452.46895 0.00022528873 0.00012986544 0.0053454275 -0.0047994267 -452.46895 0 1232500 -452.46895 -452.46895 5.6556702e-06 2.4591476e-05 1.8325247e-05 -2.5949712e-05 -452.46895 0 1232600 -452.46895 -452.46895 -8.4120432e-06 -4.4668993e-06 -6.3012129e-06 -1.4468017e-05 -452.46895 0 1232632 -452.46895 -452.46895 -3.7867725e-05 -5.0382364e-05 -2.8442355e-05 -3.4778457e-05 -452.46895 0 Loop time of 1.1215 on 1 procs for 992 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 = -452.468339238 -452.468946793 -452.468946793 Force two-norm initial, final = 0.433653 7.19567e-08 Force max component initial, final = 0.349041 5.36256e-08 Final line search alpha, max atom move = 1 5.36256e-08 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90506 | 0.90506 | 0.90506 | 0.0 | 80.70 Neigh | 0.064566 | 0.064566 | 0.064566 | 0.0 | 5.76 Comm | 0.030173 | 0.030173 | 0.030173 | 0.0 | 2.69 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.09 Other | | 0.1204 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 122 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 : 1232632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232632 -452.5136 -452.5136 -85.959155 22.982088 42.202916 -323.06247 -452.5136 0 1232700 -452.51418 -452.51418 5.9922953 4.3831041 2.0190248 11.574757 -452.51418 0 1232800 -452.5142 -452.5142 5.7383802 6.4873757 6.3635285 4.3642366 -452.5142 0 1232900 -452.51421 -452.51421 1.5203227 -0.80160313 4.0430851 1.3194861 -452.51421 0 1233000 -452.51421 -452.51421 -0.070717499 -0.092814158 -0.14258982 0.023251483 -452.51421 0 1233100 -452.51421 -452.51421 0.08040595 0.074534587 0.12846579 0.038217473 -452.51421 0 1233200 -452.51421 -452.51421 0.015456354 0.032599228 0.011145842 0.0026239931 -452.51421 0 1233300 -452.51421 -452.51421 -0.052558879 -0.043642417 -0.070400723 -0.043633496 -452.51421 0 1233400 -452.51421 -452.51421 -0.0079742129 -0.016204324 0.003586942 -0.011305257 -452.51421 0 1233417 -452.51421 -452.51421 0.022523456 0.02942403 0.025036231 0.013110108 -452.51421 0 Loop time of 0.880434 on 1 procs for 785 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 = -452.51359827 -452.514206445 -452.514206445 Force two-norm initial, final = 0.359284 4.85175e-05 Force max component initial, final = 0.343869 3.13146e-05 Final line search alpha, max atom move = 1 3.13146e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68359 | 0.68359 | 0.68359 | 0.0 | 77.64 Neigh | 0.093606 | 0.093606 | 0.093606 | 0.0 | 10.63 Comm | 0.027948 | 0.027948 | 0.027948 | 0.0 | 3.17 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.10 Other | | 0.07419 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 204 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233417 -452.56714 -452.56714 -380.95164 -88.413772 -464.27668 -590.16446 -452.56714 0 1233500 -452.56919 -452.56919 -60.171921 -83.020218 -120.69651 23.200963 -452.56919 0 1233600 -452.56924 -452.56924 -1.9315663 -0.48232454 0.45059184 -5.7629663 -452.56924 0 1233700 -452.56925 -452.56925 -0.13226091 -0.29240254 -0.37560612 0.27122594 -452.56925 0 1233800 -452.56925 -452.56925 -0.077853391 -0.017230609 -0.00045136908 -0.2158782 -452.56925 0 1233900 -452.56925 -452.56925 -0.010990849 0.049372647 -0.059931647 -0.022413547 -452.56925 0 1234000 -452.56925 -452.56925 -0.0030876744 -6.85862e-05 -0.0055762002 -0.0036182367 -452.56925 0 1234100 -452.56925 -452.56925 -0.0015367412 -0.0019162248 -0.0017914414 -0.00090255726 -452.56925 0 1234200 -452.56925 -452.56925 -0.00010727677 -0.00014649387 -0.00020081597 2.547954e-05 -452.56925 0 1234300 -452.56925 -452.56925 -1.2201707e-07 -1.6881736e-06 7.9259369e-07 5.295287e-07 -452.56925 0 1234400 -452.56925 -452.56925 -3.1685982e-08 -1.0408908e-07 8.5442689e-08 -7.6411552e-08 -452.56925 0 1234500 -452.56925 -452.56925 3.1171185e-10 1.2495439e-09 1.9438095e-10 -5.0878928e-10 -452.56925 0 1234508 -452.56925 -452.56925 9.9307552e-09 1.4265044e-08 1.1399274e-08 4.1279477e-09 -452.56925 0 Loop time of 2.02811 on 1 procs for 1091 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 = -452.567140479 -452.569246605 -452.569246605 Force two-norm initial, final = 0.822444 1.99771e-11 Force max component initial, final = 0.628125 1.51757e-11 Final line search alpha, max atom move = 1 1.51757e-11 Iterations, force evaluations = 1091 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5324 | 1.5324 | 1.5324 | 0.0 | 75.56 Neigh | 0.27033 | 0.27033 | 0.27033 | 0.0 | 13.33 Comm | 0.062483 | 0.062483 | 0.062483 | 0.0 | 3.08 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.06 Other | | 0.1616 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 294 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234508 -452.63148 -452.63148 -318.02131 -52.519984 -286.93968 -614.60428 -452.63148 0 1234600 -452.63373 -452.63373 -43.993326 -31.514029 -24.164871 -76.301078 -452.63373 0 1234700 -452.63377 -452.63377 2.382041 1.3387151 0.20402488 5.6033829 -452.63377 0 1234800 -452.63378 -452.63378 -10.175641 -2.2454291 -14.007367 -14.274128 -452.63378 0 1234900 -452.63378 -452.63378 -0.33690798 -2.0623249 0.84634604 0.20525495 -452.63378 0 1235000 -452.63378 -452.63378 0.36217201 0.03088377 0.57072166 0.48491059 -452.63378 0 1235100 -452.63378 -452.63378 -0.07424624 -0.090160426 -0.073693098 -0.058885197 -452.63378 0 1235200 -452.63378 -452.63378 -0.048025801 -0.074072812 -0.039567989 -0.030436602 -452.63378 0 1235300 -452.63378 -452.63378 -0.011953499 -0.0325587 0.0076501687 -0.010951966 -452.63378 0 1235394 -452.63378 -452.63378 -0.015496989 -0.0097916878 -0.022005652 -0.014693628 -452.63378 0 Loop time of 1.11685 on 1 procs for 886 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 = -452.631478752 -452.63377722 -452.63377722 Force two-norm initial, final = 0.746074 3.12221e-05 Force max component initial, final = 0.653981 2.34137e-05 Final line search alpha, max atom move = 1 2.34137e-05 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79957 | 0.79957 | 0.79957 | 0.0 | 71.59 Neigh | 0.16413 | 0.16413 | 0.16413 | 0.0 | 14.70 Comm | 0.070736 | 0.070736 | 0.070736 | 0.0 | 6.33 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.07 Other | | 0.08144 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 199 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235394 -452.69993 -452.69993 -160.67012 50.174683 -217.52383 -314.66121 -452.69993 0 1235400 -452.70067 -452.70067 162.1527 74.81243 -86.808663 498.45433 -452.70067 0 1235500 -452.70252 -452.70252 17.155377 -7.2919545 39.584077 19.17401 -452.70252 0 1235600 -452.70255 -452.70255 6.4147379 7.3360595 -0.75610544 12.66426 -452.70255 0 1235700 -452.70258 -452.70258 -0.22481511 -3.2631908 -3.8846455 6.473391 -452.70258 0 1235800 -452.7026 -452.7026 5.8681145 5.9878607 5.2212618 6.395221 -452.7026 0 1235900 -452.70261 -452.70261 1.6286888 3.2697949 -0.2609221 1.8771934 -452.70261 0 1236000 -452.70261 -452.70261 0.49485773 -0.066494662 0.28917303 1.2618948 -452.70261 0 1236100 -452.70261 -452.70261 3.9071198 5.693226 3.9997772 2.0283562 -452.70261 0 1236200 -452.70261 -452.70261 0.004729942 0.0021166282 0.0081739554 0.0038992425 -452.70261 0 1236300 -452.70261 -452.70261 -0.043293559 -0.057033706 -0.036549316 -0.036297656 -452.70261 0 1236400 -452.70261 -452.70261 -0.0023489485 -0.00015075325 -0.0033864628 -0.0035096295 -452.70261 0 1236500 -452.70261 -452.70261 0.00035560595 0.0011898106 -0.001435191 0.0013121982 -452.70261 0 1236600 -452.70261 -452.70261 3.3641992e-05 -0.00022395484 0.00029622502 2.8655803e-05 -452.70261 0 1236700 -452.70261 -452.70261 0.00016205298 0.00016288431 8.425253e-05 0.00023902212 -452.70261 0 1236800 -452.70261 -452.70261 8.8402804e-09 -1.812988e-05 1.7859749e-05 2.9665176e-07 -452.70261 0 1236900 -452.70261 -452.70261 1.7259158e-06 4.4265025e-06 1.3146097e-06 -5.6336462e-07 -452.70261 0 1237000 -452.70261 -452.70261 6.4767032e-09 -1.0731824e-07 7.5511415e-08 5.1236933e-08 -452.70261 0 1237100 -452.70261 -452.70261 7.9324973e-09 1.7557812e-08 -1.7275537e-09 7.9672332e-09 -452.70261 0 1237105 -452.70261 -452.70261 -3.3226559e-09 -3.7405269e-09 -3.8304868e-09 -2.3969541e-09 -452.70261 0 Loop time of 2.96035 on 1 procs for 1711 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 = -452.699933956 -452.702609369 -452.702609369 Force two-norm initial, final = 0.447557 8.43398e-12 Force max component initial, final = 0.334753 4.07441e-12 Final line search alpha, max atom move = 1 4.07441e-12 Iterations, force evaluations = 1711 3443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1808 | 2.1808 | 2.1808 | 0.0 | 73.67 Neigh | 0.32027 | 0.32027 | 0.32027 | 0.0 | 10.82 Comm | 0.11636 | 0.11636 | 0.11636 | 0.0 | 3.93 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0016849 | 0.0016849 | 0.0016849 | 0.0 | 0.06 Other | | 0.341 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 348 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237105 -452.77856 -452.77856 -609.00257 -179.40003 -150.23478 -1497.3729 -452.77856 0 1237200 -452.78862 -452.78862 196.27555 -21.616782 217.09939 393.34405 -452.78862 0 1237300 -452.78941 -452.78941 -61.719277 -28.342823 -31.881491 -124.93352 -452.78941 0 1237400 -452.78947 -452.78947 -19.219977 -17.79425 -20.944558 -18.921122 -452.78947 0 1237500 -452.7895 -452.7895 -0.85616428 -1.4743071 -1.8407486 0.74656285 -452.7895 0 1237600 -452.7895 -452.7895 3.7353138 0.6910251 7.9872896 2.5276267 -452.7895 0 1237700 -452.7895 -452.7895 2.4662237 2.3307967 2.7877492 2.2801251 -452.7895 0 1237800 -452.7895 -452.7895 -2.18044 -2.6678791 -1.7260191 -2.147422 -452.7895 0 1237900 -452.7895 -452.7895 -0.015100839 0.14440925 0.033947901 -0.22365966 -452.7895 0 1238000 -452.7895 -452.7895 -0.013769646 0.001139811 0.0011388866 -0.043587637 -452.7895 0 1238100 -452.7895 -452.7895 -0.032868393 -0.048334603 -0.046985768 -0.0032848078 -452.7895 0 1238200 -452.7895 -452.7895 0.047194294 0.04972011 -0.000895129 0.092757902 -452.7895 0 1238300 -452.7895 -452.7895 0.007924477 0.0072691419 0.019096658 -0.0025923683 -452.7895 0 1238317 -452.7895 -452.7895 -0.0016940484 -0.00014394967 -0.0018032609 -0.0031349346 -452.7895 0 Loop time of 2.39589 on 1 procs for 1212 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 = -452.778561682 -452.789504945 -452.789504945 Force two-norm initial, final = 1.63673 5.78108e-06 Force max component initial, final = 1.59265 3.33633e-06 Final line search alpha, max atom move = 1 3.33633e-06 Iterations, force evaluations = 1212 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6816 | 1.6816 | 1.6816 | 0.0 | 70.19 Neigh | 0.45004 | 0.45004 | 0.45004 | 0.0 | 18.78 Comm | 0.088636 | 0.088636 | 0.088636 | 0.0 | 3.70 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.05 Other | | 0.1741 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 454 Dangerous builds = 348 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238317 -452.8828 -452.8828 -595.69994 -397.97528 -324.1234 -1065.0011 -452.8828 0 1238400 -452.88951 -452.88951 -16.251254 -11.874843 -10.811164 -26.067756 -452.88951 0 1238500 -452.88966 -452.88966 75.374306 83.281569 84.558453 58.282896 -452.88966 0 1238600 -452.88974 -452.88974 3.9409821 -3.1638746 -1.9002433 16.887064 -452.88974 0 1238700 -452.88979 -452.88979 5.6305534 13.595777 1.671853 1.6240301 -452.88979 0 1238800 -452.88979 -452.88979 0.36364567 0.43152642 0.52697114 0.13243945 -452.88979 0 1238900 -452.88979 -452.88979 0.36935757 0.77037573 0.096561523 0.24113546 -452.88979 0 1239000 -452.88979 -452.88979 -0.077966259 -0.05921816 -0.14239322 -0.032287402 -452.88979 0 1239100 -452.88979 -452.88979 -0.048890198 -0.037162608 -0.054783988 -0.054723998 -452.88979 0 1239200 -452.88979 -452.88979 0.0054539793 0.0011033523 0.004148095 0.011110491 -452.88979 0 1239300 -452.88979 -452.88979 -0.0031431466 -0.003553632 -0.0050506188 -0.00082518904 -452.88979 0 1239400 -452.88979 -452.88979 -0.00015646259 -0.0031529558 -0.0067945634 0.0094781315 -452.88979 0 1239463 -452.88979 -452.88979 -5.1525328e-05 -0.0027258115 0.0012930046 0.0012782309 -452.88979 0 Loop time of 2.45426 on 1 procs for 1146 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 = -452.882802818 -452.889793649 -452.889793649 Force two-norm initial, final = 1.29223 3.55291e-06 Force max component initial, final = 1.13222 2.89651e-06 Final line search alpha, max atom move = 1 2.89651e-06 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7114 | 1.7114 | 1.7114 | 0.0 | 69.73 Neigh | 0.38604 | 0.38604 | 0.38604 | 0.0 | 15.73 Comm | 0.16586 | 0.16586 | 0.16586 | 0.0 | 6.76 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.05 Other | | 0.1894 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 409 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239463 -452.99017 -452.99017 -338.86865 -46.716152 -166.82806 -803.06175 -452.99017 0 1239500 -452.9949 -452.9949 -239.43539 -200.5876 -277.83204 -239.88653 -452.9949 0 1239600 -452.99528 -452.99528 0.95986935 -1.5474918 -4.081675 8.5087748 -452.99528 0 1239700 -452.99537 -452.99537 9.3669468 6.4518749 18.866088 2.7828774 -452.99537 0 1239800 -452.99537 -452.99537 0.60629448 0.74138696 0.84081707 0.2366794 -452.99537 0 1239900 -452.99538 -452.99538 -0.73633716 0.014345181 0.18052155 -2.4038782 -452.99538 0 1240000 -452.99538 -452.99538 -0.18539343 -0.13378607 -0.12479744 -0.29759678 -452.99538 0 1240100 -452.99538 -452.99538 0.035863305 0.081684126 0.0091248203 0.016780969 -452.99538 0 1240200 -452.99538 -452.99538 -0.01913255 -0.020466109 -0.026016625 -0.010914917 -452.99538 0 1240300 -452.99538 -452.99538 -0.022983595 -0.039944003 0.0039271591 -0.032933943 -452.99538 0 1240400 -452.99538 -452.99538 -0.023207178 -0.026364229 -0.042391842 -0.00086546443 -452.99538 0 1240500 -452.99538 -452.99538 -0.014683166 0.0021727572 -0.014417183 -0.031805071 -452.99538 0 1240600 -452.99538 -452.99538 -0.0046158215 -0.0055642971 -0.0027240308 -0.0055591364 -452.99538 0 1240617 -452.99538 -452.99538 0.00023242399 0.00029444758 6.5500569e-05 0.00033732383 -452.99538 0 Loop time of 1.84271 on 1 procs for 1154 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 = -452.990166354 -452.995376246 -452.995376246 Force two-norm initial, final = 0.911997 8.59057e-07 Force max component initial, final = 0.853424 3.58562e-07 Final line search alpha, max atom move = 1 3.58562e-07 Iterations, force evaluations = 1154 2345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4796 | 1.4796 | 1.4796 | 0.0 | 80.30 Neigh | 0.13565 | 0.13565 | 0.13565 | 0.0 | 7.36 Comm | 0.053563 | 0.053563 | 0.053563 | 0.0 | 2.91 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.06 Other | | 0.1725 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 286 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240617 -453.09809 -453.09809 -500.4993 -384.64105 -371.0593 -745.79755 -453.09809 0 1240700 -453.10378 -453.10378 -31.477684 -26.02112 -16.939912 -51.472021 -453.10378 0 1240800 -453.10391 -453.10391 2.4647818 3.4546755 3.4888619 0.45080783 -453.10391 0 1240900 -453.10394 -453.10394 -0.96998772 -0.72753741 -0.67057657 -1.5118492 -453.10394 0 1241000 -453.10394 -453.10394 -1.1059253 -0.58492837 -2.7014462 -0.031401247 -453.10394 0 1241100 -453.10394 -453.10394 10.00584 8.4385256 6.4668338 15.112161 -453.10394 0 1241200 -453.10394 -453.10394 0.04109977 0.0045649477 0.034790164 0.083944198 -453.10394 0 1241300 -453.10394 -453.10394 -0.011684035 -0.028689778 0.023774083 -0.030136411 -453.10394 0 1241400 -453.10394 -453.10394 0.0064273211 0.018305527 0.0018410792 -0.00086464257 -453.10394 0 1241500 -453.10394 -453.10394 0.00056326783 0.00082585101 0.00036116107 0.00050279141 -453.10394 0 1241600 -453.10394 -453.10394 2.0128597e-05 3.6991218e-05 -5.7565578e-06 2.9151132e-05 -453.10394 0 1241700 -453.10394 -453.10394 -1.6472802e-07 2.3582674e-05 -2.2564477e-05 -1.5123813e-06 -453.10394 0 1241800 -453.10394 -453.10394 -1.1286777e-07 -4.2722855e-07 -4.058907e-07 4.9451595e-07 -453.10394 0 1241900 -453.10394 -453.10394 -3.9209088e-09 -2.5520171e-09 -2.538209e-09 -6.6725005e-09 -453.10394 0 1241913 -453.10394 -453.10394 4.2345339e-09 1.2549005e-08 6.494403e-09 -6.3398058e-09 -453.10394 0 Loop time of 1.9475 on 1 procs for 1296 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 = -453.098093661 -453.103937632 -453.103937632 Force two-norm initial, final = 1.0182 1.654e-11 Force max component initial, final = 0.792358 1.33269e-11 Final line search alpha, max atom move = 1 1.33269e-11 Iterations, force evaluations = 1296 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5301 | 1.5301 | 1.5301 | 0.0 | 78.57 Neigh | 0.18171 | 0.18171 | 0.18171 | 0.0 | 9.33 Comm | 0.073192 | 0.073192 | 0.073192 | 0.0 | 3.76 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.07 Other | | 0.1608 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 255 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241913 -453.20344 -453.20344 -156.95335 -30.121035 -161.73342 -279.00561 -453.20344 0 1242000 -453.20623 -453.20623 -62.194858 -47.532847 -81.455206 -57.596519 -453.20623 0 1242100 -453.20632 -453.20632 -2.4467949 0.94667203 -5.6681265 -2.6189303 -453.20632 0 1242200 -453.20632 -453.20632 -1.2520927 -2.4807683 -2.2279957 0.95248595 -453.20632 0 1242300 -453.20633 -453.20633 -0.93295929 -1.9658271 -0.036232662 -0.79681809 -453.20633 0 1242400 -453.20633 -453.20633 -1.5548292 -0.50287148 0.1284184 -4.2900346 -453.20633 0 1242500 -453.20633 -453.20633 -0.062686419 0.0022653373 -0.51970178 0.32937718 -453.20633 0 1242600 -453.20633 -453.20633 -0.070792961 -0.12475797 -0.049134245 -0.03848667 -453.20633 0 1242695 -453.20633 -453.20633 -0.0033899813 -0.0048742921 0.0005807611 -0.0058764129 -453.20633 0 Loop time of 1.58034 on 1 procs for 782 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 = -453.203444164 -453.206327324 -453.206327324 Force two-norm initial, final = 0.411113 1.18744e-05 Force max component initial, final = 0.296327 6.242e-06 Final line search alpha, max atom move = 1 6.242e-06 Iterations, force evaluations = 782 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2285 | 1.2285 | 1.2285 | 0.0 | 77.74 Neigh | 0.17511 | 0.17511 | 0.17511 | 0.0 | 11.08 Comm | 0.057494 | 0.057494 | 0.057494 | 0.0 | 3.64 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.06 Other | | 0.1182 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 253 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242695 -453.29445 -453.29445 -98.428114 -36.547915 -71.40207 -187.33436 -453.29445 0 1242700 -453.29596 -453.29596 489.54213 456.21253 608.68243 403.73142 -453.29596 0 1242800 -453.29641 -453.29641 -9.1280742 -13.787989 -9.7689383 -3.8272952 -453.29641 0 1242900 -453.29643 -453.29643 0.82438064 -2.983088 -6.1040705 11.5603 -453.29643 0 1243000 -453.29644 -453.29644 -6.1944108 -1.8626714 -5.1304046 -11.590156 -453.29644 0 1243100 -453.29644 -453.29644 2.7975814 2.4707073 1.7410379 4.1809991 -453.29644 0 1243200 -453.29644 -453.29644 -1.5707779 -1.1519067 -1.3842561 -2.176171 -453.29644 0 1243300 -453.29644 -453.29644 -0.62539013 -0.60425317 0.32352288 -1.5954401 -453.29644 0 1243400 -453.29644 -453.29644 -0.12748911 -0.01490834 -0.29784697 -0.069712018 -453.29644 0 1243500 -453.29644 -453.29644 0.017890402 -0.016723008 0.036122244 0.034271969 -453.29644 0 1243600 -453.29644 -453.29644 0.002005288 -0.0034319316 0.0071251793 0.0023226164 -453.29644 0 1243700 -453.29644 -453.29644 0.0010984752 0.0028747591 -0.00022883163 0.00064949807 -453.29644 0 1243800 -453.29644 -453.29644 1.334155e-06 1.6805833e-06 1.0714629e-05 -8.3927475e-06 -453.29644 0 Loop time of 2.06626 on 1 procs for 1105 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 = -453.294448063 -453.296442774 -453.296442774 Force two-norm initial, final = 0.288862 5.52218e-08 Force max component initial, final = 0.198935 1.23916e-08 Final line search alpha, max atom move = 1 1.23916e-08 Iterations, force evaluations = 1105 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5755 | 1.5755 | 1.5755 | 0.0 | 76.25 Neigh | 0.24331 | 0.24331 | 0.24331 | 0.0 | 11.78 Comm | 0.064265 | 0.064265 | 0.064265 | 0.0 | 3.11 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.06 Other | | 0.1817 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 242 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243800 -453.3623 -453.3623 -388.18379 -365.08652 0.037014002 -799.50185 -453.3623 0 1243900 -453.36538 -453.36538 -13.993293 18.63617 22.54831 -83.164359 -453.36538 0 1244000 -453.36543 -453.36543 2.2633654 6.5036328 -2.911236 3.1976996 -453.36543 0 1244100 -453.36544 -453.36544 -0.49183527 0.86151692 1.7719322 -4.108955 -453.36544 0 1244200 -453.36544 -453.36544 0.75404632 -0.43058804 -0.75055468 3.4432817 -453.36544 0 1244300 -453.36544 -453.36544 -0.33688442 -0.052108185 -0.62659213 -0.33195294 -453.36544 0 1244400 -453.36544 -453.36544 -0.14411665 0.35057768 -0.35571981 -0.42720783 -453.36544 0 1244500 -453.36544 -453.36544 -0.012646647 -0.0063843565 -0.02132056 -0.010235025 -453.36544 0 1244600 -453.36544 -453.36544 0.000650159 -0.00061987174 -0.00019469448 0.0027650432 -453.36544 0 1244700 -453.36544 -453.36544 0.00054733652 0.00083712769 0.00033643594 0.00046844592 -453.36544 0 1244800 -453.36544 -453.36544 0.0001956041 0.00012154623 0.00011700658 0.0003482595 -453.36544 0 1244888 -453.36544 -453.36544 -0.00012421932 -0.00031173856 -0.00038920317 0.00032828377 -453.36544 0 Loop time of 1.98224 on 1 procs for 1088 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 = -453.362296261 -453.365441711 -453.365441711 Force two-norm initial, final = 0.953948 6.36644e-07 Force max component initial, final = 0.848958 4.13092e-07 Final line search alpha, max atom move = 1 4.13092e-07 Iterations, force evaluations = 1088 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.485 | 1.485 | 1.485 | 0.0 | 74.92 Neigh | 0.25153 | 0.25153 | 0.25153 | 0.0 | 12.69 Comm | 0.05872 | 0.05872 | 0.05872 | 0.0 | 2.96 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.016911 | 0.016911 | 0.016911 | 0.0 | 0.85 Other | | 0.1698 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15532 ave 15532 max 15532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15532 Ave neighs/atom = 133.897 Neighbor list builds = 277 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244888 -453.40704 -453.40704 -232.17039 -322.73608 78.710523 -452.48561 -453.40704 0 1244900 -453.40757 -453.40757 -34.565082 36.864385 120.00143 -260.56106 -453.40757 0 1245000 -453.40819 -453.40819 1.5945839 -1.3747518 6.2167688 -0.058265346 -453.40819 0 1245100 -453.40822 -453.40822 1.2253642 2.5043182 2.5125576 -1.3407833 -453.40822 0 1245200 -453.40822 -453.40822 -0.025999916 1.1654006 -0.96831538 -0.275085 -453.40822 0 1245300 -453.40822 -453.40822 0.73366067 0.29469129 0.85380458 1.0524861 -453.40822 0 1245400 -453.40822 -453.40822 0.012729076 0.023728205 0.0052239225 0.0092351004 -453.40822 0 1245500 -453.40822 -453.40822 -0.0028257051 -0.0065865029 0.00075212062 -0.0026427329 -453.40822 0 1245546 -453.40822 -453.40822 -0.0027739488 -0.00075396628 -0.0053138303 -0.0022540499 -453.40822 0 Loop time of 0.657885 on 1 procs for 658 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 = -453.407040376 -453.408221084 -453.408221084 Force two-norm initial, final = 0.609167 7.9059e-06 Force max component initial, final = 0.480385 5.63939e-06 Final line search alpha, max atom move = 1 5.63939e-06 Iterations, force evaluations = 658 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.481 | 0.481 | 0.481 | 0.0 | 73.11 Neigh | 0.093493 | 0.093493 | 0.093493 | 0.0 | 14.21 Comm | 0.024569 | 0.024569 | 0.024569 | 0.0 | 3.73 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.11 Other | | 0.05797 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 223 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245546 -453.42594 -453.42594 -115.45921 -287.88477 153.27355 -211.76641 -453.42594 0 1245600 -453.42623 -453.42623 41.360396 56.026117 58.205584 9.849488 -453.42623 0 1245700 -453.42625 -453.42625 -2.3950805 -4.4452559 -4.9656567 2.2256711 -453.42625 0 1245800 -453.42625 -453.42625 0.41852567 0.19560993 0.35482613 0.70514093 -453.42625 0 1245900 -453.42625 -453.42625 -0.27511346 -0.15258658 -0.29160711 -0.38114671 -453.42625 0 1246000 -453.42625 -453.42625 -0.0171807 0.024896 -0.11464481 0.038206712 -453.42625 0 1246100 -453.42625 -453.42625 0.019615104 0.013540045 0.034240618 0.01106465 -453.42625 0 1246200 -453.42625 -453.42625 0.030760332 0.032235801 0.027700987 0.032344207 -453.42625 0 1246234 -453.42625 -453.42625 0.016271512 0.012860113 0.0076250831 0.02832934 -453.42625 0 Loop time of 1.27835 on 1 procs for 688 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 = -453.425942003 -453.426248319 -453.426248319 Force two-norm initial, final = 0.417065 5.12782e-05 Force max component initial, final = 0.305601 3.00742e-05 Final line search alpha, max atom move = 1 3.00742e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 82.79 Neigh | 0.11939 | 0.11939 | 0.11939 | 0.0 | 9.34 Comm | 0.022117 | 0.022117 | 0.022117 | 0.0 | 1.73 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.06 Other | | 0.07761 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 157 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246234 -453.4224 -453.4224 6.5597281 -219.21517 215.54481 23.349543 -453.4224 0 1246300 -453.42246 -453.42246 -2.5481137 -2.3343739 -2.9888157 -2.3211515 -453.42246 0 1246400 -453.42246 -453.42246 -3.079281 -2.2422158 -3.7868958 -3.2087313 -453.42246 0 1246500 -453.42246 -453.42246 -0.098050531 -0.15388895 -0.084904738 -0.055357909 -453.42246 0 1246600 -453.42246 -453.42246 0.052546303 0.089638328 0.042011006 0.025989576 -453.42246 0 1246647 -453.42246 -453.42246 -0.024388406 -0.085048825 0.013151669 -0.0012680631 -453.42246 0 Loop time of 0.812646 on 1 procs for 413 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 = -453.4223963 -453.422462208 -453.422462208 Force two-norm initial, final = 0.327523 9.29839e-05 Force max component initial, final = 0.232693 9.03003e-05 Final line search alpha, max atom move = 1 9.03003e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69467 | 0.69467 | 0.69467 | 0.0 | 85.48 Neigh | 0.015755 | 0.015755 | 0.015755 | 0.0 | 1.94 Comm | 0.029256 | 0.029256 | 0.029256 | 0.0 | 3.60 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.07 Other | | 0.07234 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246647 -453.40133 -453.40133 118.16153 -132.62018 259.03261 228.07216 -453.40133 0 1246700 -453.40164 -453.40164 -6.1541224 6.6158739 9.6685669 -34.746808 -453.40164 0 1246800 -453.40166 -453.40166 -2.6636579 -1.3123632 -2.4832246 -4.1953859 -453.40166 0 1246900 -453.40166 -453.40166 -1.2315057 -0.96987869 -1.0667674 -1.6578709 -453.40166 0 1247000 -453.40166 -453.40166 -0.056910287 -0.002708642 -0.060724297 -0.10729792 -453.40166 0 1247100 -453.40166 -453.40166 0.034583003 -0.055286693 0.054259478 0.10477622 -453.40166 0 1247200 -453.40166 -453.40166 0.13713538 0.0018987419 0.17464034 0.23486705 -453.40166 0 1247300 -453.40166 -453.40166 0.074237428 0.12742132 0.046346804 0.048944155 -453.40166 0 1247400 -453.40166 -453.40166 0.055036935 0.036453771 0.081973802 0.046683232 -453.40166 0 1247500 -453.40166 -453.40166 0.011602073 0.020264715 0.0039213921 0.010620111 -453.40166 0 1247600 -453.40166 -453.40166 0.031482646 0.03281642 0.055278368 0.0063531499 -453.40166 0 1247700 -453.40166 -453.40166 0.005906991 0.0012210306 0.0045987688 0.011901174 -453.40166 0 1247800 -453.40166 -453.40166 -7.2018548e-07 -3.3343981e-07 3.0041169e-05 -3.1868286e-05 -453.40166 0 1247900 -453.40166 -453.40166 5.7437166e-09 6.4921759e-08 -4.8192871e-08 5.0226203e-10 -453.40166 0 1247940 -453.40166 -453.40166 6.006999e-09 3.3629073e-08 5.4184812e-08 -6.9792888e-08 -453.40166 0 Loop time of 2.46388 on 1 procs for 1293 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 = -453.401332794 -453.401661689 -453.401661689 Force two-norm initial, final = 0.397782 2.52831e-10 Force max component initial, final = 0.27496 9.07554e-11 Final line search alpha, max atom move = 1 9.07554e-11 Iterations, force evaluations = 1293 2593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9265 | 1.9265 | 1.9265 | 0.0 | 78.19 Neigh | 0.17441 | 0.17441 | 0.17441 | 0.0 | 7.08 Comm | 0.070295 | 0.070295 | 0.070295 | 0.0 | 2.85 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0014975 | 0.0014975 | 0.0014975 | 0.0 | 0.06 Other | | 0.2909 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 188 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247940 -453.36854 -453.36854 274.41131 -32.053078 326.91914 528.36788 -453.36854 0 1248000 -453.36927 -453.36927 -27.738386 -38.099287 -41.669719 -3.4461528 -453.36927 0 1248100 -453.36933 -453.36933 -0.41806107 0.18652152 1.7151654 -3.1558701 -453.36933 0 1248200 -453.36933 -453.36933 -1.8539179 -1.7621842 -1.8764218 -1.9231477 -453.36933 0 1248300 -453.36933 -453.36933 -0.0020812186 -0.052961596 0.029706239 0.017011702 -453.36933 0 1248400 -453.36933 -453.36933 -0.085037989 -0.030063149 -0.11445724 -0.11059358 -453.36933 0 1248500 -453.36933 -453.36933 -0.0010474528 -0.0010033788 -0.0010841955 -0.0010547841 -453.36933 0 1248530 -453.36933 -453.36933 -2.7981989e-05 -3.3836407e-05 -4.4803246e-05 -5.3063149e-06 -453.36933 0 Loop time of 1.05643 on 1 procs for 590 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 = -453.368537318 -453.369331873 -453.369331873 Force two-norm initial, final = 0.671421 1.10273e-07 Force max component initial, final = 0.560887 4.75602e-08 Final line search alpha, max atom move = 1 4.75602e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78127 | 0.78127 | 0.78127 | 0.0 | 73.95 Neigh | 0.11347 | 0.11347 | 0.11347 | 0.0 | 10.74 Comm | 0.061496 | 0.061496 | 0.061496 | 0.0 | 5.82 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.05 Other | | 0.09952 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 180 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248530 -453.32838 -453.32838 330.77797 41.322378 323.63333 627.37819 -453.32838 0 1248600 -453.33036 -453.33036 -5.8729339 7.2894138 1.2645067 -26.172722 -453.33036 0 1248700 -453.33042 -453.33042 1.5624783 -1.0940538 -0.11534151 5.8968302 -453.33042 0 1248800 -453.33044 -453.33044 3.271802 -0.69433682 -0.15770832 10.667451 -453.33044 0 1248900 -453.33044 -453.33044 -2.6229971 -0.84927855 -1.1745242 -5.8451885 -453.33044 0 1249000 -453.33044 -453.33044 -2.0048199 -2.1985975 -2.1822861 -1.6335761 -453.33044 0 1249100 -453.33044 -453.33044 -0.16173999 -0.16697804 0.0097839305 -0.32802587 -453.33044 0 1249200 -453.33044 -453.33044 0.017866539 0.0065769912 0.020341946 0.026680679 -453.33044 0 1249300 -453.33044 -453.33044 5.8133613e-07 1.9540019e-06 1.7574896e-06 -1.9674831e-06 -453.33044 0 1249311 -453.33044 -453.33044 -2.5573552e-08 2.7314102e-07 1.9291847e-09 -3.5179086e-07 -453.33044 0 Loop time of 1.5817 on 1 procs for 781 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 = -453.328379007 -453.330444523 -453.330444523 Force two-norm initial, final = 0.764354 3.96117e-09 Force max component initial, final = 0.666055 1.5854e-09 Final line search alpha, max atom move = 1 1.5854e-09 Iterations, force evaluations = 781 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1453 | 1.1453 | 1.1453 | 0.0 | 72.41 Neigh | 0.24938 | 0.24938 | 0.24938 | 0.0 | 15.77 Comm | 0.061774 | 0.061774 | 0.061774 | 0.0 | 3.91 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.05 Other | | 0.1242 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 338 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249311 -453.287 -453.287 242.54605 87.365773 217.8274 422.44497 -453.287 0 1249400 -453.28826 -453.28826 64.282844 70.204465 72.08709 50.556977 -453.28826 0 1249500 -453.28831 -453.28831 -7.8121331 -8.6530034 -6.7206008 -8.0627952 -453.28831 0 1249600 -453.28833 -453.28833 3.6740215 4.6091119 4.7093777 1.7035748 -453.28833 0 1249700 -453.28833 -453.28833 3.1272184 3.4434607 3.7634756 2.174719 -453.28833 0 1249800 -453.28833 -453.28833 0.50848783 2.6550688 3.1590238 -4.288629 -453.28833 0 1249900 -453.28834 -453.28834 -0.32547248 -0.063442551 -0.60042381 -0.31255109 -453.28834 0 1250000 -453.28834 -453.28834 -0.44847382 -0.7366759 -0.038424013 -0.57032153 -453.28834 0 1250100 -453.28834 -453.28834 -0.030461122 -0.034555851 -0.031454223 -0.025373293 -453.28834 0 1250140 -453.28834 -453.28834 -0.012032726 0.0087330698 -0.012428395 -0.032402853 -453.28834 0 Loop time of 1.67526 on 1 procs for 829 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 = -453.287003846 -453.288337083 -453.288337083 Force two-norm initial, final = 0.528356 4.77769e-05 Force max component initial, final = 0.448557 3.44003e-05 Final line search alpha, max atom move = 1 3.44003e-05 Iterations, force evaluations = 829 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1559 | 1.1559 | 1.1559 | 0.0 | 69.00 Neigh | 0.33036 | 0.33036 | 0.33036 | 0.0 | 19.72 Comm | 0.047223 | 0.047223 | 0.047223 | 0.0 | 2.82 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.05 Other | | 0.1407 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 320 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250140 -453.247 -453.247 173.72186 251.85134 101.75718 167.55704 -453.247 0 1250200 -453.24778 -453.24778 -6.7233527 -2.6579978 -13.944013 -3.5680477 -453.24778 0 1250300 -453.2478 -453.2478 1.7962328 2.8687103 2.0389952 0.48099283 -453.2478 0 1250400 -453.2478 -453.2478 -1.3411348 -1.3625463 -1.3554413 -1.3054169 -453.2478 0 1250500 -453.24781 -453.24781 0.56141228 1.8880562 -0.20967483 0.0058554496 -453.24781 0 1250600 -453.24781 -453.24781 -0.088734459 -0.082497346 -0.09369026 -0.090015773 -453.24781 0 1250700 -453.24781 -453.24781 -0.0192372 -0.042592644 -0.01272172 -0.0023972358 -453.24781 0 1250800 -453.24781 -453.24781 -3.869834e-05 -0.00023518041 0.00046169051 -0.00034260512 -453.24781 0 1250813 -453.24781 -453.24781 0.00032983942 0.00031104843 0.00028765038 0.00039081947 -453.24781 0 Loop time of 0.926216 on 1 procs for 673 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 = -453.246995938 -453.247805978 -453.247805978 Force two-norm initial, final = 0.356014 6.59926e-07 Force max component initial, final = 0.267466 4.1507e-07 Final line search alpha, max atom move = 1 4.1507e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72592 | 0.72592 | 0.72592 | 0.0 | 78.37 Neigh | 0.10217 | 0.10217 | 0.10217 | 0.0 | 11.03 Comm | 0.037569 | 0.037569 | 0.037569 | 0.0 | 4.06 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.07 Other | | 0.05974 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250813 -453.21808 -453.21808 586.42501 804.6514 257.62689 696.99674 -453.21808 0 1250900 -453.21992 -453.21992 22.451821 59.162517 11.581875 -3.3889296 -453.21992 0 1251000 -453.21997 -453.21997 -0.1412719 0.62817141 0.80502195 -1.8570091 -453.21997 0 1251100 -453.21998 -453.21998 -0.70645804 -0.41351794 -1.8590528 0.15319668 -453.21998 0 1251200 -453.21998 -453.21998 0.80394891 0.37584741 1.8060823 0.22991705 -453.21998 0 1251300 -453.21998 -453.21998 0.36587143 -1.3674182 0.73260487 1.7324276 -453.21998 0 1251400 -453.21998 -453.21998 -0.30262693 -0.20585173 -0.18152383 -0.52050524 -453.21998 0 1251500 -453.21998 -453.21998 0.065084962 0.078494175 0.034656284 0.082104426 -453.21998 0 1251600 -453.21998 -453.21998 1.8810935e-06 1.6330613e-06 1.491292e-06 2.5189273e-06 -453.21998 0 1251700 -453.21998 -453.21998 -6.4263581e-08 1.5299215e-08 -1.3435946e-07 -7.3730495e-08 -453.21998 0 1251800 -453.21998 -453.21998 -6.4716474e-09 1.0344706e-08 -8.1177621e-09 -2.1641887e-08 -453.21998 0 1251900 -453.21998 -453.21998 6.7455754e-09 -8.9155512e-09 3.2736866e-08 -3.5845885e-09 -453.21998 0 1251902 -453.21998 -453.21998 2.0032092e-08 2.3006301e-08 1.3223722e-08 2.3866252e-08 -453.21998 0 Loop time of 1.41718 on 1 procs for 1089 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.218077535 -453.219981109 -453.219981109 Force two-norm initial, final = 1.17692 4.14726e-11 Force max component initial, final = 0.854627 2.53539e-11 Final line search alpha, max atom move = 1 2.53539e-11 Iterations, force evaluations = 1089 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0219 | 1.0219 | 1.0219 | 0.0 | 72.11 Neigh | 0.16951 | 0.16951 | 0.16951 | 0.0 | 11.96 Comm | 0.058418 | 0.058418 | 0.058418 | 0.0 | 4.12 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.09 Other | | 0.1659 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 211 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251902 -453.20461 -453.20461 277.75671 228.27577 135.26649 469.72787 -453.20461 0 1252000 -453.20541 -453.20541 -1.9279073 2.5999007 -0.57087877 -7.8127439 -453.20541 0 1252100 -453.20543 -453.20543 1.1019531 -0.489725 -0.50354235 4.2991266 -453.20543 0 1252200 -453.20543 -453.20543 0.86452433 0.28959925 0.39412814 1.9098456 -453.20543 0 1252300 -453.20543 -453.20543 0.44469619 -0.47240498 -0.34688719 2.1533807 -453.20543 0 1252400 -453.20543 -453.20543 0.012098644 1.1693701 0.84638108 -1.9794553 -453.20543 0 1252500 -453.20544 -453.20544 -0.82284506 -0.99671849 -1.304652 -0.16716465 -453.20544 0 1252600 -453.20544 -453.20544 -0.9173484 -0.32356811 -1.6312179 -0.79725915 -453.20544 0 1252700 -453.20544 -453.20544 -0.20293919 -0.0069269018 -0.31674648 -0.28514419 -453.20544 0 1252800 -453.20544 -453.20544 -0.0015333535 -0.029680551 -0.022477666 0.047558156 -453.20544 0 1252900 -453.20544 -453.20544 -0.00067094676 -0.0019199308 -0.0016109373 0.0015180278 -453.20544 0 1253000 -453.20544 -453.20544 1.9764289e-06 3.9751421e-06 -3.9256366e-06 5.8797812e-06 -453.20544 0 1253100 -453.20544 -453.20544 -4.3001014e-07 -7.9311607e-07 1.6003608e-07 -6.5695042e-07 -453.20544 0 1253197 -453.20544 -453.20544 -1.5191232e-08 -1.8678187e-08 -1.3828027e-08 -1.3067481e-08 -453.20544 0 Loop time of 1.2927 on 1 procs for 1295 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 = -453.204611604 -453.205437028 -453.205437028 Force two-norm initial, final = 0.581375 3.59937e-11 Force max component initial, final = 0.499029 1.9843e-11 Final line search alpha, max atom move = 1 1.9843e-11 Iterations, force evaluations = 1295 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0291 | 1.0291 | 1.0291 | 0.0 | 79.61 Neigh | 0.1011 | 0.1011 | 0.1011 | 0.0 | 7.82 Comm | 0.041364 | 0.041364 | 0.041364 | 0.0 | 3.20 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.11 Other | | 0.1195 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 238 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253197 -453.18726 -453.18726 58.660706 -24.770445 13.589855 187.16271 -453.18726 0 1253200 -453.18727 -453.18727 14.854993 19.608315 26.263754 -1.3070913 -453.18727 0 1253300 -453.18765 -453.18765 -6.1041091 -7.4204517 -7.4447944 -3.4470811 -453.18765 0 1253400 -453.1877 -453.1877 -9.9085689 -13.34725 -13.178469 -3.1999879 -453.1877 0 1253500 -453.18771 -453.18771 1.3551565 -1.3449593 -1.2302746 6.6407033 -453.18771 0 1253600 -453.18771 -453.18771 -2.3905589 -0.81100554 -4.4951941 -1.8654771 -453.18771 0 1253700 -453.18771 -453.18771 5.2929707 6.0075066 6.0563522 3.8150533 -453.18771 0 1253800 -453.18772 -453.18772 0.24957592 0.39621598 0.40437187 -0.051860085 -453.18772 0 1253900 -453.18772 -453.18772 -1.6044758 -0.98083892 -1.4042893 -2.4282993 -453.18772 0 1254000 -453.18772 -453.18772 9.9514475e-05 0.0069867314 0.0036504728 -0.010338661 -453.18772 0 1254002 -453.18772 -453.18772 0.001741721 -0.00066389122 0.0040422762 0.0018467781 -453.18772 0 Loop time of 1.53132 on 1 procs for 805 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 = -453.187257057 -453.187719823 -453.187719823 Force two-norm initial, final = 0.204911 7.03396e-06 Force max component initial, final = 0.198856 4.29526e-06 Final line search alpha, max atom move = 1 4.29526e-06 Iterations, force evaluations = 805 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 65.91 Neigh | 0.2885 | 0.2885 | 0.2885 | 0.0 | 18.84 Comm | 0.069293 | 0.069293 | 0.069293 | 0.0 | 4.53 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.06 Other | | 0.1631 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 384 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254002 -453.16551 -453.16551 -80.775396 14.226033 -126.2086 -130.34362 -453.16551 0 1254100 -453.1656 -453.1656 10.897971 15.493019 17.546432 -0.3455378 -453.1656 0 1254200 -453.1656 -453.1656 -0.36018171 1.4190904 0.5573903 -3.0570259 -453.1656 0 1254300 -453.1656 -453.1656 -0.14602839 -0.10070792 -0.13229068 -0.20508658 -453.1656 0 1254400 -453.1656 -453.1656 0.018501974 0.024316985 0.012357302 0.018831634 -453.1656 0 1254500 -453.1656 -453.1656 4.99016e-05 7.7960728e-05 4.1108388e-05 3.0635686e-05 -453.1656 0 1254539 -453.1656 -453.1656 -0.00028825832 -0.00028318069 -0.00038697617 -0.00019461809 -453.1656 0 Loop time of 0.788509 on 1 procs for 537 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 = -453.165507076 -453.165603168 -453.165603168 Force two-norm initial, final = 0.195631 5.53183e-07 Force max component initial, final = 0.138495 4.11171e-07 Final line search alpha, max atom move = 1 4.11171e-07 Iterations, force evaluations = 537 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57169 | 0.57169 | 0.57169 | 0.0 | 72.50 Neigh | 0.062035 | 0.062035 | 0.062035 | 0.0 | 7.87 Comm | 0.018569 | 0.018569 | 0.018569 | 0.0 | 2.36 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.07 Other | | 0.1355 | | | 17.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 106 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254539 -453.14799 -453.14799 -494.1945 -820.11477 -245.09332 -417.37542 -453.14799 0 1254600 -453.14946 -453.14946 -118.41069 -152.75914 -19.505631 -182.9673 -453.14946 0 1254700 -453.14956 -453.14956 -6.3554376 -19.417562 3.6007029 -3.2494534 -453.14956 0 1254800 -453.14956 -453.14956 5.0512671 14.55099 2.0248234 -1.422012 -453.14956 0 1254900 -453.14957 -453.14957 0.26652083 -1.0997742 -0.07963984 1.9789765 -453.14957 0 1255000 -453.14958 -453.14958 -0.10262651 -1.0382785 -1.3165214 2.0469204 -453.14958 0 1255100 -453.14958 -453.14958 -0.082868131 -0.040243449 -0.11728967 -0.091071272 -453.14958 0 1255200 -453.14958 -453.14958 0.0122169 0.0015951517 0.029242102 0.005813445 -453.14958 0 1255300 -453.14958 -453.14958 0.0027513414 -0.0026478601 0.01069262 0.00020926446 -453.14958 0 1255364 -453.14958 -453.14958 0.0035436413 0.0060312327 0.0016855154 0.0029141758 -453.14958 0 Loop time of 1.06855 on 1 procs for 825 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 = -453.147990563 -453.149577572 -453.149577572 Force two-norm initial, final = 1.01878 7.43588e-06 Force max component initial, final = 0.871348 6.40921e-06 Final line search alpha, max atom move = 1 6.40921e-06 Iterations, force evaluations = 825 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75209 | 0.75209 | 0.75209 | 0.0 | 70.38 Neigh | 0.18474 | 0.18474 | 0.18474 | 0.0 | 17.29 Comm | 0.033815 | 0.033815 | 0.033815 | 0.0 | 3.16 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.09 Other | | 0.09673 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 313 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255364 -453.14939 -453.14939 -401.72051 -602.7905 -258.88647 -343.48456 -453.14939 0 1255400 -453.1504 -453.1504 33.397848 16.613692 9.4029511 74.176901 -453.1504 0 1255500 -453.15048 -453.15048 -13.606538 -13.939332 -15.069222 -11.811062 -453.15048 0 1255600 -453.15048 -453.15048 -1.8118539 -1.3520368 -1.7664827 -2.3170423 -453.15048 0 1255700 -453.15048 -453.15048 4.3026286 0.16632983 3.2096003 9.5319557 -453.15048 0 1255800 -453.15049 -453.15049 -1.5055239 -3.3769005 0.18856389 -1.328235 -453.15049 0 1255900 -453.15049 -453.15049 -2.7497406 -2.8215266 -1.7605025 -3.6671926 -453.15049 0 1256000 -453.15049 -453.15049 -0.039248634 -0.06019015 -0.032844275 -0.024711478 -453.15049 0 1256100 -453.15049 -453.15049 0.0013443252 0.00071101868 0.001876732 0.0014452249 -453.15049 0 1256147 -453.15049 -453.15049 -2.4106329e-05 -2.2697233e-05 -2.343131e-05 -2.6190443e-05 -453.15049 0 Loop time of 1.46376 on 1 procs for 783 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 = -453.149387128 -453.150486317 -453.150486317 Force two-norm initial, final = 0.79598 7.10677e-08 Force max component initial, final = 0.640247 2.78134e-08 Final line search alpha, max atom move = 1 2.78134e-08 Iterations, force evaluations = 783 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0998 | 1.0998 | 1.0998 | 0.0 | 75.14 Neigh | 0.18883 | 0.18883 | 0.18883 | 0.0 | 12.90 Comm | 0.065371 | 0.065371 | 0.065371 | 0.0 | 4.47 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.07 Other | | 0.1086 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 224 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256147 -453.15513 -453.15513 -224.02271 -196.51831 -244.63168 -230.91814 -453.15513 0 1256200 -453.15573 -453.15573 19.605258 23.584424 22.948884 12.282465 -453.15573 0 1256300 -453.15575 -453.15575 2.2535641 2.7713021 2.6267976 1.3625926 -453.15575 0 1256400 -453.15575 -453.15575 0.93659746 0.3672582 1.3944509 1.0480833 -453.15575 0 1256500 -453.15575 -453.15575 -1.3448918 -1.4647088 -1.489505 -1.0804616 -453.15575 0 1256600 -453.15575 -453.15575 0.037538487 0.11221964 0.11653596 -0.11614014 -453.15575 0 1256700 -453.15575 -453.15575 -0.014237945 -0.026698944 -0.022433904 0.0064190133 -453.15575 0 1256800 -453.15575 -453.15575 -0.00023078813 0.00093853307 -0.0016666155 3.5718044e-05 -453.15575 0 1256900 -453.15575 -453.15575 -5.4107753e-07 -2.8716205e-06 -3.5102404e-06 4.7586284e-06 -453.15575 0 1257000 -453.15575 -453.15575 3.117866e-07 4.2646045e-07 2.9198883e-07 2.1691052e-07 -453.15575 0 1257100 -453.15575 -453.15575 -1.4307743e-09 2.7273718e-08 -4.428847e-08 1.2722429e-08 -453.15575 0 1257141 -453.15575 -453.15575 7.7556857e-09 8.8735489e-09 9.6892644e-09 4.7042439e-09 -453.15575 0 Loop time of 1.50288 on 1 procs for 994 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 = -453.15512955 -453.155751352 -453.155751352 Force two-norm initial, final = 0.426135 1.52512e-11 Force max component initial, final = 0.259776 1.02882e-11 Final line search alpha, max atom move = 1 1.02882e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.15 | 1.15 | 1.15 | 0.0 | 76.52 Neigh | 0.17717 | 0.17717 | 0.17717 | 0.0 | 11.79 Comm | 0.034199 | 0.034199 | 0.034199 | 0.0 | 2.28 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.08 Other | | 0.1402 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 187 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257141 -453.15973 -453.15973 -174.72039 -105.67789 -257.89075 -160.59254 -453.15973 0 1257200 -453.16023 -453.16023 -6.0409837 -6.5146658 -6.5597422 -5.0485432 -453.16023 0 1257300 -453.16024 -453.16024 -0.5358152 -0.53579107 -0.49512014 -0.57653441 -453.16024 0 1257400 -453.16024 -453.16024 -0.014464824 -0.10364911 -0.26881802 0.32907265 -453.16024 0 1257500 -453.16024 -453.16024 -1.1785293 -1.4052228 -0.46580832 -1.6645569 -453.16024 0 1257600 -453.16024 -453.16024 0.041460846 0.00032617689 0.14004134 -0.015984978 -453.16024 0 1257688 -453.16024 -453.16024 0.079075524 0.10664905 0.055872821 0.074704704 -453.16024 0 Loop time of 0.756805 on 1 procs for 547 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 = -453.159731954 -453.16023972 -453.16023972 Force two-norm initial, final = 0.35497 0.000151736 Force max component initial, final = 0.273823 0.000113223 Final line search alpha, max atom move = 1 0.000113223 Iterations, force evaluations = 547 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57435 | 0.57435 | 0.57435 | 0.0 | 75.89 Neigh | 0.068446 | 0.068446 | 0.068446 | 0.0 | 9.04 Comm | 0.032995 | 0.032995 | 0.032995 | 0.0 | 4.36 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.09 Other | | 0.08026 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 148 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257688 -453.16029 -453.16029 -88.84858 -3.1378479 -260.74172 -2.6661764 -453.16029 0 1257700 -453.16058 -453.16058 -0.55523982 -2.2515266 8.0178808 -7.4320736 -453.16058 0 1257800 -453.16059 -453.16059 0.55539745 1.1412961 1.035603 -0.51070676 -453.16059 0 1257900 -453.16059 -453.16059 1.6549391 -1.1878187 -1.2684715 7.4211073 -453.16059 0 1258000 -453.1606 -453.1606 0.34411908 -1.2340009 0.080109437 2.1862487 -453.1606 0 1258100 -453.1606 -453.1606 -0.36180904 -1.0785789 0.39105816 -0.39790644 -453.1606 0 1258200 -453.1606 -453.1606 -3.1766241 -3.3232941 -1.7750474 -4.4315307 -453.1606 0 1258300 -453.1606 -453.1606 -1.1358928 -0.99011751 -2.170713 -0.24684794 -453.1606 0 1258400 -453.1606 -453.1606 -0.00014150636 -0.0077929446 -0.0048389062 0.012207332 -453.1606 0 1258500 -453.1606 -453.1606 2.4916052e-05 1.5635493e-05 2.7940945e-05 3.1171717e-05 -453.1606 0 1258600 -453.1606 -453.1606 1.343622e-05 3.6523675e-05 -4.1747338e-07 4.2024572e-06 -453.1606 0 1258700 -453.1606 -453.1606 1.0264772e-06 1.2370856e-06 8.5197391e-07 9.9037212e-07 -453.1606 0 1258800 -453.1606 -453.1606 1.4109189e-07 1.7438024e-07 2.4484689e-07 4.0485457e-09 -453.1606 0 1258824 -453.1606 -453.1606 -1.3451853e-08 -2.7582559e-08 -8.1229179e-09 -4.6500811e-09 -453.1606 0 Loop time of 1.94535 on 1 procs for 1136 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 = -453.160292854 -453.160597672 -453.160597672 Force two-norm initial, final = 0.288062 3.4241e-11 Force max component initial, final = 0.276823 2.92817e-11 Final line search alpha, max atom move = 1 2.92817e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5566 | 1.5566 | 1.5566 | 0.0 | 80.02 Neigh | 0.10031 | 0.10031 | 0.10031 | 0.0 | 5.16 Comm | 0.064863 | 0.064863 | 0.064863 | 0.0 | 3.33 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.07 Other | | 0.222 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 118 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 : 1258824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258824 -453.15938 -453.15938 -22.872134 2.6772336 -147.59533 76.301692 -453.15938 0 1258900 -453.15978 -453.15978 -29.774758 -23.190454 -28.9468 -37.187022 -453.15978 0 1259000 -453.15985 -453.15985 2.7274296 9.5272734 7.8137628 -9.1587476 -453.15985 0 1259100 -453.15988 -453.15988 2.7049402 3.9596733 3.6987007 0.45644662 -453.15988 0 1259200 -453.15988 -453.15988 1.3935788 3.1702455 2.6547731 -1.6442822 -453.15988 0 1259300 -453.15989 -453.15989 -7.4428279 -9.9848892 -8.1373652 -4.2062293 -453.15989 0 1259400 -453.15989 -453.15989 0.69910954 -1.4226013 0.76516601 2.7547639 -453.15989 0 1259500 -453.15989 -453.15989 -0.50012884 -1.056815 -1.0044766 0.56090513 -453.15989 0 1259600 -453.1599 -453.1599 0.43609186 0.46118261 0.46205723 0.38503574 -453.1599 0 1259700 -453.1599 -453.1599 -0.039786525 -0.018471457 -0.04216728 -0.058720838 -453.1599 0 1259800 -453.1599 -453.1599 -0.026923287 -0.019668743 -0.05357599 -0.0075251282 -453.1599 0 Loop time of 1.62439 on 1 procs for 976 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 = -453.159381903 -453.159895263 -453.159895263 Force two-norm initial, final = 0.187968 9.80206e-05 Force max component initial, final = 0.156696 5.68791e-05 Final line search alpha, max atom move = 1 5.68791e-05 Iterations, force evaluations = 976 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0591 | 1.0591 | 1.0591 | 0.0 | 65.20 Neigh | 0.33617 | 0.33617 | 0.33617 | 0.0 | 20.70 Comm | 0.072757 | 0.072757 | 0.072757 | 0.0 | 4.48 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.07 Other | | 0.1551 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 414 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259800 -453.1613 -453.1613 204.9871 253.41332 -113.16587 474.71384 -453.1613 0 1259900 -453.16157 -453.16157 5.9811694 8.1330738 8.0649874 1.7454469 -453.16157 0 1260000 -453.16158 -453.16158 -10.70265 -16.305975 -18.299633 2.4976566 -453.16158 0 1260100 -453.16225 -453.16225 10.709324 15.080918 16.544138 0.50291456 -453.16225 0 1260200 -453.16234 -453.16234 23.014756 31.216188 60.800197 -22.972118 -453.16234 0 1260300 -453.16238 -453.16238 14.878918 11.295145 10.039134 23.302474 -453.16238 0 1260400 -453.16244 -453.16244 -12.801742 -15.575418 -16.376469 -6.4533376 -453.16244 0 1260500 -453.16244 -453.16244 6.6699122 11.257828 13.147933 -4.3960238 -453.16244 0 1260600 -453.16245 -453.16245 -1.6904499 -2.2922737 -2.4551809 -0.32389499 -453.16245 0 1260700 -453.16245 -453.16245 -0.17404404 0.76203641 1.0669998 -2.3511683 -453.16245 0 1260800 -453.16246 -453.16246 -8.6049717 -11.247105 -12.659957 -1.9078529 -453.16246 0 1260900 -453.16246 -453.16246 -33.250183 -19.651022 -19.73329 -60.366237 -453.16246 0 1261000 -453.16247 -453.16247 4.3820677 3.3685944 5.6174523 4.1601566 -453.16247 0 1261100 -453.16247 -453.16247 -2.3197735 -1.267552 -3.0687094 -2.6230592 -453.16247 0 1261200 -453.16247 -453.16247 -0.9063 -2.6275013 0.82593633 -0.91733505 -453.16247 0 1261300 -453.16247 -453.16247 0.017557034 -0.0086956776 0.033700904 0.027665877 -453.16247 0 1261346 -453.16247 -453.16247 0.0058443152 0.0054550972 0.012252318 -0.00017446899 -453.16247 0 Loop time of 2.48812 on 1 procs for 1546 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 = -453.161304566 -453.162468268 -453.162468268 Force two-norm initial, final = 0.586023 1.85595e-05 Force max component initial, final = 0.503938 1.30144e-05 Final line search alpha, max atom move = 1 1.30144e-05 Iterations, force evaluations = 1546 3135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5038 | 1.5038 | 1.5038 | 0.0 | 60.44 Neigh | 0.6894 | 0.6894 | 0.6894 | 0.0 | 27.71 Comm | 0.099102 | 0.099102 | 0.099102 | 0.0 | 3.98 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0017753 | 0.0017753 | 0.0017753 | 0.0 | 0.07 Other | | 0.1938 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 911 Dangerous builds = 681 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261346 -453.16485 -453.16485 -114.72819 158.07492 -188.28706 -313.97241 -453.16485 0 1261400 -453.1656 -453.1656 6.9473305 -4.1946426 -5.5909187 30.627553 -453.1656 0 1261500 -453.16616 -453.16616 18.792002 10.72127 12.249041 33.405694 -453.16616 0 1261600 -453.16622 -453.16622 -0.99785547 -10.603266 -8.0583694 15.668069 -453.16622 0 1261700 -453.16629 -453.16629 4.1879295 -1.7144931 -3.2382762 17.516558 -453.16629 0 1261800 -453.1663 -453.1663 0.35353046 -0.075280092 -0.41361162 1.5494831 -453.1663 0 1261900 -453.1663 -453.1663 0.77565748 0.14146703 0.32592477 1.8595806 -453.1663 0 1262000 -453.16631 -453.16631 -0.65763862 1.636978 -0.099255062 -3.5106388 -453.16631 0 1262100 -453.16631 -453.16631 0.49610364 0.29640311 0.25542452 0.93648329 -453.16631 0 1262200 -453.16631 -453.16631 -0.17804765 0.16643237 -0.4278609 -0.27271444 -453.16631 0 1262300 -453.16631 -453.16631 -0.035434352 -0.034538903 0.0097947052 -0.081558858 -453.16631 0 1262367 -453.16631 -453.16631 0.02042942 0.013538489 0.032318994 0.015430778 -453.16631 0 Loop time of 1.82044 on 1 procs for 1021 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 = -453.164846325 -453.166310486 -453.166310486 Force two-norm initial, final = 0.424981 4.32843e-05 Force max component initial, final = 0.333365 3.43069e-05 Final line search alpha, max atom move = 1 3.43069e-05 Iterations, force evaluations = 1021 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2368 | 1.2368 | 1.2368 | 0.0 | 67.94 Neigh | 0.3408 | 0.3408 | 0.3408 | 0.0 | 18.72 Comm | 0.082178 | 0.082178 | 0.082178 | 0.0 | 4.51 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.06 Other | | 0.1594 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 578 Dangerous builds = 462 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262367 -453.1661 -453.1661 246.75843 474.93902 -118.06818 383.40446 -453.1661 0 1262400 -453.16695 -453.16695 -35.713749 49.889101 -56.130868 -100.89948 -453.16695 0 1262500 -453.16699 -453.16699 1.8187154 0.68370094 0.82968459 3.9427606 -453.16699 0 1262600 -453.167 -453.167 -4.9727204 -1.901121 -2.1842516 -10.832788 -453.167 0 1262700 -453.16701 -453.16701 0.78621329 0.25334178 0.59032724 1.5149709 -453.16701 0 1262800 -453.16701 -453.16701 2.4622406 2.4498254 2.4796945 2.4572019 -453.16701 0 1262900 -453.16701 -453.16701 3.5017725 2.8425774 5.6671525 1.9955877 -453.16701 0 1262926 -453.16701 -453.16701 0.064712782 0.052901486 0.074958742 0.066278117 -453.16701 0 Loop time of 0.668729 on 1 procs for 559 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 = -453.166104538 -453.167009782 -453.167009782 Force two-norm initial, final = 0.671924 0.000135649 Force max component initial, final = 0.504172 7.95938e-05 Final line search alpha, max atom move = 1 7.95938e-05 Iterations, force evaluations = 559 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48265 | 0.48265 | 0.48265 | 0.0 | 72.17 Neigh | 0.096152 | 0.096152 | 0.096152 | 0.0 | 14.38 Comm | 0.037901 | 0.037901 | 0.037901 | 0.0 | 5.67 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.09 Other | | 0.05134 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 238 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262926 -453.14393 -453.14393 163.16423 357.57172 -56.568271 188.48923 -453.14393 0 1263000 -453.14487 -453.14487 -7.8749969 0.13393705 -11.009011 -12.749916 -453.14487 0 1263100 -453.14488 -453.14488 5.4957541 2.9293378 4.4895617 9.0683627 -453.14488 0 1263200 -453.14488 -453.14488 -0.65495235 -0.2797022 -0.27077845 -1.4143764 -453.14488 0 1263300 -453.14488 -453.14488 -1.1748646 -0.193612 0.090477501 -3.4214594 -453.14488 0 1263400 -453.14488 -453.14488 0.84929199 0.91219498 0.87198177 0.76369922 -453.14488 0 1263500 -453.14488 -453.14488 -0.015976437 -0.065845425 0.04372656 -0.025810447 -453.14488 0 1263600 -453.14488 -453.14488 0.0027295838 -0.010469154 0.0091414627 0.0095164429 -453.14488 0 1263615 -453.14488 -453.14488 -0.0049297184 -0.0027604566 -0.0033044224 -0.0087242763 -453.14488 0 Loop time of 0.624504 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 = -453.143934826 -453.144881477 -453.144881477 Force two-norm initial, final = 0.45244 1.33523e-05 Force max component initial, final = 0.379602 9.26194e-06 Final line search alpha, max atom move = 1 9.26194e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46791 | 0.46791 | 0.46791 | 0.0 | 74.93 Neigh | 0.07386 | 0.07386 | 0.07386 | 0.0 | 11.83 Comm | 0.022949 | 0.022949 | 0.022949 | 0.0 | 3.67 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.12 Other | | 0.0589 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 168 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263615 -453.09738 -453.09738 307.50028 332.6872 71.109632 518.704 -453.09738 0 1263700 -453.09966 -453.09966 -23.720207 -20.205712 -15.548496 -35.406414 -453.09966 0 1263800 -453.0997 -453.0997 -2.5041244 -1.1113889 -11.098018 4.6970342 -453.0997 0 1263900 -453.0997 -453.0997 -2.5481113 -3.1396776 -3.7504651 -0.75419126 -453.0997 0 1264000 -453.0997 -453.0997 0.18191601 0.20953826 0.38269865 -0.046488883 -453.0997 0 1264100 -453.0997 -453.0997 0.0015173404 0.0038238432 -0.0083958314 0.0091240093 -453.0997 0 1264200 -453.0997 -453.0997 -0.00028504792 -0.0028124568 -0.0009376326 0.0028949457 -453.0997 0 1264300 -453.0997 -453.0997 0.001418032 0.00050891099 0.0011351472 0.0026100377 -453.0997 0 1264348 -453.0997 -453.0997 -8.3472622e-05 -0.0034671132 0.0026987848 0.00051791058 -453.0997 0 Loop time of 0.821137 on 1 procs for 733 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 = -453.097378821 -453.099702776 -453.099702776 Force two-norm initial, final = 0.68714 4.73216e-06 Force max component initial, final = 0.550718 3.68167e-06 Final line search alpha, max atom move = 1 3.68167e-06 Iterations, force evaluations = 733 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59957 | 0.59957 | 0.59957 | 0.0 | 73.02 Neigh | 0.1224 | 0.1224 | 0.1224 | 0.0 | 14.91 Comm | 0.029941 | 0.029941 | 0.029941 | 0.0 | 3.65 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.10 Other | | 0.06828 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 272 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264348 -453.03014 -453.03014 409.39588 305.7547 162.64469 759.78824 -453.03014 0 1264400 -453.03402 -453.03402 18.216552 29.352058 33.589433 -8.2918339 -453.03402 0 1264500 -453.0343 -453.0343 -6.4492339 -4.1678967 -3.1312182 -12.048587 -453.0343 0 1264600 -453.03435 -453.03435 -9.7452773 -0.87966928 -26.063572 -2.2925904 -453.03435 0 1264700 -453.03436 -453.03436 -0.2246417 -0.30733885 -0.064504426 -0.30208184 -453.03436 0 1264800 -453.03436 -453.03436 -0.026045745 -0.11492596 -0.10128275 0.13807148 -453.03436 0 1264900 -453.03436 -453.03436 0.23441464 -0.06764469 0.42798047 0.34290814 -453.03436 0 1265000 -453.03436 -453.03436 0.047554998 0.049985909 0.00085232671 0.091826759 -453.03436 0 1265100 -453.03436 -453.03436 0.0016116741 -0.0020408743 0.0021582472 0.0047176495 -453.03436 0 1265200 -453.03436 -453.03436 -0.0013531553 0.0012697961 -0.0024000404 -0.0029292215 -453.03436 0 1265300 -453.03436 -453.03436 3.9827596e-05 0.00041818614 -0.0012791196 0.00098041627 -453.03436 0 1265322 -453.03436 -453.03436 0.00017623194 0.0004811384 9.8901951e-05 -5.1344541e-05 -453.03436 0 Loop time of 1.20038 on 1 procs for 974 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 = -453.0301424 -453.034363478 -453.034363478 Force two-norm initial, final = 0.920911 1.06902e-06 Force max component initial, final = 0.806822 5.11137e-07 Final line search alpha, max atom move = 1 5.11137e-07 Iterations, force evaluations = 974 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90503 | 0.90503 | 0.90503 | 0.0 | 75.40 Neigh | 0.14121 | 0.14121 | 0.14121 | 0.0 | 11.76 Comm | 0.035306 | 0.035306 | 0.035306 | 0.0 | 2.94 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.09 Other | | 0.1176 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 303 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265322 -452.95081 -452.95081 570.47957 381.27838 315.93558 1014.2248 -452.95081 0 1265400 -452.9584 -452.9584 -136.77779 -161.08842 -161.21133 -88.033599 -452.9584 0 1265500 -452.95876 -452.95876 -0.47297687 1.6205727 1.5693149 -4.6088182 -452.95876 0 1265600 -452.95876 -452.95876 5.0315161 1.9512502 1.7468021 11.396496 -452.95876 0 1265700 -452.95876 -452.95876 -2.3337698 -2.7610292 -2.75637 -1.4839102 -452.95876 0 1265800 -452.95876 -452.95876 -2.5001819 -1.5586557 -0.076269858 -5.8656202 -452.95876 0 1265900 -452.95876 -452.95876 3.6610629 4.0936223 5.4161439 1.4734225 -452.95876 0 1265999 -452.95876 -452.95876 0.033948654 0.04308546 0.049944588 0.0088159123 -452.95876 0 Loop time of 0.783132 on 1 procs for 677 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 = -452.95080616 -452.958764939 -452.958764939 Force two-norm initial, final = 1.2356 7.21474e-05 Force max component initial, final = 1.07729 5.30724e-05 Final line search alpha, max atom move = 1 5.30724e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56291 | 0.56291 | 0.56291 | 0.0 | 71.88 Neigh | 0.12348 | 0.12348 | 0.12348 | 0.0 | 15.77 Comm | 0.02519 | 0.02519 | 0.02519 | 0.0 | 3.22 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.09 Other | | 0.07076 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 286 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265999 -452.87812 -452.87812 494.63558 379.76523 275.50745 828.63406 -452.87812 0 1266000 -452.87821 -452.87821 -201.83425 -283.05068 -352.00173 29.549663 -452.87821 0 1266100 -452.8845 -452.8845 122.44109 119.18141 120.10199 128.03987 -452.8845 0 1266200 -452.88467 -452.88467 -4.8782195 -6.5950782 -5.1360343 -2.9035459 -452.88467 0 1266300 -452.88469 -452.88469 0.24504037 -6.387398 -0.78822901 7.9107481 -452.88469 0 1266400 -452.8847 -452.8847 -4.1261452 -0.96483344 -1.735843 -9.6777593 -452.8847 0 1266500 -452.88471 -452.88471 -8.3095208 -9.9450349 -9.8188495 -5.1646781 -452.88471 0 1266600 -452.88471 -452.88471 16.647355 28.603902 26.930881 -5.5927172 -452.88471 0 1266700 -452.88471 -452.88471 2.9225062 1.5745567 5.0947058 2.098256 -452.88471 0 1266800 -452.88472 -452.88472 -6.8372497 1.180444 1.6539089 -23.346102 -452.88472 0 1266900 -452.88472 -452.88472 0.31693828 0.99845064 0.0039717481 -0.051607545 -452.88472 0 1267000 -452.88472 -452.88472 -0.010687506 -0.0073729949 -0.014169884 -0.01051964 -452.88472 0 1267100 -452.88472 -452.88472 0.0037833989 0.010016542 -0.009348462 0.010682116 -452.88472 0 1267200 -452.88472 -452.88472 0.012555143 0.004816094 0.010418504 0.02243083 -452.88472 0 1267300 -452.88472 -452.88472 -0.00023984421 0.0032045214 -0.0032059914 -0.00071806258 -452.88472 0 1267400 -452.88472 -452.88472 0.0037966116 0.00099314909 0.0048461291 0.0055505566 -452.88472 0 1267500 -452.88472 -452.88472 0.0013071853 0.0017524074 0.0016574696 0.00051167905 -452.88472 0 1267528 -452.88472 -452.88472 0.0016740717 0.0025071155 0.00082107514 0.0016940246 -452.88472 0 Loop time of 1.89998 on 1 procs for 1529 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 = -452.878117467 -452.884723154 -452.884723154 Force two-norm initial, final = 1.05229 3.34771e-06 Force max component initial, final = 0.880564 2.66537e-06 Final line search alpha, max atom move = 1 2.66537e-06 Iterations, force evaluations = 1529 3121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3064 | 1.3064 | 1.3064 | 0.0 | 68.76 Neigh | 0.30039 | 0.30039 | 0.30039 | 0.0 | 15.81 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 5.30 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.02 Modify | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 0.09 Other | | 0.1906 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 588 Dangerous builds = 439 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267528 -452.80215 -452.80215 482.34597 385.33289 262.8017 798.9033 -452.80215 0 1267600 -452.80692 -452.80692 -2.9316574 0.52968635 -5.2555356 -4.0691229 -452.80692 0 1267700 -452.80698 -452.80698 2.3781014 3.8174066 6.3255605 -3.008663 -452.80698 0 1267800 -452.80699 -452.80699 0.22910302 -1.0814238 -1.4489673 3.2177002 -452.80699 0 1267900 -452.807 -452.807 -0.72982108 -0.34261359 0.014632208 -1.8614819 -452.807 0 1268000 -452.807 -452.807 -0.20893373 -0.42211075 0.051924877 -0.25661533 -452.807 0 1268100 -452.807 -452.807 -0.0022963136 0.010620924 0.012446586 -0.029956452 -452.807 0 1268200 -452.807 -452.807 -0.014891895 -0.025730647 -0.0016676894 -0.01727735 -452.807 0 1268300 -452.807 -452.807 0.0075122966 0.017845861 -0.025730314 0.030421343 -452.807 0 1268400 -452.807 -452.807 0.015813989 0.0043361131 0.024196242 0.018909611 -452.807 0 1268500 -452.807 -452.807 0.01186678 -0.0017318925 0.017001088 0.020331144 -452.807 0 1268571 -452.807 -452.807 -0.0091165105 -0.01080101 -0.0004314644 -0.016117057 -452.807 0 Loop time of 1.52429 on 1 procs for 1043 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 = -452.802149574 -452.80699693 -452.80699693 Force two-norm initial, final = 1.02304 2.11625e-05 Force max component initial, final = 0.849241 1.7133e-05 Final line search alpha, max atom move = 1 1.7133e-05 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2262 | 1.2262 | 1.2262 | 0.0 | 80.45 Neigh | 0.11108 | 0.11108 | 0.11108 | 0.0 | 7.29 Comm | 0.034709 | 0.034709 | 0.034709 | 0.0 | 2.28 Output | 0.015887 | 0.015887 | 0.015887 | 0.0 | 1.04 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.07 Other | | 0.1353 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 252 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268571 -452.73162 -452.73162 388.84204 135.53888 202.29579 828.69145 -452.73162 0 1268600 -452.73536 -452.73536 -17.337619 -3.2602353 14.36724 -63.119862 -452.73536 0 1268700 -452.73558 -452.73558 -40.201746 -24.230012 -30.96161 -65.413617 -452.73558 0 1268800 -452.73561 -452.73561 3.5866312 3.6892136 7.8321876 -0.76150742 -452.73561 0 1268900 -452.73561 -452.73561 -0.94467883 0.87388701 -1.6336512 -2.0742723 -452.73561 0 1269000 -452.73561 -452.73561 0.87397549 1.1489966 1.6577238 -0.18479397 -452.73561 0 1269100 -452.73561 -452.73561 0.0085965138 0.04948094 0.022476743 -0.046168142 -452.73561 0 1269200 -452.73561 -452.73561 -0.031752499 -0.036457219 -0.045479835 -0.013320444 -452.73561 0 1269300 -452.73561 -452.73561 4.6426219e-05 -0.00012776533 0.0002450534 2.1990585e-05 -452.73561 0 1269384 -452.73561 -452.73561 5.3696608e-06 5.4400256e-06 5.6423318e-06 5.026625e-06 -452.73561 0 Loop time of 1.7325 on 1 procs for 813 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 = -452.731622451 -452.735607912 -452.735607912 Force two-norm initial, final = 0.952123 1.02796e-08 Force max component initial, final = 0.881166 6.00091e-09 Final line search alpha, max atom move = 1 6.00091e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.234 | 1.234 | 1.234 | 0.0 | 71.23 Neigh | 0.31159 | 0.31159 | 0.31159 | 0.0 | 17.99 Comm | 0.044531 | 0.044531 | 0.044531 | 0.0 | 2.57 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.06 Other | | 0.1412 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 264 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269384 -452.74323 -452.74323 -13.155433 -24.518918 66.227744 -81.175126 -452.74323 0 1269400 -452.74326 -452.74326 0.85644517 14.565874 20.230003 -32.226542 -452.74326 0 1269500 -452.74327 -452.74327 0.52804395 0.4629014 0.42756285 0.69366759 -452.74327 0 1269600 -452.74327 -452.74327 -0.13505303 -0.084689387 -0.21458196 -0.10588774 -452.74327 0 1269700 -452.74327 -452.74327 -0.18791296 -0.34306323 -0.088589524 -0.13208614 -452.74327 0 1269800 -452.74327 -452.74327 0.090762471 0.080079399 0.067225624 0.12498239 -452.74327 0 1269900 -452.74327 -452.74327 0.0096325717 0.022851617 -0.0012370348 0.0072831333 -452.74327 0 1270000 -452.74327 -452.74327 0.019336423 0.013529594 0.018465585 0.026014088 -452.74327 0 1270100 -452.74327 -452.74327 -0.0043058202 -0.001131663 -0.0012724725 -0.010513325 -452.74327 0 1270200 -452.74327 -452.74327 -8.560941e-05 -0.00017218147 -0.00010760879 2.2962035e-05 -452.74327 0 1270289 -452.74327 -452.74327 -5.482931e-08 -2.7761347e-06 1.194107e-06 1.4175398e-06 -452.74327 0 Loop time of 1.62407 on 1 procs for 905 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 = -452.743233585 -452.743273082 -452.743273082 Force two-norm initial, final = 0.1167 3.57186e-09 Force max component initial, final = 0.0863347 2.95263e-09 Final line search alpha, max atom move = 1 2.95263e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3661 | 1.3661 | 1.3661 | 0.0 | 84.11 Neigh | 0.062243 | 0.062243 | 0.062243 | 0.0 | 3.83 Comm | 0.039252 | 0.039252 | 0.039252 | 0.0 | 2.42 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.06 Other | | 0.1553 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 46 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 : 1270289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270289 -452.66936 -452.66936 355.32893 69.834727 238.97021 757.18184 -452.66936 0 1270300 -452.67202 -452.67202 -426.8409 -412.07749 -676.62921 -191.81599 -452.67202 0 1270400 -452.67266 -452.67266 -20.350181 -23.371313 -22.011486 -15.667743 -452.67266 0 1270500 -452.67269 -452.67269 -2.8195915 -4.7453799 -2.0100117 -1.703383 -452.67269 0 1270600 -452.67269 -452.67269 -0.52853423 -0.2594123 0.04222958 -1.36842 -452.67269 0 1270700 -452.67269 -452.67269 -0.16036701 -0.1794705 -0.19300689 -0.10862365 -452.67269 0 1270800 -452.67269 -452.67269 0.088770958 0.13861498 0.13925697 -0.01155907 -452.67269 0 1270810 -452.67269 -452.67269 0.034540478 -0.02941327 0.013608342 0.11942636 -452.67269 0 Loop time of 1.1235 on 1 procs for 521 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 = -452.669358699 -452.672688022 -452.672688022 Force two-norm initial, final = 0.877555 0.000146204 Force max component initial, final = 0.805301 0.000127002 Final line search alpha, max atom move = 1 0.000127002 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78357 | 0.78357 | 0.78357 | 0.0 | 69.74 Neigh | 0.19304 | 0.19304 | 0.19304 | 0.0 | 17.18 Comm | 0.06567 | 0.06567 | 0.06567 | 0.0 | 5.85 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.06 Other | | 0.0804 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 186 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270810 -452.60492 -452.60492 383.02808 83.879621 349.44246 715.76216 -452.60492 0 1270900 -452.60781 -452.60781 2.6296583 24.407426 3.6809293 -20.19938 -452.60781 0 1271000 -452.6079 -452.6079 -5.4696642 -8.7174624 2.8641639 -10.555694 -452.6079 0 1271100 -452.60791 -452.60791 -0.96143759 0.39873849 -1.4069822 -1.8760691 -452.60791 0 1271200 -452.60791 -452.60791 -0.082453846 -0.08658317 -0.24259453 0.081816162 -452.60791 0 1271300 -452.60791 -452.60791 -0.014962651 -0.016350911 -0.010847009 -0.017690032 -452.60791 0 1271400 -452.60791 -452.60791 -0.015925188 -0.0061689233 -0.021216214 -0.020390427 -452.60791 0 1271500 -452.60791 -452.60791 -0.043570103 -0.057886947 -0.022524924 -0.050298437 -452.60791 0 1271600 -452.60791 -452.60791 0.0017488676 -0.0092472183 0.0096906667 0.0048031544 -452.60791 0 1271700 -452.60791 -452.60791 0.00020398621 0.00040832743 -0.00010251673 0.00030614794 -452.60791 0 1271800 -452.60791 -452.60791 4.7542628e-05 -0.00026376709 9.0830172e-07 0.00040548668 -452.60791 0 1271900 -452.60791 -452.60791 0.00010189822 9.7893205e-05 0.00010037186 0.00010742959 -452.60791 0 1272000 -452.60791 -452.60791 -4.5135528e-07 -1.408506e-06 -1.0689867e-06 1.1234269e-06 -452.60791 0 1272100 -452.60791 -452.60791 -8.446819e-09 -7.1572497e-09 -2.1537398e-09 -1.6029467e-08 -452.60791 0 1272116 -452.60791 -452.60791 -7.4233037e-09 -6.267815e-09 -8.3478238e-09 -7.6542724e-09 -452.60791 0 Loop time of 2.53311 on 1 procs for 1306 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 = -452.604916355 -452.60790733 -452.60790733 Force two-norm initial, final = 0.877755 1.58651e-11 Force max component initial, final = 0.761416 8.88079e-12 Final line search alpha, max atom move = 1 8.88079e-12 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.026 | 2.026 | 2.026 | 0.0 | 79.98 Neigh | 0.12466 | 0.12466 | 0.12466 | 0.0 | 4.92 Comm | 0.07612 | 0.07612 | 0.07612 | 0.0 | 3.01 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.00155 | 0.00155 | 0.00155 | 0.0 | 0.06 Other | | 0.3045 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 203 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272116 -452.54971 -452.54971 275.954 54.208634 202.98639 570.66697 -452.54971 0 1272200 -452.55156 -452.55156 1.1499954 4.8711293 3.6988672 -5.1200104 -452.55156 0 1272300 -452.5516 -452.5516 0.13763191 -0.78182197 -0.4070799 1.6017976 -452.5516 0 1272400 -452.5516 -452.5516 -0.52439526 -0.24895596 0.06214376 -1.3863736 -452.5516 0 1272500 -452.5516 -452.5516 0.27397351 0.82419131 -0.10701175 0.10474098 -452.5516 0 1272600 -452.5516 -452.5516 0.21870108 0.39408284 -0.014053818 0.27607422 -452.5516 0 1272700 -452.5516 -452.5516 0.4806468 1.0397956 -0.16579686 0.56794164 -452.5516 0 1272800 -452.5516 -452.5516 0.17488571 0.34832763 -0.051777978 0.22810748 -452.5516 0 1272900 -452.5516 -452.5516 0.0028097245 -0.0083339072 -0.020705914 0.037468995 -452.5516 0 1272916 -452.5516 -452.5516 0.041718432 0.063434608 0.057388014 0.0043326736 -452.5516 0 Loop time of 1.63119 on 1 procs for 800 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 = -452.54970793 -452.551600525 -452.551600525 Force two-norm initial, final = 0.668384 0.000122662 Force max component initial, final = 0.607217 6.75193e-05 Final line search alpha, max atom move = 1 6.75193e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1653 | 1.1653 | 1.1653 | 0.0 | 71.44 Neigh | 0.18709 | 0.18709 | 0.18709 | 0.0 | 11.47 Comm | 0.11669 | 0.11669 | 0.11669 | 0.0 | 7.15 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.06 Other | | 0.161 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 188 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272916 -452.50128 -452.50128 199.59108 57.402419 102.07601 439.29481 -452.50128 0 1273000 -452.50222 -452.50222 -12.03991 -14.315103 -11.02984 -10.774786 -452.50222 0 1273100 -452.50224 -452.50224 0.026773046 -0.077487746 -0.12398583 0.28179272 -452.50224 0 1273200 -452.50224 -452.50224 -0.017448526 0.058507623 -0.12298797 0.012134765 -452.50224 0 1273300 -452.50224 -452.50224 3.6698459 3.2149062 6.0602921 1.7343394 -452.50224 0 1273400 -452.50224 -452.50224 -0.072064264 -0.087008594 -0.025925332 -0.10325887 -452.50224 0 1273500 -452.50224 -452.50224 -0.0022237756 -0.003274285 0.00037118803 -0.0037682299 -452.50224 0 1273600 -452.50224 -452.50224 -0.00044873184 -0.00055517773 -0.00064373898 -0.00014727881 -452.50224 0 1273700 -452.50224 -452.50224 -0.0002253143 -0.00068967589 -2.2389668e-05 3.6122644e-05 -452.50224 0 1273800 -452.50224 -452.50224 -4.0701765e-06 -1.6725051e-05 -4.1178606e-06 8.6323821e-06 -452.50224 0 1273900 -452.50224 -452.50224 -2.0169115e-07 -2.4163864e-07 -1.9731218e-07 -1.6612263e-07 -452.50224 0 1273968 -452.50224 -452.50224 6.365674e-08 3.3800497e-08 6.4242907e-08 9.2926815e-08 -452.50224 0 Loop time of 2.01225 on 1 procs for 1052 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 = -452.501279102 -452.502244651 -452.502244651 Force two-norm initial, final = 0.500348 1.26799e-10 Force max component initial, final = 0.467516 9.88854e-11 Final line search alpha, max atom move = 1 9.88854e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6014 | 1.6014 | 1.6014 | 0.0 | 79.58 Neigh | 0.16234 | 0.16234 | 0.16234 | 0.0 | 8.07 Comm | 0.094097 | 0.094097 | 0.094097 | 0.0 | 4.68 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.06 Other | | 0.153 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 122 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 : 1273968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273968 -452.45873 -452.45873 131.54141 32.400557 49.887213 312.33647 -452.45873 0 1274000 -452.45926 -452.45926 -90.404791 -109.59403 -109.75638 -51.863963 -452.45926 0 1274100 -452.45933 -452.45933 2.2950222 5.6691443 4.6035897 -3.3876675 -452.45933 0 1274200 -452.45933 -452.45933 -0.44008812 -0.65291834 -0.68715247 0.019806461 -452.45933 0 1274300 -452.45933 -452.45933 0.31183576 0.56688877 1.2845394 -0.9159209 -452.45933 0 1274400 -452.45933 -452.45933 0.069185699 0.20838176 -0.49056559 0.48974093 -452.45933 0 1274500 -452.45933 -452.45933 0.14547153 0.14025622 0.15323836 0.14292001 -452.45933 0 1274600 -452.45933 -452.45933 0.049259028 0.056673497 0.022726704 0.068376882 -452.45933 0 1274700 -452.45933 -452.45933 -0.009205825 -0.013918645 -0.0011833948 -0.012515435 -452.45933 0 1274800 -452.45933 -452.45933 1.5371905e-05 0.00052635583 -0.0013283714 0.00084813125 -452.45933 0 1274900 -452.45933 -452.45933 3.9685718e-05 2.5983882e-05 4.0346978e-05 5.2726294e-05 -452.45933 0 1275000 -452.45933 -452.45933 1.5348115e-07 2.9012896e-07 1.7687877e-07 -6.5642966e-09 -452.45933 0 1275100 -452.45933 -452.45933 -6.5575887e-09 -1.4920083e-08 -1.2011993e-08 7.25931e-09 -452.45933 0 1275168 -452.45933 -452.45933 -2.1231451e-09 1.0019012e-08 1.7510667e-09 -1.8139514e-08 -452.45933 0 Loop time of 2.32873 on 1 procs for 1200 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 = -452.458730949 -452.459333979 -452.459333979 Force two-norm initial, final = 0.351219 2.6367e-11 Force max component initial, final = 0.332432 1.93057e-11 Final line search alpha, max atom move = 1 1.93057e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8037 | 1.8037 | 1.8037 | 0.0 | 77.45 Neigh | 0.18406 | 0.18406 | 0.18406 | 0.0 | 7.90 Comm | 0.068578 | 0.068578 | 0.068578 | 0.0 | 2.94 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 0.06 Other | | 0.2707 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 166 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275168 -452.42893 -452.42893 -16.446292 104.08268 -284.79773 131.37617 -452.42893 0 1275200 -452.42907 -452.42907 10.178031 2.8764202 20.81077 6.8469029 -452.42907 0 1275300 -452.42908 -452.42908 -1.0950071 -2.1422679 -0.96787817 -0.17487539 -452.42908 0 1275400 -452.42908 -452.42908 -1.8814878 -4.7780219 -1.32606 0.45961833 -452.42908 0 1275500 -452.42908 -452.42908 -0.21632422 0.089092306 -0.25401225 -0.48405271 -452.42908 0 1275600 -452.42908 -452.42908 0.032598453 0.046365084 0.038101244 0.013329032 -452.42908 0 1275700 -452.42908 -452.42908 0.0047492471 0.0069852655 0.0031777027 0.0040847731 -452.42908 0 1275800 -452.42908 -452.42908 0.0014557955 0.0020318786 0.00072827965 0.0016072284 -452.42908 0 1275900 -452.42908 -452.42908 1.4200064e-06 3.4363362e-05 4.3102494e-05 -7.3205837e-05 -452.42908 0 1275923 -452.42908 -452.42908 -1.9685502e-05 -0.00011041295 6.4671381e-05 -1.3314935e-05 -452.42908 0 Loop time of 1.4157 on 1 procs for 755 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 = -452.428925952 -452.429083191 -452.429083191 Force two-norm initial, final = 0.353903 1.37359e-07 Force max component initial, final = 0.303149 1.17508e-07 Final line search alpha, max atom move = 1 1.17508e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1702 | 1.1702 | 1.1702 | 0.0 | 82.66 Neigh | 0.062322 | 0.062322 | 0.062322 | 0.0 | 4.40 Comm | 0.023662 | 0.023662 | 0.023662 | 0.0 | 1.67 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.06 Other | | 0.1584 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 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 : 1275923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275923 -452.42125 -452.42125 142.41968 373.07714 -99.867668 154.04955 -452.42125 0 1276000 -452.42145 -452.42145 1.0496776 -2.0882237 -1.6391606 6.8764171 -452.42145 0 1276100 -452.42146 -452.42146 -0.3143408 -1.0187336 -0.13605711 0.21176826 -452.42146 0 1276200 -452.42146 -452.42146 -0.8373711 -1.9196834 0.69476114 -1.287191 -452.42146 0 1276300 -452.42146 -452.42146 -0.019890367 -0.039108513 -0.03161357 0.011050982 -452.42146 0 1276400 -452.42146 -452.42146 -0.0047809507 -0.0068993828 -0.0083713711 0.0009279018 -452.42146 0 1276500 -452.42146 -452.42146 -0.0017239484 -0.0024669486 -0.0065648109 0.0038599142 -452.42146 0 1276600 -452.42146 -452.42146 -0.0001753746 3.7412034e-05 -0.00019480401 -0.00036873184 -452.42146 0 1276673 -452.42146 -452.42146 -2.5745884e-06 -2.5916457e-06 -2.7577287e-06 -2.3743908e-06 -452.42146 0 Loop time of 1.41245 on 1 procs for 750 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 = -452.421251225 -452.421456113 -452.421456113 Force two-norm initial, final = 0.444743 9.20037e-09 Force max component initial, final = 0.397119 2.93637e-09 Final line search alpha, max atom move = 1 2.93637e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0626 | 1.0626 | 1.0626 | 0.0 | 75.23 Neigh | 0.026759 | 0.026759 | 0.026759 | 0.0 | 1.89 Comm | 0.060231 | 0.060231 | 0.060231 | 0.0 | 4.26 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.013139 | 0.013139 | 0.013139 | 0.0 | 0.93 Other | | 0.2495 | | | 17.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 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 : 1276673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276673 -452.42308 -452.42308 -37.790496 -85.590648 22.095292 -49.876132 -452.42308 0 1276700 -452.42311 -452.42311 3.5978451 -0.046911595 8.4840433 2.3564036 -452.42311 0 1276800 -452.42311 -452.42311 -0.86264132 -1.0048032 -1.3240233 -0.25909741 -452.42311 0 1276900 -452.42311 -452.42311 -0.057108625 -0.19874374 -0.06164109 0.089058951 -452.42311 0 1277000 -452.42311 -452.42311 0.53629618 0.16820766 0.80584141 0.63483949 -452.42311 0 1277100 -452.42311 -452.42311 -0.0034549661 0.0011597983 0.0012163699 -0.012741067 -452.42311 0 1277200 -452.42311 -452.42311 -0.00031433927 -0.0041209519 0.0030641639 0.00011377014 -452.42311 0 1277300 -452.42311 -452.42311 0.00030314645 0.0012060943 -0.0005422206 0.00024556569 -452.42311 0 1277400 -452.42311 -452.42311 -8.997543e-05 0.0012076942 0.00083969123 -0.0023173118 -452.42311 0 1277500 -452.42311 -452.42311 -1.2833709e-06 -8.7700433e-06 -2.94094e-06 7.8608707e-06 -452.42311 0 1277600 -452.42311 -452.42311 2.1123778e-07 1.4811987e-07 1.8910863e-07 2.9648483e-07 -452.42311 0 1277700 -452.42311 -452.42311 -4.4056142e-08 -7.8252282e-08 -3.3529699e-08 -2.0386446e-08 -452.42311 0 1277704 -452.42311 -452.42311 -2.4492781e-08 -5.7032948e-08 2.9412454e-08 -4.5857848e-08 -452.42311 0 Loop time of 1.86707 on 1 procs for 1031 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 = -452.423080018 -452.423108692 -452.423108692 Force two-norm initial, final = 0.109677 8.94971e-11 Force max component initial, final = 0.0911139 6.07162e-11 Final line search alpha, max atom move = 1 6.07162e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4805 | 1.4805 | 1.4805 | 0.0 | 79.29 Neigh | 0.046526 | 0.046526 | 0.046526 | 0.0 | 2.49 Comm | 0.077252 | 0.077252 | 0.077252 | 0.0 | 4.14 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.07 Other | | 0.2613 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277704 -452.44502 -452.44502 -136.24852 -393.17279 184.38849 -199.96127 -452.44502 0 1277800 -452.44534 -452.44534 6.7222961 7.5965592 8.0579761 4.5123531 -452.44534 0 1277900 -452.44534 -452.44534 -0.78622835 -0.4682569 -0.82672086 -1.0637073 -452.44534 0 1278000 -452.44534 -452.44534 0.066428677 0.029811673 0.099182946 0.070291411 -452.44534 0 1278100 -452.44534 -452.44534 -0.046120269 -0.054730544 -0.024006261 -0.059624 -452.44534 0 1278200 -452.44534 -452.44534 -0.0061713499 0.0015038831 -0.0044590226 -0.01555891 -452.44534 0 1278300 -452.44534 -452.44534 -0.00039553972 -0.00086456935 -0.00055962897 0.00023757917 -452.44534 0 1278400 -452.44534 -452.44534 -0.0075553129 -0.012456765 -0.0067938439 -0.0034153297 -452.44534 0 1278500 -452.44534 -452.44534 -5.947058e-05 -5.6941792e-05 -5.09576e-05 -7.0512349e-05 -452.44534 0 1278551 -452.44534 -452.44534 -9.8985359e-08 1.6587647e-06 2.2287383e-06 -4.1844591e-06 -452.44534 0 Loop time of 1.60377 on 1 procs for 847 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 = -452.445017556 -452.445343963 -452.445343963 Force two-norm initial, final = 0.512146 8.2703e-09 Force max component initial, final = 0.418534 4.45422e-09 Final line search alpha, max atom move = 1 4.45422e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3471 | 1.3471 | 1.3471 | 0.0 | 84.00 Neigh | 0.08444 | 0.08444 | 0.08444 | 0.0 | 5.27 Comm | 0.042152 | 0.042152 | 0.042152 | 0.0 | 2.63 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.06 Other | | 0.1289 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278551 -452.48472 -452.48472 17.401091 52.065892 178.64217 -178.50479 -452.48472 0 1278600 -452.48492 -452.48492 -28.60319 -40.807537 13.543789 -58.545823 -452.48492 0 1278700 -452.48493 -452.48493 -2.4392856 -2.0091041 -1.817364 -3.4913886 -452.48493 0 1278800 -452.48494 -452.48494 -4.9320543 -4.6021927 -5.4098241 -4.784146 -452.48494 0 1278900 -452.48494 -452.48494 0.58600132 0.41278964 0.74705593 0.59815838 -452.48494 0 1279000 -452.48494 -452.48494 -0.041173424 -0.021603115 -0.12802879 0.026111633 -452.48494 0 1279100 -452.48494 -452.48494 -0.0030399234 -0.0036670566 0.0074014068 -0.01285412 -452.48494 0 1279138 -452.48494 -452.48494 -0.0068642728 -0.0030224518 -0.033203251 0.015632885 -452.48494 0 Loop time of 1.15451 on 1 procs for 587 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 = -452.484716013 -452.484935821 -452.484935821 Force two-norm initial, final = 0.279861 4.257e-05 Force max component initial, final = 0.190149 3.53369e-05 Final line search alpha, max atom move = 1 3.53369e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83806 | 0.83806 | 0.83806 | 0.0 | 72.59 Neigh | 0.14584 | 0.14584 | 0.14584 | 0.0 | 12.63 Comm | 0.052879 | 0.052879 | 0.052879 | 0.0 | 4.58 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.06 Other | | 0.1169 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 104 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 : 1279138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279138 -452.5311 -452.5311 -228.62818 -60.523729 -207.58438 -417.77644 -452.5311 0 1279200 -452.53205 -452.53205 -1.7809766 4.7476709 6.4984167 -16.589017 -452.53205 0 1279300 -452.53209 -452.53209 0.80715174 -3.6232007 -5.6147211 11.659377 -452.53209 0 1279400 -452.53209 -452.53209 -1.9624458 -3.4956924 -0.7887365 -1.6029086 -452.53209 0 1279500 -452.53209 -452.53209 -0.063772039 -0.0098483492 -0.097481187 -0.08398658 -452.53209 0 1279600 -452.53209 -452.53209 0.060595497 0.059489931 0.06497394 0.057322621 -452.53209 0 1279700 -452.53209 -452.53209 0.00099465449 0.00094983733 0.00063764171 0.0013964844 -452.53209 0 1279800 -452.53209 -452.53209 0.00029597642 4.4904798e-05 0.0004100239 0.00043300057 -452.53209 0 1279900 -452.53209 -452.53209 4.6264476e-07 1.0665475e-06 -1.7695116e-07 4.9833798e-07 -452.53209 0 1280000 -452.53209 -452.53209 -1.3766445e-07 -1.4626417e-07 -1.4898289e-07 -1.1774628e-07 -452.53209 0 1280015 -452.53209 -452.53209 9.1139051e-08 5.5454498e-08 9.2257541e-08 1.2570511e-07 -452.53209 0 Loop time of 1.70026 on 1 procs for 877 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 = -452.531095435 -452.532090452 -452.532090452 Force two-norm initial, final = 0.51496 1.798e-10 Force max component initial, final = 0.444686 1.33805e-10 Final line search alpha, max atom move = 1 1.33805e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3707 | 1.3707 | 1.3707 | 0.0 | 80.62 Neigh | 0.11758 | 0.11758 | 0.11758 | 0.0 | 6.92 Comm | 0.073829 | 0.073829 | 0.073829 | 0.0 | 4.34 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.06 Other | | 0.1369 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 140 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 : 1280015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280015 -452.58374 -452.58374 -123.24686 12.445745 39.687885 -421.8742 -452.58374 0 1280100 -452.58476 -452.58476 29.859433 25.473853 44.759922 19.344522 -452.58476 0 1280200 -452.58479 -452.58479 -2.2502392 -4.3819878 -6.0184572 3.6497272 -452.58479 0 1280300 -452.58479 -452.58479 -0.049084893 0.050681548 0.24126585 -0.43920207 -452.58479 0 1280400 -452.58479 -452.58479 -0.046312586 -0.083047607 -0.11838678 0.062496626 -452.58479 0 1280500 -452.58479 -452.58479 0.051133987 -0.064137709 0.093431943 0.12410773 -452.58479 0 1280517 -452.58479 -452.58479 -0.094434077 -0.17936936 -0.026728025 -0.077204851 -452.58479 0 Loop time of 1.17584 on 1 procs for 502 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 = -452.583741398 -452.584793935 -452.584793935 Force two-norm initial, final = 0.466788 0.000216288 Force max component initial, final = 0.448985 0.00019086 Final line search alpha, max atom move = 1 0.00019086 Iterations, force evaluations = 502 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81942 | 0.81942 | 0.81942 | 0.0 | 69.69 Neigh | 0.21723 | 0.21723 | 0.21723 | 0.0 | 18.47 Comm | 0.022626 | 0.022626 | 0.022626 | 0.0 | 1.92 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.05 Other | | 0.1158 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 226 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280517 -452.64307 -452.64307 -416.75495 -97.870835 -482.81439 -669.57961 -452.64307 0 1280600 -452.64587 -452.64587 -23.089538 -13.104316 -16.550275 -39.614022 -452.64587 0 1280700 -452.64593 -452.64593 -1.1131226 1.1488662 0.71129117 -5.1995253 -452.64593 0 1280800 -452.64594 -452.64594 -3.6780188 -3.7999058 4.2469523 -11.481103 -452.64594 0 1280900 -452.64594 -452.64594 -1.6960657 -4.0115048 -0.79306177 -0.28363039 -452.64594 0 1281000 -452.64595 -452.64595 -1.3118409 -0.43795254 -2.1063602 -1.3912098 -452.64595 0 1281100 -452.64595 -452.64595 0.56016113 0.67572891 0.55407674 0.45067773 -452.64595 0 1281200 -452.64595 -452.64595 -0.82030685 -1.3020259 -1.2541672 0.095272504 -452.64595 0 1281252 -452.64595 -452.64595 0.01762286 0.024784893 0.029207545 -0.0011238582 -452.64595 0 Loop time of 1.59368 on 1 procs for 735 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 = -452.643070769 -452.645946282 -452.645946282 Force two-norm initial, final = 0.906457 4.54095e-05 Force max component initial, final = 0.712535 3.10814e-05 Final line search alpha, max atom move = 1 3.10814e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0611 | 1.0611 | 1.0611 | 0.0 | 66.58 Neigh | 0.34378 | 0.34378 | 0.34378 | 0.0 | 21.57 Comm | 0.042613 | 0.042613 | 0.042613 | 0.0 | 2.67 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.05 Other | | 0.1452 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 296 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281252 -452.71012 -452.71012 -208.48976 28.575101 -304.77761 -349.26677 -452.71012 0 1281300 -452.71276 -452.71276 -40.09448 11.168893 13.672601 -145.12493 -452.71276 0 1281400 -452.71313 -452.71313 -40.850883 -41.831218 -44.24762 -36.473811 -452.71313 0 1281500 -452.7132 -452.7132 1.3936233 3.4774602 -2.5472712 3.250681 -452.7132 0 1281600 -452.71321 -452.71321 0.030386816 -0.75805663 1.4295721 -0.58035507 -452.71321 0 1281700 -452.71322 -452.71322 -0.18207141 1.6240314 1.9655927 -4.1358383 -452.71322 0 1281800 -452.71322 -452.71322 0.15969897 0.17934303 0.20782216 0.091931731 -452.71322 0 1281900 -452.71322 -452.71322 -0.01802363 -0.11641487 0.032856948 0.029487031 -452.71322 0 1282000 -452.71322 -452.71322 -0.0020657116 -0.00010633382 -0.0015315134 -0.0045592877 -452.71322 0 1282100 -452.71322 -452.71322 -0.0094119168 -0.018026729 0.0014646694 -0.01167369 -452.71322 0 1282192 -452.71322 -452.71322 -0.0073136592 -0.0027711457 -0.016778909 -0.0023909232 -452.71322 0 Loop time of 2.14035 on 1 procs for 940 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 = -452.710122598 -452.713220061 -452.713220061 Force two-norm initial, final = 0.528056 1.93284e-05 Force max component initial, final = 0.371574 1.78469e-05 Final line search alpha, max atom move = 1 1.78469e-05 Iterations, force evaluations = 940 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5291 | 1.5291 | 1.5291 | 0.0 | 71.44 Neigh | 0.3703 | 0.3703 | 0.3703 | 0.0 | 17.30 Comm | 0.072478 | 0.072478 | 0.072478 | 0.0 | 3.39 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.05 Other | | 0.1672 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 382 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282192 -452.78987 -452.78987 -683.93751 -317.18524 -251.82524 -1482.802 -452.78987 0 1282200 -452.79556 -452.79556 -11.973977 -111.13568 56.246552 18.967198 -452.79556 0 1282300 -452.79928 -452.79928 144.00166 -59.74714 149.23808 342.51404 -452.79928 0 1282400 -452.79979 -452.79979 3.7865329 -2.1196297 5.6111736 7.8680549 -452.79979 0 1282500 -452.79987 -452.79987 -2.6152918 -3.4794044 -3.0610942 -1.3053767 -452.79987 0 1282600 -452.79988 -452.79988 0.5667646 0.27828855 -0.67935528 2.1013605 -452.79988 0 1282700 -452.79988 -452.79988 -1.742831 -1.5385566 -1.5618578 -2.1280785 -452.79988 0 1282800 -452.79989 -452.79989 1.787872 2.4067114 1.6738281 1.2830766 -452.79989 0 1282900 -452.79989 -452.79989 -0.20615198 -0.20274988 0.14111083 -0.5568169 -452.79989 0 1283000 -452.79989 -452.79989 -0.017143435 -0.03742999 -0.016666394 0.0026660783 -452.79989 0 1283100 -452.79989 -452.79989 -0.0038228739 -0.005859314 -0.0017094771 -0.0038998307 -452.79989 0 1283200 -452.79989 -452.79989 -0.007106541 -0.0057544941 -0.0049715578 -0.010593571 -452.79989 0 1283300 -452.79989 -452.79989 -0.0010058829 -0.0018535734 0.00012554591 -0.0012896211 -452.79989 0 1283400 -452.79989 -452.79989 -6.6724652e-07 -2.4223205e-05 1.9741345e-05 2.4801204e-06 -452.79989 0 1283500 -452.79989 -452.79989 -9.7782348e-07 -1.5772505e-06 -6.5585647e-07 -7.0036346e-07 -452.79989 0 1283600 -452.79989 -452.79989 -2.1829429e-09 -3.7980911e-09 -1.1330306e-09 -1.6177069e-09 -452.79989 0 1283640 -452.79989 -452.79989 4.6465444e-09 -2.4223274e-09 4.1734616e-09 1.2188499e-08 -452.79989 0 Loop time of 3.0579 on 1 procs for 1448 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 = -452.789874848 -452.79988625 -452.79988625 Force two-norm initial, final = 1.66128 1.52215e-11 Force max component initial, final = 1.57707 1.29697e-11 Final line search alpha, max atom move = 1 1.29697e-11 Iterations, force evaluations = 1448 2928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.192 | 2.192 | 2.192 | 0.0 | 71.68 Neigh | 0.43872 | 0.43872 | 0.43872 | 0.0 | 14.35 Comm | 0.15154 | 0.15154 | 0.15154 | 0.0 | 4.96 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 0.06 Other | | 0.2735 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 422 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283640 -452.89687 -452.89687 -605.0702 -418.66996 -339.02998 -1057.5107 -452.89687 0 1283700 -452.90339 -452.90339 -16.49171 -21.696674 -3.9844328 -23.794022 -452.90339 0 1283800 -452.90379 -452.90379 17.49105 22.284502 21.238469 8.95018 -452.90379 0 1283900 -452.90379 -452.90379 -13.780204 -14.06168 -15.329205 -11.949725 -452.90379 0 1284000 -452.90379 -452.90379 -0.56959182 -0.66843589 -3.1810348 2.1406952 -452.90379 0 1284100 -452.9038 -452.9038 0.21105852 1.8365926 -1.8989927 0.69557559 -452.9038 0 1284200 -452.9038 -452.9038 -0.96028768 -1.80665 -0.5362218 -0.53799127 -452.9038 0 1284300 -452.9038 -452.9038 -0.054085361 -0.25328251 0.05308485 0.03794158 -452.9038 0 1284400 -452.9038 -452.9038 0.0052653705 -0.00012413092 0.0016298205 0.014290422 -452.9038 0 1284500 -452.9038 -452.9038 0.008440435 0.0074444099 0.01179067 0.0060862248 -452.9038 0 1284600 -452.9038 -452.9038 0.0048787027 -0.0066839046 0.0051383862 0.016181627 -452.9038 0 1284700 -452.9038 -452.9038 -0.0002308109 -0.0018150538 0.0010672737 5.5347415e-05 -452.9038 0 1284757 -452.9038 -452.9038 -0.0032403886 0.00068460293 -0.0056349404 -0.0047708282 -452.9038 0 Loop time of 2.25589 on 1 procs for 1117 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 = -452.896865402 -452.903796311 -452.903796311 Force two-norm initial, final = 1.29728 7.98849e-06 Force max component initial, final = 1.1242 5.98768e-06 Final line search alpha, max atom move = 1 5.98768e-06 Iterations, force evaluations = 1117 2253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.79 | 1.79 | 1.79 | 0.0 | 79.35 Neigh | 0.18431 | 0.18431 | 0.18431 | 0.0 | 8.17 Comm | 0.083315 | 0.083315 | 0.083315 | 0.0 | 3.69 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.06 Other | | 0.1967 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 232 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284757 -453.00543 -453.00543 -358.06465 -82.30347 -195.85833 -796.03214 -453.00543 0 1284800 -453.01 -453.01 -57.019655 -72.585161 -104.19351 5.7197035 -453.01 0 1284900 -453.01024 -453.01024 70.920868 54.492028 47.469175 110.8014 -453.01024 0 1285000 -453.01031 -453.01031 3.1810241 14.16355 15.999849 -20.620327 -453.01031 0 1285100 -453.01035 -453.01035 0.250066 0.45686105 0.43604038 -0.14270343 -453.01035 0 1285200 -453.01035 -453.01035 -1.2355032 0.00021306234 -1.9482807 -1.7584421 -453.01035 0 1285300 -453.01035 -453.01035 -0.65005572 -0.6150909 -0.60099735 -0.73407891 -453.01035 0 1285400 -453.01035 -453.01035 0.063479906 0.30236785 -0.063228822 -0.048699307 -453.01035 0 1285500 -453.01035 -453.01035 -0.002259963 -0.006395572 -0.0030452848 0.0026609679 -453.01035 0 1285600 -453.01035 -453.01035 -1.9573597e-05 -3.405944e-05 -2.1874508e-05 -2.7868431e-06 -453.01035 0 1285700 -453.01035 -453.01035 -2.0799283e-06 3.4312812e-05 -1.237677e-05 -2.8175827e-05 -453.01035 0 1285800 -453.01035 -453.01035 -1.0642088e-07 -1.0314557e-06 5.2665976e-08 6.595271e-07 -453.01035 0 1285900 -453.01035 -453.01035 -2.6813499e-09 -1.8372474e-09 -1.3476328e-08 7.269526e-09 -453.01035 0 1286000 -453.01035 -453.01035 1.8590155e-09 -1.3133571e-09 6.9620233e-09 -7.1619788e-11 -453.01035 0 1286063 -453.01035 -453.01035 -1.029511e-09 2.5081294e-10 -1.5839429e-09 -1.7554032e-09 -453.01035 0 Loop time of 2.87391 on 1 procs for 1306 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 = -453.005434507 -453.01034673 -453.01034673 Force two-norm initial, final = 0.914527 3.05459e-12 Force max component initial, final = 0.845918 1.86595e-12 Final line search alpha, max atom move = 1 1.86595e-12 Iterations, force evaluations = 1306 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0711 | 2.0711 | 2.0711 | 0.0 | 72.07 Neigh | 0.49635 | 0.49635 | 0.49635 | 0.0 | 17.27 Comm | 0.081495 | 0.081495 | 0.081495 | 0.0 | 2.84 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.06 Other | | 0.223 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 402 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286063 -453.1064 -453.1064 -463.6576 -347.05451 -358.61762 -685.30066 -453.1064 0 1286100 -453.11132 -453.11132 12.569214 29.209454 7.8746409 0.62354649 -453.11132 0 1286200 -453.11168 -453.11168 5.926381 13.405076 14.769653 -10.395586 -453.11168 0 1286300 -453.11171 -453.11171 -8.3439066 -6.3413841 -3.6669767 -15.023359 -453.11171 0 1286400 -453.11171 -453.11171 -0.62598509 -1.9541148 -0.23081354 0.30697301 -453.11171 0 1286500 -453.11171 -453.11171 -1.3015584 -2.1294747 0.59027743 -2.3654779 -453.11171 0 1286600 -453.11171 -453.11171 1.4469964 1.5669043 2.1235647 0.6505201 -453.11171 0 1286700 -453.11171 -453.11171 0.024701045 0.021533972 0.028098779 0.024470385 -453.11171 0 1286800 -453.11171 -453.11171 0.0038436852 0.012251429 0.015012916 -0.015733289 -453.11171 0 1286879 -453.11171 -453.11171 -0.0020633549 -0.0011385087 -0.0027124228 -0.0023391331 -453.11171 0 Loop time of 1.76983 on 1 procs for 816 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 = -453.106399916 -453.111714724 -453.111714724 Force two-norm initial, final = 0.943396 4.08084e-06 Force max component initial, final = 0.728093 2.88093e-06 Final line search alpha, max atom move = 1 2.88093e-06 Iterations, force evaluations = 816 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3602 | 1.3602 | 1.3602 | 0.0 | 76.86 Neigh | 0.2367 | 0.2367 | 0.2367 | 0.0 | 13.37 Comm | 0.047614 | 0.047614 | 0.047614 | 0.0 | 2.69 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.06 Other | | 0.1241 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 229 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286879 -453.20739 -453.20739 -148.9102 -50.62936 -187.59692 -208.50432 -453.20739 0 1286900 -453.20971 -453.20971 -62.634448 -23.758341 -39.112597 -125.0324 -453.20971 0 1287000 -453.20994 -453.20994 -5.6145537 -19.126916 12.13351 -9.8502549 -453.20994 0 1287100 -453.20996 -453.20996 -2.271822 -1.4829521 -1.9923686 -3.3401451 -453.20996 0 1287200 -453.20996 -453.20996 -1.0803979 -3.0755354 -3.6437562 3.4780981 -453.20996 0 1287300 -453.20997 -453.20997 -1.6031156 -2.7242386 -1.1375178 -0.94759048 -453.20997 0 1287400 -453.20997 -453.20997 -1.5233944 -1.4069643 1.6068094 -4.7700283 -453.20997 0 1287500 -453.20997 -453.20997 0.090627792 0.24894559 0.19994452 -0.17700673 -453.20997 0 1287600 -453.20997 -453.20997 -0.011605451 -0.061867122 0.088260158 -0.061209387 -453.20997 0 1287700 -453.20997 -453.20997 0.0029469488 0.0023345789 0.0025348988 0.0039713686 -453.20997 0 1287800 -453.20997 -453.20997 0.00042116113 0.00049889535 0.00025613724 0.0005084508 -453.20997 0 1287820 -453.20997 -453.20997 0.00015920509 -0.00016671559 8.9900398e-05 0.00055443047 -453.20997 0 Loop time of 1.97095 on 1 procs for 941 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.207386974 -453.209968211 -453.209968211 Force two-norm initial, final = 0.372344 6.47213e-07 Force max component initial, final = 0.221454 5.88905e-07 Final line search alpha, max atom move = 1 5.88905e-07 Iterations, force evaluations = 941 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 74.90 Neigh | 0.25222 | 0.25222 | 0.25222 | 0.0 | 12.80 Comm | 0.06343 | 0.06343 | 0.06343 | 0.0 | 3.22 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.06 Other | | 0.1777 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 254 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287820 -453.29402 -453.29402 -95.759463 -41.496593 -69.622604 -176.15919 -453.29402 0 1287900 -453.29592 -453.29592 41.802198 23.637907 37.697328 64.071359 -453.29592 0 1288000 -453.29595 -453.29595 -35.389375 14.627574 -51.971414 -68.824284 -453.29595 0 1288100 -453.296 -453.296 1.451096 3.3351182 -2.0392251 3.0573948 -453.296 0 1288200 -453.29601 -453.29601 -1.7498286 -0.13887595 -0.007474637 -5.1031353 -453.29601 0 1288300 -453.29601 -453.29601 -0.27025773 -0.62019508 0.15660801 -0.3471861 -453.29601 0 1288400 -453.29601 -453.29601 0.41905268 0.56384177 0.087993032 0.60532323 -453.29601 0 1288500 -453.29601 -453.29601 -0.0813617 -0.068553413 -0.021133082 -0.15439861 -453.29601 0 1288600 -453.29601 -453.29601 0.0053951293 0.0019220445 0.0092919207 0.0049714226 -453.29601 0 1288700 -453.29601 -453.29601 0.0034099846 0.005505698 0.0033067594 0.0014174965 -453.29601 0 1288800 -453.29601 -453.29601 0.0046076438 0.0041744317 -0.0015375125 0.011186012 -453.29601 0 1288900 -453.29601 -453.29601 0.0014074071 0.0010349715 0.0013919125 0.0017953375 -453.29601 0 1288952 -453.29601 -453.29601 0.00029604413 0.0010062255 -4.4283735e-05 -7.3809363e-05 -453.29601 0 Loop time of 2.38973 on 1 procs for 1132 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 = -453.294023373 -453.296007916 -453.296007916 Force two-norm initial, final = 0.276299 1.10261e-06 Force max component initial, final = 0.187074 1.06843e-06 Final line search alpha, max atom move = 1 1.06843e-06 Iterations, force evaluations = 1132 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8089 | 1.8089 | 1.8089 | 0.0 | 75.70 Neigh | 0.23017 | 0.23017 | 0.23017 | 0.0 | 9.63 Comm | 0.042006 | 0.042006 | 0.042006 | 0.0 | 1.76 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.06 Other | | 0.307 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 257 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288952 -453.35634 -453.35634 -396.47652 -375.76909 4.6562789 -818.31676 -453.35634 0 1289000 -453.35928 -453.35928 12.684706 -27.400914 -35.732669 101.1877 -453.35928 0 1289100 -453.35957 -453.35957 -4.7738562 -1.4029311 -0.43408581 -12.484552 -453.35957 0 1289200 -453.3596 -453.3596 -12.197645 -9.3419442 -10.04498 -17.206012 -453.3596 0 1289300 -453.3596 -453.3596 2.4549494 4.3063572 2.5220431 0.53644787 -453.3596 0 1289400 -453.35961 -453.35961 -6.2703505 -6.5850542 -4.6611038 -7.5648936 -453.35961 0 1289500 -453.35961 -453.35961 -1.2602519 -0.93065269 -1.3611665 -1.4889366 -453.35961 0 1289600 -453.35961 -453.35961 -0.91842137 -1.4893726 -0.88564671 -0.38024482 -453.35961 0 1289700 -453.35961 -453.35961 -0.017994677 0.062373938 0.19889313 -0.3152511 -453.35961 0 1289800 -453.35961 -453.35961 0.016960503 0.044822263 0.0060731614 -1.391667e-05 -453.35961 0 1289900 -453.35961 -453.35961 0.17537812 -0.20961711 0.3972001 0.33855137 -453.35961 0 1290000 -453.35961 -453.35961 -0.078726477 0.016763183 -0.13335668 -0.11958594 -453.35961 0 1290100 -453.35961 -453.35961 0.00054202167 -2.1841415e-05 -0.0012519931 0.0028998995 -453.35961 0 1290200 -453.35961 -453.35961 2.3230616e-06 1.8424415e-06 6.1482766e-06 -1.0215332e-06 -453.35961 0 1290300 -453.35961 -453.35961 -7.8335988e-09 -1.4391728e-08 -5.8467337e-09 -3.2623345e-09 -453.35961 0 1290301 -453.35961 -453.35961 8.5719849e-09 -1.8990166e-09 1.2033245e-08 1.5581726e-08 -453.35961 0 Loop time of 2.94518 on 1 procs for 1349 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 = -453.356335113 -453.359609608 -453.359609608 Force two-norm initial, final = 0.975448 2.32315e-11 Force max component initial, final = 0.868968 1.65502e-11 Final line search alpha, max atom move = 1 1.65502e-11 Iterations, force evaluations = 1349 2768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1876 | 2.1876 | 2.1876 | 0.0 | 74.28 Neigh | 0.39458 | 0.39458 | 0.39458 | 0.0 | 13.40 Comm | 0.11979 | 0.11979 | 0.11979 | 0.0 | 4.07 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.06 Other | | 0.2411 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 409 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290301 -453.39585 -453.39585 -209.86243 -307.2308 80.922172 -403.27867 -453.39585 0 1290400 -453.39677 -453.39677 8.405687 11.270607 11.917747 2.0287069 -453.39677 0 1290500 -453.39678 -453.39678 -0.72277245 -1.5292047 0.27827958 -0.91739218 -453.39678 0 1290600 -453.39679 -453.39679 0.22095928 0.43807853 -1.2039685 1.4287678 -453.39679 0 1290700 -453.39679 -453.39679 0.95147311 2.8183264 1.9823804 -1.9462875 -453.39679 0 1290800 -453.39679 -453.39679 0.034802018 0.027195978 -0.00056753971 0.077777617 -453.39679 0 1290900 -453.39679 -453.39679 0.020153777 0.011571544 0.033476966 0.015412822 -453.39679 0 1291000 -453.39679 -453.39679 0.033039581 0.067366394 0.0074294806 0.024322867 -453.39679 0 1291100 -453.39679 -453.39679 -0.0018734731 -0.002256895 -0.0012749528 -0.0020885716 -453.39679 0 1291200 -453.39679 -453.39679 -0.00011471407 -0.00016421417 -0.00012475968 -5.5168359e-05 -453.39679 0 1291300 -453.39679 -453.39679 -3.8213994e-05 1.7130098e-05 -0.00012326986 -8.5022251e-06 -453.39679 0 1291342 -453.39679 -453.39679 -2.0828842e-05 -2.621391e-05 -1.540336e-05 -2.0869255e-05 -453.39679 0 Loop time of 2.25885 on 1 procs for 1041 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 = -453.395854774 -453.396788279 -453.396788279 Force two-norm initial, final = 0.556381 4.03314e-08 Force max component initial, final = 0.428157 2.78322e-08 Final line search alpha, max atom move = 1 2.78322e-08 Iterations, force evaluations = 1041 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5964 | 1.5964 | 1.5964 | 0.0 | 70.67 Neigh | 0.23754 | 0.23754 | 0.23754 | 0.0 | 10.52 Comm | 0.14747 | 0.14747 | 0.14747 | 0.0 | 6.53 Output | 0.020789 | 0.020789 | 0.020789 | 0.0 | 0.92 Modify | 0.0013053 | 0.0013053 | 0.0013053 | 0.0 | 0.06 Other | | 0.2553 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 252 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291342 -453.4091 -453.4091 -96.011558 -272.82123 151.03532 -166.24877 -453.4091 0 1291400 -453.40929 -453.40929 -13.086844 -11.203774 -24.913507 -3.1432495 -453.40929 0 1291500 -453.4093 -453.4093 -2.2272192 -0.43682389 -3.2313817 -3.0134521 -453.4093 0 1291600 -453.4093 -453.4093 0.32888525 0.31083259 0.48610194 0.18972121 -453.4093 0 1291700 -453.4093 -453.4093 0.0013612223 0.19702422 0.034890726 -0.22783128 -453.4093 0 1291800 -453.4093 -453.4093 -0.039417931 -0.08124475 0.020109945 -0.057118987 -453.4093 0 1291900 -453.4093 -453.4093 -0.021150488 0.014604009 -0.043219842 -0.034835632 -453.4093 0 1291928 -453.4093 -453.4093 -0.022757979 0.0065583712 -0.059004829 -0.015827478 -453.4093 0 Loop time of 1.18748 on 1 procs for 586 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 = -453.409096901 -453.409301968 -453.409301968 Force two-norm initial, final = 0.37799 6.74246e-05 Force max component initial, final = 0.289623 6.26205e-05 Final line search alpha, max atom move = 1 6.26205e-05 Iterations, force evaluations = 586 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91817 | 0.91817 | 0.91817 | 0.0 | 77.32 Neigh | 0.08531 | 0.08531 | 0.08531 | 0.0 | 7.18 Comm | 0.032929 | 0.032929 | 0.032929 | 0.0 | 2.77 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.06 Other | | 0.1502 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 98 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 : 1291928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291928 -453.40039 -453.40039 21.61634 -205.89002 208.49048 62.24856 -453.40039 0 1292000 -453.40047 -453.40047 2.032956 2.2561584 2.243242 1.5994676 -453.40047 0 1292100 -453.40047 -453.40047 0.76201574 0.88845514 0.53481467 0.86277742 -453.40047 0 1292200 -453.40047 -453.40047 -0.22299804 -0.26851594 -0.19349766 -0.20698052 -453.40047 0 1292300 -453.40047 -453.40047 -0.066597347 -0.23855532 -0.0051786768 0.043941955 -453.40047 0 1292400 -453.40047 -453.40047 -0.021500135 -0.046962075 -0.020317256 0.0027789263 -453.40047 0 1292500 -453.40047 -453.40047 -0.028252976 -0.028216203 -0.04515882 -0.011383904 -453.40047 0 1292524 -453.40047 -453.40047 -0.0046476291 0.00050953072 -0.006237997 -0.008214421 -453.40047 0 Loop time of 1.13004 on 1 procs for 596 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 = -453.400389547 -453.400472048 -453.400472048 Force two-norm initial, final = 0.318768 1.69275e-05 Force max component initial, final = 0.22132 8.71966e-06 Final line search alpha, max atom move = 1 8.71966e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94409 | 0.94409 | 0.94409 | 0.0 | 83.54 Neigh | 0.054263 | 0.054263 | 0.054263 | 0.0 | 4.80 Comm | 0.046762 | 0.046762 | 0.046762 | 0.0 | 4.14 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.07 Other | | 0.08406 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 1292524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292524 -453.3748 -453.3748 259.27777 -94.504999 334.32738 538.01093 -453.3748 0 1292600 -453.37537 -453.37537 1.9078889 -3.5199882 0.16671457 9.0769403 -453.37537 0 1292700 -453.37538 -453.37538 -3.4655445 -2.6335512 -2.9099381 -4.8531442 -453.37538 0 1292800 -453.37539 -453.37539 -3.9892063 -2.5279605 0.26357282 -9.7032313 -453.37539 0 1292900 -453.37539 -453.37539 0.0017743398 0.013781549 0.0065550989 -0.015013628 -453.37539 0 1293000 -453.37539 -453.37539 -0.010554794 -0.031198519 -0.01795519 0.017489328 -453.37539 0 1293100 -453.37539 -453.37539 -0.000657148 0.00011591379 -0.0001465607 -0.0019407971 -453.37539 0 1293119 -453.37539 -453.37539 4.6311935e-06 0.00015440543 -0.00018124289 4.0731034e-05 -453.37539 0 Loop time of 1.09399 on 1 procs for 595 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 = -453.374797771 -453.375386593 -453.375386593 Force two-norm initial, final = 0.688359 2.62961e-07 Force max component initial, final = 0.571125 1.92378e-07 Final line search alpha, max atom move = 1 1.92378e-07 Iterations, force evaluations = 595 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8236 | 0.8236 | 0.8236 | 0.0 | 75.28 Neigh | 0.113 | 0.113 | 0.113 | 0.0 | 10.33 Comm | 0.063979 | 0.063979 | 0.063979 | 0.0 | 5.85 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.03 Modify | 0.0090587 | 0.0090587 | 0.0090587 | 0.0 | 0.83 Other | | 0.08405 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 196 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293119 -453.33741 -453.33741 242.86189 -32.696003 286.23625 475.04542 -453.33741 0 1293200 -453.33892 -453.33892 75.730135 76.603753 154.5597 -3.9730501 -453.33892 0 1293300 -453.33899 -453.33899 -1.8804297 -6.2930226 -6.7682498 7.4199833 -453.33899 0 1293400 -453.339 -453.339 -24.520574 -42.197366 -41.412982 10.048625 -453.339 0 1293500 -453.33901 -453.33901 0.38652155 0.6909551 0.70897184 -0.24036229 -453.33901 0 1293600 -453.33901 -453.33901 0.24571124 0.031005462 0.36646878 0.33965948 -453.33901 0 1293700 -453.33901 -453.33901 0.06765758 0.038313262 0.050103515 0.11455596 -453.33901 0 1293800 -453.33901 -453.33901 -0.02921113 -0.013217905 -0.014157595 -0.06025789 -453.33901 0 1293900 -453.33901 -453.33901 0.00057220507 0.0018393312 0.002132944 -0.0022556601 -453.33901 0 1294000 -453.33901 -453.33901 4.5238598e-06 -3.1413848e-05 3.9987355e-05 4.998072e-06 -453.33901 0 1294100 -453.33901 -453.33901 3.1579243e-05 3.3150054e-05 3.4483739e-05 2.7103937e-05 -453.33901 0 1294152 -453.33901 -453.33901 1.7219113e-06 2.8596635e-06 1.3562835e-06 9.4978704e-07 -453.33901 0 Loop time of 1.19309 on 1 procs for 1033 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 = -453.337406184 -453.339013832 -453.339013832 Force two-norm initial, final = 0.601614 3.52058e-09 Force max component initial, final = 0.504311 3.03716e-09 Final line search alpha, max atom move = 1 3.03716e-09 Iterations, force evaluations = 1033 2071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88058 | 0.88058 | 0.88058 | 0.0 | 73.81 Neigh | 0.12957 | 0.12957 | 0.12957 | 0.0 | 10.86 Comm | 0.050889 | 0.050889 | 0.050889 | 0.0 | 4.27 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.09 Other | | 0.1308 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 294 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294152 -453.29614 -453.29614 98.950664 6.2329184 147.3335 143.28557 -453.29614 0 1294200 -453.29683 -453.29683 5.3876944 4.6532513 -1.4023394 12.912171 -453.29683 0 1294300 -453.29685 -453.29685 31.709458 30.154416 41.898178 23.075781 -453.29685 0 1294400 -453.29686 -453.29686 -1.7528705 -1.9740777 -2.435499 -0.84903487 -453.29686 0 1294500 -453.29686 -453.29686 -0.50466171 -1.8553971 -2.23549 2.576902 -453.29686 0 1294600 -453.29686 -453.29686 1.7973058 2.1969919 2.3992672 0.7956585 -453.29686 0 1294700 -453.29686 -453.29686 0.3590879 0.49364232 0.97882749 -0.39520609 -453.29686 0 1294800 -453.29687 -453.29687 1.269947 1.9988305 1.1467003 0.66431034 -453.29687 0 1294900 -453.29687 -453.29687 -0.019525119 -0.024793616 -0.013673639 -0.020108103 -453.29687 0 1295000 -453.29687 -453.29687 -0.0066695535 0.009250498 -0.025930996 -0.0033281622 -453.29687 0 1295100 -453.29687 -453.29687 -0.0016499702 0.00236562 -0.0053348409 -0.0019806899 -453.29687 0 1295200 -453.29687 -453.29687 -0.00015418904 -0.00018218413 -9.4462061e-05 -0.00018592094 -453.29687 0 1295300 -453.29687 -453.29687 -3.1522877e-07 3.4418944e-05 -2.7608904e-05 -7.7557257e-06 -453.29687 0 1295400 -453.29687 -453.29687 -9.2198409e-08 -1.7465628e-07 -5.6111426e-08 -4.5827517e-08 -453.29687 0 1295466 -453.29687 -453.29687 -1.8097532e-08 -2.0218681e-08 -1.4106926e-08 -1.9966987e-08 -453.29687 0 Loop time of 1.8399 on 1 procs for 1314 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 = -453.296139184 -453.296866244 -453.296866244 Force two-norm initial, final = 0.242863 3.79197e-11 Force max component initial, final = 0.156437 2.14707e-11 Final line search alpha, max atom move = 1 2.14707e-11 Iterations, force evaluations = 1314 2641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4492 | 1.4492 | 1.4492 | 0.0 | 78.77 Neigh | 0.19337 | 0.19337 | 0.19337 | 0.0 | 10.51 Comm | 0.045663 | 0.045663 | 0.045663 | 0.0 | 2.48 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.08 Other | | 0.15 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 262 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295466 -453.25247 -453.25247 293.76306 105.48804 241.40554 534.39558 -453.25247 0 1295500 -453.25392 -453.25392 -89.663937 -103.38116 -149.68138 -15.929274 -453.25392 0 1295600 -453.25398 -453.25398 0.40185989 8.622012 1.1892147 -8.605647 -453.25398 0 1295700 -453.25399 -453.25399 -0.82595436 -0.30993342 -0.18008054 -1.9878491 -453.25399 0 1295800 -453.25399 -453.25399 -2.1177693 -6.247987 -4.4259611 4.3206402 -453.25399 0 1295900 -453.25399 -453.25399 -0.22050387 -0.2509508 -0.16800166 -0.24255914 -453.25399 0 1296000 -453.25399 -453.25399 0.43114936 -0.26080267 0.88180676 0.67244399 -453.25399 0 1296100 -453.25399 -453.25399 -0.11916335 0.1983889 -0.0011753603 -0.55470359 -453.25399 0 1296200 -453.25399 -453.25399 0.00058802945 0.00033194386 0.0011377799 0.00029436459 -453.25399 0 1296300 -453.25399 -453.25399 9.8342771e-05 8.9515604e-05 7.5743986e-05 0.00012976872 -453.25399 0 1296345 -453.25399 -453.25399 2.9877479e-05 2.555837e-06 3.5691658e-05 5.1384943e-05 -453.25399 0 Loop time of 1.54643 on 1 procs for 879 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 = -453.252467407 -453.253990687 -453.253990687 Force two-norm initial, final = 0.649975 6.6671e-08 Force max component initial, final = 0.567449 5.45612e-08 Final line search alpha, max atom move = 1 5.45612e-08 Iterations, force evaluations = 879 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1463 | 1.1463 | 1.1463 | 0.0 | 74.12 Neigh | 0.18481 | 0.18481 | 0.18481 | 0.0 | 11.95 Comm | 0.039081 | 0.039081 | 0.039081 | 0.0 | 2.53 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.021406 | 0.021406 | 0.021406 | 0.0 | 1.38 Other | | 0.1547 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 228 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296345 -453.21209 -453.21209 340.15398 341.01608 198.07645 481.36941 -453.21209 0 1296400 -453.214 -453.214 -25.604374 58.736385 -34.982165 -100.56734 -453.214 0 1296500 -453.21411 -453.21411 -22.73659 -26.065245 -25.847896 -16.29663 -453.21411 0 1296600 -453.21412 -453.21412 -2.0824267 -0.51749305 -0.58315547 -5.1466316 -453.21412 0 1296700 -453.21413 -453.21413 -5.2723704 -4.0001147 -3.6358556 -8.181141 -453.21413 0 1296800 -453.21413 -453.21413 3.9890148 14.135229 -1.4063386 -0.76184554 -453.21413 0 1296900 -453.21413 -453.21413 -0.83436595 0.52429744 -1.9024431 -1.1249522 -453.21413 0 1297000 -453.21413 -453.21413 -0.57651339 -0.85638125 -1.4717302 0.59857124 -453.21413 0 1297100 -453.21413 -453.21413 -0.03598666 0.015205829 0.0033292356 -0.12649504 -453.21413 0 1297200 -453.21413 -453.21413 0.0046328816 0.0013844103 0.0037767574 0.0087374772 -453.21413 0 1297300 -453.21413 -453.21413 0.0025097736 -0.0025639147 0.0045564864 0.0055367492 -453.21413 0 1297400 -453.21413 -453.21413 1.067407e-05 0.00023881078 4.4958556e-05 -0.00025174712 -453.21413 0 1297500 -453.21413 -453.21413 1.4202871e-07 1.3083432e-07 1.296085e-07 1.6564332e-07 -453.21413 0 1297600 -453.21413 -453.21413 1.0871981e-07 1.103585e-07 7.7105598e-08 1.3869533e-07 -453.21413 0 1297635 -453.21413 -453.21413 -1.3700783e-08 -3.8484561e-08 1.0190971e-08 -1.2808758e-08 -453.21413 0 Loop time of 2.25299 on 1 procs for 1290 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.21209458 -453.214130819 -453.214130819 Force two-norm initial, final = 0.675194 4.49703e-11 Force max component initial, final = 0.51119 4.08721e-11 Final line search alpha, max atom move = 1 4.08721e-11 Iterations, force evaluations = 1290 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.754 | 1.754 | 1.754 | 0.0 | 77.85 Neigh | 0.21605 | 0.21605 | 0.21605 | 0.0 | 9.59 Comm | 0.10169 | 0.10169 | 0.10169 | 0.0 | 4.51 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 0.06 Other | | 0.1797 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 310 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297635 -453.18631 -453.18631 317.33276 551.02269 108.72293 292.25265 -453.18631 0 1297700 -453.18737 -453.18737 18.99205 34.987241 -7.4222527 29.411162 -453.18737 0 1297800 -453.18742 -453.18742 -9.2994902 -1.1864023 1.937172 -28.64924 -453.18742 0 1297900 -453.18745 -453.18745 -13.02739 -15.431889 -9.8761384 -13.774144 -453.18745 0 1298000 -453.18746 -453.18746 0.52705411 1.2955704 -2.0554028 2.3409947 -453.18746 0 1298100 -453.18747 -453.18747 2.5333854 1.7224998 1.044851 4.8328053 -453.18747 0 1298200 -453.18747 -453.18747 0.62455947 -0.05344614 0.53331722 1.3938073 -453.18747 0 1298300 -453.18747 -453.18747 -0.25461389 0.62419408 0.38427848 -1.7723142 -453.18747 0 1298400 -453.18747 -453.18747 -0.10796819 -0.208494 0.035684544 -0.15109512 -453.18747 0 1298500 -453.18747 -453.18747 -0.032241376 0.0077387354 -0.092290597 -0.012172264 -453.18747 0 1298600 -453.18747 -453.18747 -0.079486421 -0.13899494 -0.037356143 -0.062108175 -453.18747 0 1298648 -453.18747 -453.18747 -0.018118671 0.0054369973 -0.032386423 -0.027406588 -453.18747 0 Loop time of 1.57644 on 1 procs for 1013 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 = -453.18631086 -453.187473022 -453.187473022 Force two-norm initial, final = 0.681828 4.68588e-05 Force max component initial, final = 0.585281 3.44164e-05 Final line search alpha, max atom move = 1 3.44164e-05 Iterations, force evaluations = 1013 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1958 | 1.1958 | 1.1958 | 0.0 | 75.86 Neigh | 0.18539 | 0.18539 | 0.18539 | 0.0 | 11.76 Comm | 0.03625 | 0.03625 | 0.03625 | 0.0 | 2.30 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.07 Other | | 0.1577 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 340 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298648 -453.17119 -453.17119 155.82753 420.20604 -6.6206928 53.897254 -453.17119 0 1298700 -453.17147 -453.17147 -6.7036811 -9.6649074 -2.8084432 -7.6376926 -453.17147 0 1298800 -453.17148 -453.17148 -4.6179414 -6.4604689 -6.8275703 -0.56578506 -453.17148 0 1298900 -453.17149 -453.17149 -0.51986942 -7.475735 2.6586538 3.2574729 -453.17149 0 1299000 -453.17149 -453.17149 -0.0010309573 0.12989088 -0.0015142769 -0.13146947 -453.17149 0 1299100 -453.17149 -453.17149 0.17928263 0.18995292 0.12522394 0.22267102 -453.17149 0 1299198 -453.17149 -453.17149 0.033662418 0.046542587 0.025641644 0.028803022 -453.17149 0 Loop time of 0.647467 on 1 procs for 550 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 = -453.171192336 -453.171490167 -453.171490167 Force two-norm initial, final = 0.454515 6.43054e-05 Force max component initial, final = 0.446431 4.94356e-05 Final line search alpha, max atom move = 1 4.94356e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49663 | 0.49663 | 0.49663 | 0.0 | 76.70 Neigh | 0.077434 | 0.077434 | 0.077434 | 0.0 | 11.96 Comm | 0.031348 | 0.031348 | 0.031348 | 0.0 | 4.84 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.08 Other | | 0.04143 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 98 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 : 1299198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299198 -453.15516 -453.15516 -62.798903 -30.865886 -73.983859 -83.546962 -453.15516 0 1299200 -453.15516 -453.15516 0.50923615 -5.7854779 -1.07669 8.3898764 -453.15516 0 1299300 -453.15521 -453.15521 3.5887638 1.8959135 1.5248413 7.3455366 -453.15521 0 1299400 -453.15521 -453.15521 -8.4440651 3.4373194 -6.301853 -22.467662 -453.15521 0 1299500 -453.15522 -453.15522 -4.9282738 -5.8507175 -5.5823308 -3.3517731 -453.15522 0 1299600 -453.15522 -453.15522 -0.11088389 -0.21266575 -0.12355317 0.003567254 -453.15522 0 1299641 -453.15522 -453.15522 0.023043317 0.026211854 0.010700376 0.03221772 -453.15522 0 Loop time of 0.43464 on 1 procs for 443 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 = -453.155160435 -453.15521954 -453.15521954 Force two-norm initial, final = 0.123845 9.05079e-05 Force max component initial, final = 0.0887681 3.42316e-05 Final line search alpha, max atom move = 1 3.42316e-05 Iterations, force evaluations = 443 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31383 | 0.31383 | 0.31383 | 0.0 | 72.20 Neigh | 0.068245 | 0.068245 | 0.068245 | 0.0 | 15.70 Comm | 0.015888 | 0.015888 | 0.015888 | 0.0 | 3.66 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.10 Other | | 0.03615 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 172 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 : 1299641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299641 -453.13587 -453.13587 -146.10684 -184.85656 -119.27311 -134.19085 -453.13587 0 1299700 -453.13598 -453.13598 21.598955 22.93991 22.678445 19.17851 -453.13598 0 1299800 -453.13599 -453.13599 -0.2525336 -1.180055 -1.206988 1.6294422 -453.13599 0 1299900 -453.13599 -453.13599 -0.024275475 0.014802752 -0.10932766 0.021698481 -453.13599 0 1300000 -453.13599 -453.13599 0.41571544 0.42414668 0.52643119 0.29656845 -453.13599 0 1300100 -453.13599 -453.13599 0.0022070847 0.0038134077 0.039528174 -0.036720327 -453.13599 0 1300200 -453.13599 -453.13599 0.0020050609 0.00070706093 0.0045363342 0.00077178748 -453.13599 0 1300241 -453.13599 -453.13599 -0.0019959755 -0.0019872594 0.00080931752 -0.0048099847 -453.13599 0 Loop time of 0.614143 on 1 procs for 600 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 = -453.1358657 -453.135986871 -453.135986871 Force two-norm initial, final = 0.276485 1.02491e-05 Force max component initial, final = 0.196401 5.11009e-06 Final line search alpha, max atom move = 1 5.11009e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46955 | 0.46955 | 0.46955 | 0.0 | 76.46 Neigh | 0.079996 | 0.079996 | 0.079996 | 0.0 | 13.03 Comm | 0.01703 | 0.01703 | 0.01703 | 0.0 | 2.77 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.09 Other | | 0.04688 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 96 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 : 1300241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300241 -453.12386 -453.12386 -300.14077 -484.13439 -172.82459 -243.46333 -453.12386 0 1300300 -453.12442 -453.12442 -0.82091953 4.2879871 5.1099848 -11.86073 -453.12442 0 1300400 -453.12445 -453.12445 0.7491902 2.5703039 0.37604806 -0.69878135 -453.12445 0 1300500 -453.12445 -453.12445 -0.31701828 -1.4015996 -1.5408148 1.9913596 -453.12445 0 1300600 -453.12445 -453.12445 2.6062661 1.52393 2.527447 3.7674213 -453.12445 0 1300700 -453.12445 -453.12445 -2.1785357 -4.225526 -1.5430929 -0.76698841 -453.12445 0 1300800 -453.12445 -453.12445 0.29392522 0.74999419 0.015240343 0.11654112 -453.12445 0 1300900 -453.12445 -453.12445 0.18774353 0.0032294007 0.29337546 0.26662574 -453.12445 0 1301000 -453.12445 -453.12445 0.039076446 0.092170176 -0.043604786 0.068663949 -453.12445 0 1301100 -453.12445 -453.12445 0.0076012771 0.01379312 -0.00021005121 0.0092207623 -453.12445 0 1301200 -453.12445 -453.12445 9.1731548e-05 -5.8724494e-06 8.0092336e-05 0.00020097476 -453.12445 0 1301300 -453.12445 -453.12445 1.4761932e-06 0.00015754684 -0.00012699849 -2.6119778e-05 -453.12445 0 1301400 -453.12445 -453.12445 4.4089689e-07 7.4735658e-08 1.0438746e-06 2.0408037e-07 -453.12445 0 1301462 -453.12445 -453.12445 8.9653388e-08 2.7042228e-08 1.7179795e-07 7.0119983e-08 -453.12445 0 Loop time of 1.83472 on 1 procs for 1221 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 = -453.123857743 -453.124453376 -453.124453376 Force two-norm initial, final = 0.610387 2.08834e-10 Force max component initial, final = 0.514325 1.82451e-10 Final line search alpha, max atom move = 1 1.82451e-10 Iterations, force evaluations = 1221 2447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4743 | 1.4743 | 1.4743 | 0.0 | 80.36 Neigh | 0.10988 | 0.10988 | 0.10988 | 0.0 | 5.99 Comm | 0.065969 | 0.065969 | 0.065969 | 0.0 | 3.60 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.06 Other | | 0.1831 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 195 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301462 -453.12542 -453.12542 -430.14304 -708.11329 -250.89399 -331.42184 -453.12542 0 1301500 -453.12651 -453.12651 50.448644 62.269472 64.182499 24.893962 -453.12651 0 1301600 -453.12658 -453.12658 -2.7214461 0.11369272 0.57654438 -8.8545755 -453.12658 0 1301700 -453.12658 -453.12658 -4.7457564 -7.2204121 -7.7751331 0.75827609 -453.12658 0 1301800 -453.12658 -453.12658 -0.070185333 0.51840112 0.31814164 -1.0470988 -453.12658 0 1301900 -453.12658 -453.12658 0.011554729 -0.25118716 0.17365155 0.1121998 -453.12658 0 1302000 -453.12658 -453.12658 -0.0065669637 -0.0067094864 0.00077227161 -0.013763676 -453.12658 0 1302096 -453.12658 -453.12658 -0.016616857 -0.043345606 0.00061315156 -0.0071181165 -453.12658 0 Loop time of 0.787138 on 1 procs for 634 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 = -453.125423152 -453.126584438 -453.126584438 Force two-norm initial, final = 0.881738 4.71992e-05 Force max component initial, final = 0.752139 4.60492e-05 Final line search alpha, max atom move = 1 4.60492e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61597 | 0.61597 | 0.61597 | 0.0 | 78.25 Neigh | 0.089635 | 0.089635 | 0.089635 | 0.0 | 11.39 Comm | 0.02078 | 0.02078 | 0.02078 | 0.0 | 2.64 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.08 Other | | 0.06005 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 226 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302096 -453.13424 -453.13424 -208.84612 -202.78745 -222.92873 -200.82218 -453.13424 0 1302100 -453.13468 -453.13468 -157.21244 -313.85657 25.162399 -182.94314 -453.13468 0 1302200 -453.13482 -453.13482 2.8733542 -2.1566706 13.612974 -2.8362412 -453.13482 0 1302300 -453.13483 -453.13483 0.1413372 -0.41866227 -2.7960297 3.6387035 -453.13483 0 1302400 -453.13483 -453.13483 0.24043869 0.20231665 0.017675972 0.50132345 -453.13483 0 1302500 -453.13483 -453.13483 0.36272268 1.4286462 0.30846338 -0.64894157 -453.13483 0 1302600 -453.13483 -453.13483 -0.014507054 -0.021959987 0.018645272 -0.040206448 -453.13483 0 1302695 -453.13483 -453.13483 0.00085801117 0.0014775148 0.00093838016 0.00015813853 -453.13483 0 Loop time of 1.00842 on 1 procs for 599 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 = -453.134242593 -453.13482604 -453.13482604 Force two-norm initial, final = 0.398042 2.25736e-06 Force max component initial, final = 0.236736 1.56893e-06 Final line search alpha, max atom move = 1 1.56893e-06 Iterations, force evaluations = 599 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75621 | 0.75621 | 0.75621 | 0.0 | 74.99 Neigh | 0.14265 | 0.14265 | 0.14265 | 0.0 | 14.15 Comm | 0.017823 | 0.017823 | 0.017823 | 0.0 | 1.77 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.06 Other | | 0.09104 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302695 -453.14263 -453.14263 -142.08638 -87.440002 -230.01067 -108.80848 -453.14263 0 1302700 -453.14298 -453.14298 188.85281 -45.872516 237.86996 374.56098 -453.14298 0 1302800 -453.14309 -453.14309 -9.5695412 -0.98271019 0.30087356 -28.026787 -453.14309 0 1302900 -453.14309 -453.14309 1.2596777 1.2734463 1.3847347 1.1208521 -453.14309 0 1303000 -453.14309 -453.14309 0.12392813 0.22482311 -0.88852985 1.0354911 -453.14309 0 1303100 -453.14309 -453.14309 -0.022104753 0.206565 -0.051700296 -0.22117896 -453.14309 0 1303200 -453.14309 -453.14309 -0.016769361 -0.030131002 -0.013829737 -0.0063473442 -453.14309 0 1303300 -453.14309 -453.14309 -0.012976407 -0.022419655 -0.013876362 -0.0026332026 -453.14309 0 1303400 -453.14309 -453.14309 -0.020739083 -0.02116497 -0.020164522 -0.020887755 -453.14309 0 1303500 -453.14309 -453.14309 0.00012595043 0.00090800351 -7.5784575e-05 -0.00045436765 -453.14309 0 1303562 -453.14309 -453.14309 2.9492272e-05 2.8488573e-05 3.1850049e-05 2.8138195e-05 -453.14309 0 Loop time of 0.832021 on 1 procs for 867 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 = -453.142625404 -453.143089507 -453.143089507 Force two-norm initial, final = 0.301269 5.63192e-08 Force max component initial, final = 0.244229 3.38195e-08 Final line search alpha, max atom move = 1 3.38195e-08 Iterations, force evaluations = 867 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70048 | 0.70048 | 0.70048 | 0.0 | 84.19 Neigh | 0.019579 | 0.019579 | 0.019579 | 0.0 | 2.35 Comm | 0.029733 | 0.029733 | 0.029733 | 0.0 | 3.57 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.08127 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 1303562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303562 -453.14806 -453.14806 -61.719296 -1.6100598 -217.83288 34.285056 -453.14806 0 1303600 -453.14834 -453.14834 1.5400928 -0.48691935 -0.37904689 5.4862446 -453.14834 0 1303700 -453.14834 -453.14834 -2.4681414 -6.5264251 -0.81143528 -0.066563834 -453.14834 0 1303800 -453.14834 -453.14834 2.7058424 2.1461524 4.7958794 1.1754955 -453.14834 0 1303900 -453.14834 -453.14834 -0.50299384 -2.4754511 1.1787031 -0.21223357 -453.14834 0 1304000 -453.14834 -453.14834 0.36684147 0.25269959 0.35726991 0.49055492 -453.14834 0 1304100 -453.14834 -453.14834 0.03134793 0.032938321 0.027725373 0.033380095 -453.14834 0 1304117 -453.14834 -453.14834 0.0015994434 -0.00096049919 -0.002836534 0.0085953633 -453.14834 0 Loop time of 0.875142 on 1 procs for 555 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.148059581 -453.14834434 -453.14834434 Force two-norm initial, final = 0.247168 1.57802e-05 Force max component initial, final = 0.23128 9.12488e-06 Final line search alpha, max atom move = 1 9.12488e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66444 | 0.66444 | 0.66444 | 0.0 | 75.92 Neigh | 0.039193 | 0.039193 | 0.039193 | 0.0 | 4.48 Comm | 0.067194 | 0.067194 | 0.067194 | 0.0 | 7.68 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.06 Other | | 0.1037 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304117 -453.15572 -453.15572 -45.313625 42.629911 -179.58147 1.010687 -453.15572 0 1304200 -453.15603 -453.15603 4.0496079 6.8263919 7.2968328 -1.9744011 -453.15603 0 1304300 -453.15605 -453.15605 2.3954175 13.362046 -2.8124853 -3.3633084 -453.15605 0 1304400 -453.15606 -453.15606 0.28403568 -0.56983902 -0.96328094 2.385227 -453.15606 0 1304500 -453.15607 -453.15607 -1.6718346 -1.991702 -2.030148 -0.99365392 -453.15607 0 1304600 -453.15608 -453.15608 0.38412857 -1.6876911 -2.0933738 4.9334507 -453.15608 0 1304700 -453.15608 -453.15608 7.5603163 3.8912599 13.448399 5.3412902 -453.15608 0 1304800 -453.15609 -453.15609 -0.062578088 0.028516842 0.066770773 -0.28302188 -453.15609 0 1304900 -453.15609 -453.15609 -0.089597264 0.17585837 -0.3472857 -0.097364463 -453.15609 0 1305000 -453.15609 -453.15609 0.091923312 0.0573987 0.14189664 0.076474594 -453.15609 0 1305100 -453.15609 -453.15609 -0.097097605 -0.15530166 -0.072501634 -0.063489526 -453.15609 0 1305200 -453.15609 -453.15609 0.0042086616 0.001669169 0.0021245203 0.0088322954 -453.15609 0 1305236 -453.15609 -453.15609 0.011876824 0.0075055689 0.01977611 0.0083487939 -453.15609 0 Loop time of 1.46447 on 1 procs for 1119 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 = -453.155715148 -453.156091237 -453.156091237 Force two-norm initial, final = 0.205842 2.41969e-05 Force max component initial, final = 0.190664 2.09984e-05 Final line search alpha, max atom move = 1 2.09984e-05 Iterations, force evaluations = 1119 2245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99494 | 0.99494 | 0.99494 | 0.0 | 67.94 Neigh | 0.18333 | 0.18333 | 0.18333 | 0.0 | 12.52 Comm | 0.072107 | 0.072107 | 0.072107 | 0.0 | 4.92 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.08 Other | | 0.2127 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 408 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305236 -453.16426 -453.16426 -51.419643 130.26983 -187.45085 -97.07791 -453.16426 0 1305300 -453.16629 -453.16629 73.875463 185.02086 188.29629 -151.69076 -453.16629 0 1305400 -453.16655 -453.16655 12.87765 5.417339 3.4213164 29.794294 -453.16655 0 1305500 -453.16664 -453.16664 31.349882 13.628508 -1.1615223 81.582659 -453.16664 0 1305600 -453.16667 -453.16667 -2.6880422 -0.69268731 0.066493172 -7.4379326 -453.16667 0 1305700 -453.16668 -453.16668 0.79478069 5.9812652 8.0667221 -11.663645 -453.16668 0 1305800 -453.1667 -453.1667 -2.9242284 -4.1680018 -4.6760757 0.071392153 -453.1667 0 1305900 -453.1667 -453.1667 -0.75031005 -2.4120329 -4.1336372 4.29474 -453.1667 0 1306000 -453.16671 -453.16671 -0.094548142 0.24525866 0.30692586 -0.83582894 -453.16671 0 1306100 -453.16671 -453.16671 -8.6756212 -9.5447641 -9.6970598 -6.7850397 -453.16671 0 1306200 -453.16671 -453.16671 -6.5366031 0.83320449 3.8020185 -24.245032 -453.16671 0 1306300 -453.16671 -453.16671 -1.165551 -1.3156663 -1.3651681 -0.81581852 -453.16671 0 1306400 -453.16671 -453.16671 1.7120837 1.8925059 1.9417081 1.3020373 -453.16671 0 1306500 -453.16671 -453.16671 0.047362916 0.15059868 -0.51886166 0.51035173 -453.16671 0 1306600 -453.16671 -453.16671 0.014199923 0.052873249 0.19792704 -0.20820052 -453.16671 0 1306700 -453.16671 -453.16671 -0.031693216 -0.05359828 -0.026583929 -0.01489744 -453.16671 0 1306800 -453.16671 -453.16671 -0.0076763335 -0.024412451 0.00067383819 0.00070961216 -453.16671 0 1306861 -453.16671 -453.16671 0.012069048 0.013629798 0.0085073778 0.01406997 -453.16671 0 Loop time of 2.12379 on 1 procs for 1625 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 = -453.16425958 -453.166712995 -453.166712995 Force two-norm initial, final = 0.279736 2.80451e-05 Force max component initial, final = 0.199011 1.49357e-05 Final line search alpha, max atom move = 1 1.49357e-05 Iterations, force evaluations = 1625 3309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.426 | 1.426 | 1.426 | 0.0 | 67.15 Neigh | 0.41423 | 0.41423 | 0.41423 | 0.0 | 19.50 Comm | 0.097968 | 0.097968 | 0.097968 | 0.0 | 4.61 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Modify | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.07 Other | | 0.1837 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 742 Dangerous builds = 595 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306861 -453.16772 -453.16772 -184.13654 112.10629 -208.86379 -455.65213 -453.16772 0 1306900 -453.16851 -453.16851 -6.7012893 28.791199 27.605801 -76.500868 -453.16851 0 1307000 -453.16897 -453.16897 -112.07004 -137.7551 -115.50889 -82.94614 -453.16897 0 1307100 -453.16909 -453.16909 -14.759311 -7.9873664 -8.0679419 -28.222625 -453.16909 0 1307200 -453.1691 -453.1691 -4.8526287 4.7940643 8.5630705 -27.915021 -453.1691 0 1307300 -453.16911 -453.16911 0.13245303 -0.099754184 -0.13300548 0.63011874 -453.16911 0 1307400 -453.16912 -453.16912 -0.20264432 0.15248242 0.11263972 -0.87305512 -453.16912 0 1307500 -453.16912 -453.16912 0.36331345 2.1486413 0.070835034 -1.129536 -453.16912 0 1307600 -453.16912 -453.16912 -2.1806528 -1.9282268 -3.0004563 -1.6132753 -453.16912 0 1307700 -453.16912 -453.16912 -0.0048508322 -0.0045032325 0.0081726572 -0.018221921 -453.16912 0 1307800 -453.16912 -453.16912 0.012927889 0.018651012 0.0053748302 0.014757823 -453.16912 0 1307900 -453.16912 -453.16912 0.0098396318 0.012138328 0.0044185737 0.012961993 -453.16912 0 1308000 -453.16912 -453.16912 -0.00011069607 0.0023977172 -0.0017964609 -0.00093334455 -453.16912 0 1308100 -453.16912 -453.16912 -6.8770911e-07 -1.3811367e-06 -1.0094775e-06 3.2748695e-07 -453.16912 0 1308200 -453.16912 -453.16912 1.1523685e-06 6.7321667e-07 1.4627215e-06 1.3211673e-06 -453.16912 0 1308300 -453.16912 -453.16912 -8.2571372e-08 -7.8460713e-08 -4.7030244e-08 -1.2222316e-07 -453.16912 0 1308400 -453.16912 -453.16912 -3.479965e-09 -1.3850159e-09 -6.1624827e-09 -2.8923963e-09 -453.16912 0 1308401 -453.16912 -453.16912 7.181965e-09 8.5509807e-09 1.1116159e-09 1.1883299e-08 -453.16912 0 Loop time of 1.93787 on 1 procs for 1540 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 = -453.167721743 -453.169118279 -453.169118279 Force two-norm initial, final = 0.547664 1.73036e-11 Force max component initial, final = 0.483794 1.26221e-11 Final line search alpha, max atom move = 1 1.26221e-11 Iterations, force evaluations = 1540 3106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4047 | 1.4047 | 1.4047 | 0.0 | 72.49 Neigh | 0.26893 | 0.26893 | 0.26893 | 0.0 | 13.88 Comm | 0.060549 | 0.060549 | 0.060549 | 0.0 | 3.12 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.02 Modify | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 0.08 Other | | 0.2019 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 448 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308401 -453.1672 -453.1672 413.31492 543.86922 -56.033344 752.10889 -453.1672 0 1308500 -453.16984 -453.16984 12.825636 8.1048629 5.1185386 25.253507 -453.16984 0 1308600 -453.1699 -453.1699 2.1403145 -0.69759087 -1.3552866 8.4738209 -453.1699 0 1308700 -453.1699 -453.1699 -1.6310871 -0.83560075 -0.51203487 -3.5456256 -453.1699 0 1308800 -453.1699 -453.1699 0.46274149 0.29359813 0.17987556 0.91475078 -453.1699 0 1308900 -453.1699 -453.1699 -0.31612435 -0.33061849 -0.21231177 -0.40544279 -453.1699 0 1309000 -453.1699 -453.1699 -0.52185193 -0.51566868 -0.19346633 -0.8564208 -453.1699 0 1309100 -453.1699 -453.1699 -0.082665427 -0.044564338 -0.10013491 -0.10329703 -453.1699 0 1309200 -453.1699 -453.1699 -0.00072666831 -0.0012902125 -0.00075038384 -0.00013940855 -453.1699 0 1309300 -453.1699 -453.1699 -1.9096624e-05 -2.8856876e-05 2.4911737e-05 -5.3344734e-05 -453.1699 0 1309400 -453.1699 -453.1699 -1.9989638e-07 -1.0119358e-06 3.3748429e-06 -2.9625962e-06 -453.1699 0 1309401 -453.1699 -453.1699 6.7304324e-07 4.2817955e-07 6.8693186e-07 9.0401831e-07 -453.1699 0 Loop time of 1.45807 on 1 procs for 1000 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 = -453.167196214 -453.169904509 -453.169904509 Force two-norm initial, final = 0.995252 1.63952e-09 Force max component initial, final = 0.798359 9.59446e-10 Final line search alpha, max atom move = 1 9.59446e-10 Iterations, force evaluations = 1000 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1654 | 1.1654 | 1.1654 | 0.0 | 79.92 Neigh | 0.12733 | 0.12733 | 0.12733 | 0.0 | 8.73 Comm | 0.040119 | 0.040119 | 0.040119 | 0.0 | 2.75 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.07 Other | | 0.1241 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 274 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309401 -453.14991 -453.14991 5.9093927 205.16036 -41.345838 -146.08635 -453.14991 0 1309500 -453.15041 -453.15041 -1.9698202 0.66585496 3.4342655 -10.009581 -453.15041 0 1309600 -453.15041 -453.15041 1.6638464 1.5841836 -0.41526123 3.8226169 -453.15041 0 1309700 -453.15041 -453.15041 1.7536246 0.41043962 2.7089237 2.1415105 -453.15041 0 1309800 -453.15041 -453.15041 0.086022504 0.19281044 0.092147767 -0.026890692 -453.15041 0 1309900 -453.15041 -453.15041 -0.19667274 0.063966872 -0.29199402 -0.36199108 -453.15041 0 1310000 -453.15041 -453.15041 0.044150099 0.060248304 0.016186946 0.056015047 -453.15041 0 1310100 -453.15041 -453.15041 0.0056960562 0.0047923751 0.00093151764 0.011364276 -453.15041 0 1310193 -453.15041 -453.15041 -1.2759524e-06 -5.9050649e-07 2.2950688e-07 -3.4668576e-06 -453.15041 0 Loop time of 1.25143 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 = -453.149912728 -453.150412049 -453.150412049 Force two-norm initial, final = 0.289841 1.38304e-08 Force max component initial, final = 0.217824 3.68137e-09 Final line search alpha, max atom move = 1 3.68137e-09 Iterations, force evaluations = 792 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96799 | 0.96799 | 0.96799 | 0.0 | 77.35 Neigh | 0.11003 | 0.11003 | 0.11003 | 0.0 | 8.79 Comm | 0.046141 | 0.046141 | 0.046141 | 0.0 | 3.69 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.06 Other | | 0.1264 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 141 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310193 -453.10523 -453.10523 278.75503 313.77178 64.565502 457.92781 -453.10523 0 1310200 -453.1067 -453.1067 -382.64882 -133.71828 -525.02707 -489.20111 -453.1067 0 1310300 -453.10713 -453.10713 13.173256 24.433961 -35.709966 50.795772 -453.10713 0 1310400 -453.10716 -453.10716 -3.1402129 1.9199517 0.42547815 -11.766068 -453.10716 0 1310500 -453.10716 -453.10716 4.5752729 1.3573966 4.0640387 8.3043833 -453.10716 0 1310600 -453.10716 -453.10716 -1.6596198 -3.7913132 -0.015095372 -1.1724507 -453.10716 0 1310700 -453.10717 -453.10717 -0.76165564 -1.2517859 -0.36831957 -0.66486145 -453.10717 0 1310800 -453.10717 -453.10717 -0.00091130227 0.0047227115 -0.0026900673 -0.0047665511 -453.10717 0 1310889 -453.10717 -453.10717 0.000209833 -9.4929776e-05 -0.00042866298 0.0011530918 -453.10717 0 Loop time of 0.758739 on 1 procs for 696 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 = -453.105225972 -453.107165089 -453.107165089 Force two-norm initial, final = 0.621276 1.42075e-06 Force max component initial, final = 0.486195 1.2242e-06 Final line search alpha, max atom move = 1 1.2242e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57861 | 0.57861 | 0.57861 | 0.0 | 76.26 Neigh | 0.099286 | 0.099286 | 0.099286 | 0.0 | 13.09 Comm | 0.023894 | 0.023894 | 0.023894 | 0.0 | 3.15 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.09 Other | | 0.05611 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 249 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310889 -453.03931 -453.03931 394.90261 315.69751 165.77011 703.24019 -453.03931 0 1310900 -453.04206 -453.04206 8.5311975 -35.633044 -22.134756 83.361393 -453.04206 0 1311000 -453.04287 -453.04287 -17.507173 -17.823181 -16.425707 -18.27263 -453.04287 0 1311100 -453.04291 -453.04291 -2.3898044 -1.2029083 0.94003468 -6.9065395 -453.04291 0 1311200 -453.04292 -453.04292 2.2268066 2.2307796 2.4833961 1.9662441 -453.04292 0 1311300 -453.04293 -453.04293 2.0246013 -2.3176096 0.18201919 8.2093943 -453.04293 0 1311400 -453.04293 -453.04293 -0.72670123 -1.1760336 -0.4351819 -0.56888817 -453.04293 0 1311500 -453.04293 -453.04293 -0.013666453 -0.074787283 0.0034782786 0.030309645 -453.04293 0 1311538 -453.04293 -453.04293 -0.037299926 -0.025058252 -0.035978059 -0.050863467 -453.04293 0 Loop time of 0.716571 on 1 procs for 649 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 = -453.039310781 -453.042926871 -453.042926871 Force two-norm initial, final = 0.871169 7.1826e-05 Force max component initial, final = 0.746761 5.40048e-05 Final line search alpha, max atom move = 1 5.40048e-05 Iterations, force evaluations = 649 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49873 | 0.49873 | 0.49873 | 0.0 | 69.60 Neigh | 0.12924 | 0.12924 | 0.12924 | 0.0 | 18.04 Comm | 0.035669 | 0.035669 | 0.035669 | 0.0 | 4.98 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.09 Other | | 0.05212 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 256 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311538 -452.96132 -452.96132 618.5929 503.63197 376.53315 975.61356 -452.96132 0 1311600 -452.96758 -452.96758 113.88803 327.92147 167.45579 -153.71318 -452.96758 0 1311700 -452.968 -452.968 6.5507794 -6.9260504 -9.0435169 35.621905 -452.968 0 1311800 -452.96803 -452.96803 -9.6787638 -13.908789 -0.33310535 -14.794397 -452.96803 0 1311900 -452.96804 -452.96804 1.157786 1.0497146 0.69104457 1.7325988 -452.96804 0 1312000 -452.96804 -452.96804 -0.4596018 -0.39258934 -0.95564482 -0.030571237 -452.96804 0 1312100 -452.96804 -452.96804 -0.0224043 -0.022402702 -0.0082609951 -0.036549204 -452.96804 0 1312200 -452.96804 -452.96804 0.00013965067 0.0047952525 -0.011479687 0.0071033862 -452.96804 0 1312300 -452.96804 -452.96804 0.016267704 0.017014546 0.01004338 0.021745186 -452.96804 0 1312339 -452.96804 -452.96804 -0.011921545 -0.0080263707 -0.017030763 -0.010707501 -452.96804 0 Loop time of 1.08121 on 1 procs for 801 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 = -452.96132407 -452.96804109 -452.96804109 Force two-norm initial, final = 1.26992 2.45503e-05 Force max component initial, final = 1.03623 1.80959e-05 Final line search alpha, max atom move = 1 1.80959e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82047 | 0.82047 | 0.82047 | 0.0 | 75.88 Neigh | 0.13074 | 0.13074 | 0.13074 | 0.0 | 12.09 Comm | 0.027757 | 0.027757 | 0.027757 | 0.0 | 2.57 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.07 Other | | 0.1014 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 327 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312339 -452.88451 -452.88451 447.69299 112.65005 218.55324 1011.8757 -452.88451 0 1312400 -452.89145 -452.89145 -23.319598 -0.92007629 -3.1293874 -65.909332 -452.89145 0 1312500 -452.89171 -452.89171 -26.349822 -18.058803 -18.938455 -42.052209 -452.89171 0 1312600 -452.89187 -452.89187 -4.2815298 -5.1882673 -2.8452189 -4.8111034 -452.89187 0 1312700 -452.89189 -452.89189 3.6385964 0.98278622 1.2374597 8.6955432 -452.89189 0 1312800 -452.89189 -452.89189 0.10320102 -0.85049429 -0.74805359 1.9081509 -452.89189 0 1312900 -452.89189 -452.89189 0.76591539 0.44027112 0.48088331 1.3765917 -452.89189 0 1313000 -452.89189 -452.89189 -0.28450216 -0.35399993 -0.27380059 -0.22570596 -452.89189 0 1313100 -452.89189 -452.89189 -0.015616415 -0.051720492 -0.019820371 0.024691618 -452.89189 0 1313200 -452.89189 -452.89189 0.027864955 0.016323421 0.049215367 0.018056077 -452.89189 0 1313300 -452.89189 -452.89189 0.053277974 0.17053591 -0.044385708 0.033683724 -452.89189 0 1313400 -452.89189 -452.89189 0.013522048 0.012713643 0.013036369 0.014816132 -452.89189 0 1313500 -452.89189 -452.89189 0.0003221051 -0.010587 0.0035990354 0.0079542801 -452.89189 0 1313600 -452.89189 -452.89189 0.0019955057 0.0040643424 -0.0011812497 0.0031034244 -452.89189 0 1313700 -452.89189 -452.89189 0.00040111603 0.0028786352 -0.00076399435 -0.00091129274 -452.89189 0 1313800 -452.89189 -452.89189 0.00094684089 0.00034147628 0.00083503347 0.0016640129 -452.89189 0 1313900 -452.89189 -452.89189 1.3330388e-05 1.3915047e-05 1.1821347e-05 1.425477e-05 -452.89189 0 1314000 -452.89189 -452.89189 1.1661957e-07 4.1413203e-08 2.4378023e-07 6.4665284e-08 -452.89189 0 1314013 -452.89189 -452.89189 -2.0179911e-07 -1.5215777e-07 -2.5688516e-07 -1.9635439e-07 -452.89189 0 Loop time of 2.39597 on 1 procs for 1674 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 = -452.884508924 -452.891894454 -452.891894454 Force two-norm initial, final = 1.14114 3.81563e-10 Force max component initial, final = 1.07519 2.73048e-10 Final line search alpha, max atom move = 1 2.73048e-10 Iterations, force evaluations = 1674 3351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8745 | 1.8745 | 1.8745 | 0.0 | 78.24 Neigh | 0.22195 | 0.22195 | 0.22195 | 0.0 | 9.26 Comm | 0.077337 | 0.077337 | 0.077337 | 0.0 | 3.23 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.07 Other | | 0.2203 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 532 Dangerous builds = 438 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314013 -452.80659 -452.80659 487.69434 269.07502 268.39629 925.61172 -452.80659 0 1314100 -452.81286 -452.81286 -89.196342 -205.09736 -41.600822 -20.890846 -452.81286 0 1314200 -452.813 -452.813 -7.1998209 -8.6732166 -8.6841781 -4.2420679 -452.813 0 1314300 -452.81301 -452.81301 -1.0343602 5.1506966 -3.3584908 -4.8952863 -452.81301 0 1314400 -452.81301 -452.81301 -0.27023061 0.86986652 0.43764003 -2.1181984 -452.81301 0 1314500 -452.81301 -452.81301 0.19579887 0.29018326 0.28844004 0.0087733123 -452.81301 0 1314600 -452.81301 -452.81301 -0.4417292 -0.47751079 -0.35574442 -0.4919324 -452.81301 0 1314700 -452.81301 -452.81301 -0.029229586 -0.056285936 -0.04816308 0.016760259 -452.81301 0 1314775 -452.81301 -452.81301 -0.0023250682 -0.0091303742 0.004464216 -0.0023090463 -452.81301 0 Loop time of 1.13796 on 1 procs for 762 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.806585045 -452.813014718 -452.813014718 Force two-norm initial, final = 1.10066 1.30816e-05 Force max component initial, final = 0.983877 9.70875e-06 Final line search alpha, max atom move = 1 9.70875e-06 Iterations, force evaluations = 762 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.695 | 0.695 | 0.695 | 0.0 | 61.07 Neigh | 0.26849 | 0.26849 | 0.26849 | 0.0 | 23.59 Comm | 0.077412 | 0.077412 | 0.077412 | 0.0 | 6.80 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.07 Other | | 0.09615 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 286 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314775 -452.73637 -452.73637 504.98393 333.42889 300.7453 880.7776 -452.73637 0 1314800 -452.74063 -452.74063 173.47153 128.04423 181.72041 210.64995 -452.74063 0 1314900 -452.74095 -452.74095 -29.598657 -35.88605 -34.99451 -17.915411 -452.74095 0 1315000 -452.74101 -452.74101 -0.24286464 0.30544853 -0.71818414 -0.31585831 -452.74101 0 1315100 -452.74102 -452.74102 0.29332487 0.35140175 0.2570182 0.27155467 -452.74102 0 1315200 -452.74102 -452.74102 0.73953753 0.35442513 1.4331047 0.43108277 -452.74102 0 1315300 -452.74102 -452.74102 0.011291322 0.016057196 0.012337075 0.005479695 -452.74102 0 1315400 -452.74102 -452.74102 -0.084616884 -0.049001616 -0.045596407 -0.15925263 -452.74102 0 1315500 -452.74102 -452.74102 -0.001651338 -0.0048214159 0.0090125437 -0.0091451419 -452.74102 0 1315600 -452.74102 -452.74102 -6.4244523e-05 0.0013173244 -0.0010484004 -0.00046165758 -452.74102 0 1315700 -452.74102 -452.74102 -1.3683693e-06 1.0648906e-06 -5.3958615e-06 2.2586315e-07 -452.74102 0 1315799 -452.74102 -452.74102 3.9597162e-10 2.50348e-07 -3.3769749e-07 8.8537405e-08 -452.74102 0 Loop time of 1.61433 on 1 procs for 1024 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 = -452.736374822 -452.741015775 -452.741015775 Force two-norm initial, final = 1.08589 8.3158e-10 Force max component initial, final = 0.936489 3.59156e-10 Final line search alpha, max atom move = 1 3.59156e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2431 | 1.2431 | 1.2431 | 0.0 | 77.00 Neigh | 0.11291 | 0.11291 | 0.11291 | 0.0 | 6.99 Comm | 0.07567 | 0.07567 | 0.07567 | 0.0 | 4.69 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.07 Other | | 0.1813 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 244 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315799 -452.75194 -452.75194 111.47752 126.19931 227.46103 -19.227783 -452.75194 0 1315800 -452.75195 -452.75195 -83.208913 -79.78872 4.7399509 -174.57797 -452.75195 0 1315900 -452.75196 -452.75196 0.054765094 -0.39349128 -0.2878828 0.84566936 -452.75196 0 1316000 -452.75196 -452.75196 0.42925853 0.27646804 0.67146975 0.33983779 -452.75196 0 1316100 -452.75196 -452.75196 0.055461963 -0.027044923 0.092107677 0.10132313 -452.75196 0 1316200 -452.75196 -452.75196 0.0089126411 0.010309722 0.0098547355 0.0065734663 -452.75196 0 1316300 -452.75196 -452.75196 2.0603133e-06 -1.7072263e-05 1.8923848e-05 4.3293539e-06 -452.75196 0 1316400 -452.75196 -452.75196 4.9180712e-08 1.3584584e-07 3.477775e-08 -2.3081455e-08 -452.75196 0 1316500 -452.75196 -452.75196 1.0445087e-07 1.2676681e-07 6.1400878e-08 1.2518491e-07 -452.75196 0 1316600 -452.75196 -452.75196 2.9340473e-09 2.1576324e-09 1.4589548e-08 -7.945038e-09 -452.75196 0 1316636 -452.75196 -452.75196 1.1436692e-08 3.6234118e-08 1.4796042e-08 -1.6720084e-08 -452.75196 0 Loop time of 1.09171 on 1 procs for 837 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 = -452.751939837 -452.751959544 -452.751959544 Force two-norm initial, final = 0.277485 4.58651e-11 Force max component initial, final = 0.241918 3.85383e-11 Final line search alpha, max atom move = 1 3.85383e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92683 | 0.92683 | 0.92683 | 0.0 | 84.90 Neigh | 0.0069568 | 0.0069568 | 0.0069568 | 0.0 | 0.64 Comm | 0.040484 | 0.040484 | 0.040484 | 0.0 | 3.71 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.08 Other | | 0.1164 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316636 -452.68174 -452.68174 327.70513 -52.215756 320.01334 715.3178 -452.68174 0 1316700 -452.68481 -452.68481 12.236084 -21.276549 -60.435485 118.42029 -452.68481 0 1316800 -452.68494 -452.68494 7.9193835 6.302773 6.7065542 10.748823 -452.68494 0 1316900 -452.68494 -452.68494 2.958309 1.3914071 2.5112168 4.9723032 -452.68494 0 1317000 -452.68494 -452.68494 -0.31295673 -1.0739105 -0.1875081 0.32254836 -452.68494 0 1317100 -452.68494 -452.68494 0.025959386 0.11270071 -0.047100846 0.012278297 -452.68494 0 1317151 -452.68494 -452.68494 -0.0012863886 -0.0039610398 0.0039342161 -0.0038323422 -452.68494 0 Loop time of 0.501436 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 = -452.681737516 -452.684942917 -452.684942917 Force two-norm initial, final = 0.863095 1.35923e-05 Force max component initial, final = 0.760822 4.21533e-06 Final line search alpha, max atom move = 1 4.21533e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36279 | 0.36279 | 0.36279 | 0.0 | 72.35 Neigh | 0.074121 | 0.074121 | 0.074121 | 0.0 | 14.78 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 3.74 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.11 Other | | 0.04511 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 173 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317151 -452.62118 -452.62118 297.02474 60.822733 185.88782 644.36367 -452.62118 0 1317200 -452.62355 -452.62355 44.612225 41.19337 11.069041 81.574263 -452.62355 0 1317300 -452.62368 -452.62368 18.483154 -5.8881893 45.104348 16.233304 -452.62368 0 1317400 -452.62369 -452.62369 -0.72526373 -0.57606124 -0.49470869 -1.1050213 -452.62369 0 1317500 -452.62369 -452.62369 -0.30727827 -0.28471523 -0.13057997 -0.50653961 -452.62369 0 1317600 -452.62369 -452.62369 0.33156185 0.17485008 0.21474783 0.60508764 -452.62369 0 1317700 -452.62369 -452.62369 0.11272774 0.15102452 0.030422438 0.15673627 -452.62369 0 1317800 -452.62369 -452.62369 0.00091574821 0.0013961635 0.00026467469 0.0010864064 -452.62369 0 1317900 -452.62369 -452.62369 -7.976664e-05 0.00036644689 -0.00083826031 0.0002325135 -452.62369 0 1317953 -452.62369 -452.62369 1.5853054e-07 -4.0732458e-06 -2.0497453e-08 4.5693348e-06 -452.62369 0 Loop time of 0.88857 on 1 procs for 802 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 = -452.62117726 -452.62369288 -452.62369288 Force two-norm initial, final = 0.741979 7.39708e-09 Force max component initial, final = 0.685509 4.8607e-09 Final line search alpha, max atom move = 1 4.8607e-09 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68267 | 0.68267 | 0.68267 | 0.0 | 76.83 Neigh | 0.10498 | 0.10498 | 0.10498 | 0.0 | 11.81 Comm | 0.02731 | 0.02731 | 0.02731 | 0.0 | 3.07 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.09 Other | | 0.07262 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 182 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317953 -452.56622 -452.56622 231.80997 71.601504 91.524997 532.30341 -452.56622 0 1318000 -452.56759 -452.56759 -77.76041 -79.078619 -98.351804 -55.850807 -452.56759 0 1318100 -452.56769 -452.56769 -3.9826562 -2.894421 -4.0262832 -5.0272644 -452.56769 0 1318200 -452.56769 -452.56769 -1.6191864 1.6136728 -4.1453022 -2.3259299 -452.56769 0 1318300 -452.56769 -452.56769 -0.29602596 -0.32429533 0.28118599 -0.84496854 -452.56769 0 1318400 -452.56769 -452.56769 -0.034449255 -0.056028466 -0.022410625 -0.024908673 -452.56769 0 1318500 -452.56769 -452.56769 0.0043455525 0.029305731 -0.0078424697 -0.0084266039 -452.56769 0 1318600 -452.56769 -452.56769 -0.007662402 -0.0010480594 -0.013024927 -0.0089142195 -452.56769 0 1318700 -452.56769 -452.56769 0.0032524235 0.014430877 0.0015855235 -0.0062591297 -452.56769 0 1318800 -452.56769 -452.56769 0.0049524652 0.00099437023 0.0059872004 0.0078758249 -452.56769 0 1318888 -452.56769 -452.56769 0.0004684375 0.0003753585 0.00066796285 0.00036199114 -452.56769 0 Loop time of 1.56534 on 1 procs for 935 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 = -452.566217085 -452.567692966 -452.567692966 Force two-norm initial, final = 0.600488 9.45607e-07 Force max component initial, final = 0.566406 7.10897e-07 Final line search alpha, max atom move = 1 7.10897e-07 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2474 | 1.2474 | 1.2474 | 0.0 | 79.69 Neigh | 0.1191 | 0.1191 | 0.1191 | 0.0 | 7.61 Comm | 0.028603 | 0.028603 | 0.028603 | 0.0 | 1.83 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.06 Other | | 0.1692 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 210 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318888 -452.51625 -452.51625 168.09447 17.758999 71.742809 414.78161 -452.51625 0 1318900 -452.51702 -452.51702 -27.753606 26.206327 65.236577 -174.70372 -452.51702 0 1319000 -452.51726 -452.51726 19.263341 14.914614 22.87923 19.996178 -452.51726 0 1319100 -452.51727 -452.51727 0.082591144 -4.692272 -3.3534061 8.2934515 -452.51727 0 1319200 -452.51727 -452.51727 0.22401943 -0.22399993 0.55213321 0.34392501 -452.51727 0 1319300 -452.51727 -452.51727 -0.020047948 -0.10018828 -0.055424881 0.095469317 -452.51727 0 1319400 -452.51727 -452.51727 -0.029744555 -0.085069019 -0.016111938 0.011947291 -452.51727 0 1319500 -452.51727 -452.51727 -0.011996303 -0.01819544 0.021406898 -0.039200366 -452.51727 0 1319506 -452.51727 -452.51727 -0.036351544 -0.016976034 -0.045210616 -0.046867981 -452.51727 0 Loop time of 1.02521 on 1 procs for 618 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 = -452.516246195 -452.517270324 -452.517270324 Force two-norm initial, final = 0.464776 7.2591e-05 Force max component initial, final = 0.441402 4.98722e-05 Final line search alpha, max atom move = 1 4.98722e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69743 | 0.69743 | 0.69743 | 0.0 | 68.03 Neigh | 0.17376 | 0.17376 | 0.17376 | 0.0 | 16.95 Comm | 0.020237 | 0.020237 | 0.020237 | 0.0 | 1.97 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.06 Other | | 0.1331 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 183 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319506 -452.47691 -452.47691 -67.956249 -108.09579 -272.01494 176.24199 -452.47691 0 1319600 -452.4771 -452.4771 0.20239296 4.5795927 -1.9837589 -1.988655 -452.4771 0 1319700 -452.47711 -452.47711 1.1656119 2.6616417 -1.5268059 2.3619998 -452.47711 0 1319800 -452.47711 -452.47711 0.026344509 0.035163167 -0.017499413 0.061369774 -452.47711 0 1319900 -452.47711 -452.47711 -0.097676384 -0.15548612 -0.073271156 -0.064271877 -452.47711 0 1320000 -452.47711 -452.47711 -0.037981113 -0.060641764 -0.054180548 0.00087897085 -452.47711 0 1320100 -452.47711 -452.47711 -0.023485612 0.0023546376 -0.044957295 -0.027854179 -452.47711 0 1320200 -452.47711 -452.47711 -0.017065487 -0.036276399 -0.0088269053 -0.0060931571 -452.47711 0 1320230 -452.47711 -452.47711 -0.003771541 -0.0025012841 0.00026452586 -0.0090778649 -452.47711 0 Loop time of 0.806998 on 1 procs for 724 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 = -452.476905024 -452.477106563 -452.477106563 Force two-norm initial, final = 0.367052 2.04293e-05 Force max component initial, final = 0.289507 9.65972e-06 Final line search alpha, max atom move = 1 9.65972e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61233 | 0.61233 | 0.61233 | 0.0 | 75.88 Neigh | 0.092928 | 0.092928 | 0.092928 | 0.0 | 11.52 Comm | 0.019372 | 0.019372 | 0.019372 | 0.0 | 2.40 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.08158 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320230 -452.45051 -452.45051 95.69154 194.44078 -112.23337 204.8672 -452.45051 0 1320300 -452.45076 -452.45076 -11.933193 -9.970723 -17.174046 -8.6548093 -452.45076 0 1320400 -452.45077 -452.45077 0.48455192 1.7323863 0.54243906 -0.82116961 -452.45077 0 1320500 -452.45077 -452.45077 -3.4382841 -4.8503377 -3.3783803 -2.0861344 -452.45077 0 1320600 -452.45077 -452.45077 0.14883773 0.18830299 0.35899593 -0.10078574 -452.45077 0 1320700 -452.45077 -452.45077 0.01064069 0.02619512 0.017329574 -0.011602623 -452.45077 0 1320766 -452.45077 -452.45077 0.0093650987 0.00066981107 0.011408489 0.016016996 -452.45077 0 Loop time of 0.438947 on 1 procs for 536 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 = -452.450507115 -452.450769362 -452.450769362 Force two-norm initial, final = 0.328759 2.16571e-05 Force max component initial, final = 0.218037 1.70463e-05 Final line search alpha, max atom move = 1 1.70463e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34089 | 0.34089 | 0.34089 | 0.0 | 77.66 Neigh | 0.042039 | 0.042039 | 0.042039 | 0.0 | 9.58 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 3.48 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.11 Other | | 0.04016 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 108 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320766 -452.44457 -452.44457 183.88498 405.30532 -33.306581 179.6562 -452.44457 0 1320800 -452.44479 -452.44479 -38.795015 -48.540571 -47.707079 -20.137394 -452.44479 0 1320900 -452.44481 -452.44481 2.9045743 2.4714755 3.7260151 2.5162322 -452.44481 0 1321000 -452.44481 -452.44481 0.026723387 -0.6064171 -0.68249726 1.3690845 -452.44481 0 1321100 -452.44481 -452.44481 0.12668355 -0.037175169 -0.061704846 0.47893067 -452.44481 0 1321200 -452.44481 -452.44481 0.0053304651 0.019617841 0.0051887067 -0.0088151528 -452.44481 0 1321257 -452.44481 -452.44481 0.018889534 0.020979579 0.016562673 0.019126349 -452.44481 0 Loop time of 0.784993 on 1 procs for 491 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 = -452.444567289 -452.44480926 -452.44480926 Force two-norm initial, final = 0.475968 3.86276e-05 Force max component initial, final = 0.431388 2.23254e-05 Final line search alpha, max atom move = 1 2.23254e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64294 | 0.64294 | 0.64294 | 0.0 | 81.90 Neigh | 0.084189 | 0.084189 | 0.084189 | 0.0 | 10.72 Comm | 0.015977 | 0.015977 | 0.015977 | 0.0 | 2.04 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.07 Other | | 0.04126 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15533 Ave neighs/atom = 133.905 Neighbor list builds = 130 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321257 -452.44635 -452.44635 -68.175824 -130.75152 -1.0843058 -72.691642 -452.44635 0 1321300 -452.4464 -452.4464 7.0809517 2.6551673 15.60757 2.9801181 -452.4464 0 1321400 -452.4464 -452.4464 -0.66178283 4.2956647 4.6548061 -10.935819 -452.4464 0 1321500 -452.4464 -452.4464 1.0518901 0.99421632 1.3610807 0.80037325 -452.4464 0 1321600 -452.4464 -452.4464 0.057064469 0.094351086 0.034772041 0.042070279 -452.4464 0 1321660 -452.4464 -452.4464 0.00024716306 -0.0031813883 0.0029630848 0.00095979263 -452.4464 0 Loop time of 0.366569 on 1 procs for 403 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 = -452.44635438 -452.446400622 -452.446400622 Force two-norm initial, final = 0.161041 2.01842e-05 Force max component initial, final = 0.13918 3.44362e-06 Final line search alpha, max atom move = 1 3.44362e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29022 | 0.29022 | 0.29022 | 0.0 | 79.17 Neigh | 0.021487 | 0.021487 | 0.021487 | 0.0 | 5.86 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 6.23 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.10 Other | | 0.03159 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 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 : 1321660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321660 -452.46671 -452.46671 -203.47295 -421.42831 58.511512 -247.50204 -452.46671 0 1321700 -452.4671 -452.4671 13.577973 22.386149 23.454877 -5.1071078 -452.4671 0 1321800 -452.46712 -452.46712 -1.7069369 -3.786826 8.5795234 -9.9135082 -452.46712 0 1321900 -452.46712 -452.46712 0.6714405 0.48790627 0.6457135 0.88070173 -452.46712 0 1322000 -452.46712 -452.46712 -0.17943233 -0.19490453 -0.23643767 -0.10695478 -452.46712 0 1322100 -452.46712 -452.46712 -0.0098033823 0.0046235804 -0.0057156791 -0.028318048 -452.46712 0 1322108 -452.46712 -452.46712 -0.027267262 -0.0075253026 -0.026771319 -0.047505163 -452.46712 0 Loop time of 0.697462 on 1 procs for 448 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 = -452.466708922 -452.467124892 -452.467124892 Force two-norm initial, final = 0.528752 5.93886e-05 Force max component initial, final = 0.448575 5.05614e-05 Final line search alpha, max atom move = 1 5.05614e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56961 | 0.56961 | 0.56961 | 0.0 | 81.67 Neigh | 0.075999 | 0.075999 | 0.075999 | 0.0 | 10.90 Comm | 0.015397 | 0.015397 | 0.015397 | 0.0 | 2.21 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.06 Other | | 0.0359 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15524 ave 15524 max 15524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15524 Ave neighs/atom = 133.828 Neighbor list builds = 158 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322108 -452.50252 -452.50252 25.436464 57.486973 194.23541 -175.41299 -452.50252 0 1322200 -452.50271 -452.50271 4.2247756 4.5704309 4.6292432 3.4746528 -452.50271 0 1322300 -452.50272 -452.50272 -1.5419665 1.6406778 -1.1107704 -5.1558068 -452.50272 0 1322400 -452.50272 -452.50272 -0.01836016 -0.89190148 0.49915351 0.33766749 -452.50272 0 1322500 -452.50272 -452.50272 -0.35412185 -0.49122553 -0.77682807 0.20568805 -452.50272 0 1322600 -452.50272 -452.50272 0.0036351821 -0.0033035471 0.019213445 -0.005004352 -452.50272 0 1322683 -452.50272 -452.50272 -0.00085575612 -0.00036843897 -0.0023521817 0.00015335231 -452.50272 0 Loop time of 0.574832 on 1 procs for 575 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 = -452.502524921 -452.502715687 -452.502715687 Force two-norm initial, final = 0.289436 3.20392e-06 Force max component initial, final = 0.206723 2.50304e-06 Final line search alpha, max atom move = 1 2.50304e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44379 | 0.44379 | 0.44379 | 0.0 | 77.20 Neigh | 0.068506 | 0.068506 | 0.068506 | 0.0 | 11.92 Comm | 0.016424 | 0.016424 | 0.016424 | 0.0 | 2.86 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.09 Other | | 0.04549 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15531 ave 15531 max 15531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15531 Ave neighs/atom = 133.888 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322683 -452.5505 -452.5505 -71.770025 60.046732 42.769477 -318.12628 -452.5505 0 1322700 -452.55088 -452.55088 66.276664 87.292742 95.967599 15.569653 -452.55088 0 1322800 -452.55102 -452.55102 -2.6839299 0.42948027 -2.4723879 -6.0088819 -452.55102 0 1322900 -452.55103 -452.55103 0.54671278 0.6320205 0.54277545 0.46534239 -452.55103 0 1323000 -452.55103 -452.55103 0.70782167 1.4022848 -0.48068611 1.2018663 -452.55103 0 1323100 -452.55103 -452.55103 0.14019513 0.082898506 0.23325764 0.10442923 -452.55103 0 1323200 -452.55103 -452.55103 -0.020515228 -0.034339434 -0.0080517735 -0.019154477 -452.55103 0 1323204 -452.55103 -452.55103 -0.00049206542 0.00053403826 0.00036009516 -0.0023703297 -452.55103 0 Loop time of 0.634196 on 1 procs for 521 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 = -452.550499355 -452.551026736 -452.551026736 Force two-norm initial, final = 0.359095 6.76991e-06 Force max component initial, final = 0.338578 2.52314e-06 Final line search alpha, max atom move = 1 2.52314e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5062 | 0.5062 | 0.5062 | 0.0 | 79.82 Neigh | 0.068459 | 0.068459 | 0.068459 | 0.0 | 10.79 Comm | 0.017801 | 0.017801 | 0.017801 | 0.0 | 2.81 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.08 Other | | 0.04113 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 156 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323204 -452.60374 -452.60374 -259.04512 -64.007921 -203.91604 -509.21141 -452.60374 0 1323300 -452.60524 -452.60524 7.142861 -6.9641652 3.0756747 25.317074 -452.60524 0 1323400 -452.60525 -452.60525 0.33201527 1.3939794 -3.2387761 2.8408426 -452.60525 0 1323500 -452.60525 -452.60525 0.93672779 0.92173484 1.0713803 0.81706827 -452.60525 0 1323600 -452.60525 -452.60525 -0.035993944 -0.056502336 -0.096699641 0.045220145 -452.60525 0 1323678 -452.60525 -452.60525 0.02393616 0.025409302 0.022666504 0.023732674 -452.60525 0 Loop time of 0.67175 on 1 procs for 474 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 = -452.603741917 -452.605253708 -452.605253708 Force two-norm initial, final = 0.605931 4.48473e-05 Force max component initial, final = 0.541928 2.70345e-05 Final line search alpha, max atom move = 1 2.70345e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49464 | 0.49464 | 0.49464 | 0.0 | 73.63 Neigh | 0.11162 | 0.11162 | 0.11162 | 0.0 | 16.62 Comm | 0.015233 | 0.015233 | 0.015233 | 0.0 | 2.27 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.07 Other | | 0.04969 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 140 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323678 -452.66241 -452.66241 -184.63101 -14.628659 -21.035704 -518.22866 -452.66241 0 1323700 -452.66377 -452.66377 2.910299 -51.580184 -68.214827 128.52591 -452.66377 0 1323800 -452.664 -452.664 -1.8391162 -0.85307067 2.2445575 -6.9088356 -452.664 0 1323900 -452.664 -452.664 -2.8068595 -4.3676935 -2.7095672 -1.3433177 -452.664 0 1324000 -452.664 -452.664 -0.0014551472 1.2830393 -0.23909807 -1.0483067 -452.664 0 1324100 -452.664 -452.664 -0.032537711 -0.11463982 -0.14719032 0.164217 -452.664 0 1324200 -452.664 -452.664 -0.032675519 -0.041915588 -0.017572487 -0.038538483 -452.664 0 1324300 -452.664 -452.664 -0.040869179 -0.088207918 -0.034245302 -0.00015431647 -452.664 0 1324400 -452.664 -452.664 0.0072868205 0.013204176 0.0055565254 0.00309976 -452.664 0 1324500 -452.664 -452.664 -0.00062648155 -0.00090674962 -0.002292889 0.0013201939 -452.664 0 1324516 -452.664 -452.664 0.0039089557 0.0073137834 0.004821891 -0.00040880735 -452.664 0 Loop time of 1.13606 on 1 procs for 838 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 = -452.662407446 -452.664004256 -452.664004256 Force two-norm initial, final = 0.572805 9.47713e-06 Force max component initial, final = 0.551437 7.78074e-06 Final line search alpha, max atom move = 1 7.78074e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87947 | 0.87947 | 0.87947 | 0.0 | 77.41 Neigh | 0.084733 | 0.084733 | 0.084733 | 0.0 | 7.46 Comm | 0.037833 | 0.037833 | 0.037833 | 0.0 | 3.33 Output | 0.013855 | 0.013855 | 0.013855 | 0.0 | 1.22 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.07 Other | | 0.1193 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 197 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324516 -452.7237 -452.7237 -301.17924 -10.112495 -497.86712 -395.55812 -452.7237 0 1324600 -452.72733 -452.72733 -18.982877 -16.161445 9.4724058 -50.259591 -452.72733 0 1324700 -452.72746 -452.72746 9.2682873 16.935239 -9.8094792 20.679102 -452.72746 0 1324800 -452.72747 -452.72747 -0.82179001 -1.8419737 -1.017653 0.39425668 -452.72747 0 1324900 -452.72747 -452.72747 16.462381 15.167035 18.816225 15.403882 -452.72747 0 1325000 -452.72748 -452.72748 -0.14794439 -4.2506577 0.41216037 3.3946641 -452.72748 0 1325100 -452.72748 -452.72748 -0.33092156 4.6957677 -2.6917969 -2.9967355 -452.72748 0 1325200 -452.72749 -452.72749 -0.19796122 -0.14969064 -0.18299696 -0.26119606 -452.72749 0 1325300 -452.72749 -452.72749 -0.36044341 -0.98828068 -0.37882877 0.28577921 -452.72749 0 1325400 -452.72749 -452.72749 0.0061540549 0.023945279 0.017359627 -0.022842742 -452.72749 0 1325500 -452.72749 -452.72749 0.0029747978 0.01548568 -0.0024507662 -0.00411052 -452.72749 0 1325600 -452.72749 -452.72749 -0.0020317213 0.0031472764 -0.0054213784 -0.003821062 -452.72749 0 1325700 -452.72749 -452.72749 4.5613115e-05 0.00027304859 -9.7587052e-06 -0.00012645054 -452.72749 0 1325800 -452.72749 -452.72749 7.5045291e-05 5.553415e-05 0.00012460101 4.5000716e-05 -452.72749 0 1325827 -452.72749 -452.72749 -5.0188305e-05 -4.4891393e-05 -3.3148162e-05 -7.2525359e-05 -452.72749 0 Loop time of 1.34284 on 1 procs for 1311 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 = -452.723701051 -452.727489562 -452.727489562 Force two-norm initial, final = 0.705584 1.12266e-07 Force max component initial, final = 0.529704 7.71695e-08 Final line search alpha, max atom move = 1 7.71695e-08 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0333 | 1.0333 | 1.0333 | 0.0 | 76.95 Neigh | 0.15204 | 0.15204 | 0.15204 | 0.0 | 11.32 Comm | 0.053987 | 0.053987 | 0.053987 | 0.0 | 4.02 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.09 Other | | 0.1021 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 380 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325827 -452.80348 -452.80348 -765.10813 -424.6298 -377.31112 -1493.3835 -452.80348 0 1325900 -452.81404 -452.81404 -24.09237 -23.397119 -28.841577 -20.038413 -452.81404 0 1326000 -452.81454 -452.81454 14.155182 20.059167 20.477133 1.9292461 -452.81454 0 1326100 -452.81458 -452.81458 0.26022095 0.40622281 -1.3368641 1.7113041 -452.81458 0 1326200 -452.81459 -452.81459 3.0670932 4.8636667 2.6353825 1.7022305 -452.81459 0 1326300 -452.81459 -452.81459 2.4533885 0.86872396 4.9087021 1.5827394 -452.81459 0 1326400 -452.81459 -452.81459 0.75822076 0.09802414 0.76583694 1.4108012 -452.81459 0 1326500 -452.81459 -452.81459 -0.19605468 -0.23440096 -0.0093489241 -0.34441414 -452.81459 0 1326600 -452.81459 -452.81459 -0.017953073 -0.022632635 -0.013557891 -0.017668693 -452.81459 0 1326700 -452.81459 -452.81459 0.0039376158 -0.00012543042 0.034510264 -0.022571987 -452.81459 0 1326800 -452.81459 -452.81459 0.0017031262 0.0024913739 0.0032011297 -0.00058312509 -452.81459 0 1326900 -452.81459 -452.81459 2.7778321e-06 3.818955e-07 5.6495834e-06 2.3020173e-06 -452.81459 0 1327000 -452.81459 -452.81459 -4.7369044e-08 -7.4182746e-08 -8.2836296e-08 1.491191e-08 -452.81459 0 1327100 -452.81459 -452.81459 4.0818119e-08 5.3995844e-08 2.1199883e-08 4.7258631e-08 -452.81459 0 1327200 -452.81459 -452.81459 -1.190734e-08 -2.440968e-08 -2.2172323e-08 1.0859985e-08 -452.81459 0 1327236 -452.81459 -452.81459 -4.7645874e-10 -2.8056288e-09 -2.1162231e-09 3.4924757e-09 -452.81459 0 Loop time of 1.57763 on 1 procs for 1409 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 = -452.803484367 -452.814593476 -452.814593476 Force two-norm initial, final = 1.72708 7.09626e-12 Force max component initial, final = 1.5883 3.71572e-12 Final line search alpha, max atom move = 1 3.71572e-12 Iterations, force evaluations = 1409 2840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2051 | 1.2051 | 1.2051 | 0.0 | 76.39 Neigh | 0.14032 | 0.14032 | 0.14032 | 0.0 | 8.89 Comm | 0.054355 | 0.054355 | 0.054355 | 0.0 | 3.45 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.09 Other | | 0.1762 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 324 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327236 -452.91418 -452.91418 -509.09137 -249.47549 -296.18683 -981.61178 -452.91418 0 1327300 -452.91984 -452.91984 9.9488114 13.631073 14.473112 1.7422489 -452.91984 0 1327400 -452.92009 -452.92009 -41.065608 -46.528335 -46.293182 -30.375306 -452.92009 0 1327500 -452.92012 -452.92012 -14.007503 -6.7807603 -4.8395404 -30.402209 -452.92012 0 1327600 -452.92015 -452.92015 0.3348868 2.0806238 1.2628728 -2.3388362 -452.92015 0 1327700 -452.92015 -452.92015 0.31816902 0.40868098 0.41734669 0.1284794 -452.92015 0 1327800 -452.92016 -452.92016 -0.31538095 -0.38339281 -0.37710352 -0.18564651 -452.92016 0 1327900 -452.92016 -452.92016 0.046942873 0.048187226 0.12683655 -0.03419516 -452.92016 0 1327976 -452.92016 -452.92016 -0.0029221643 -0.01242408 0.00010483529 0.0035527516 -452.92016 0 Loop time of 0.811269 on 1 procs for 740 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 = -452.914181896 -452.920155372 -452.920155372 Force two-norm initial, final = 1.1566 1.61367e-05 Force max component initial, final = 1.04342 1.31999e-05 Final line search alpha, max atom move = 1 1.31999e-05 Iterations, force evaluations = 740 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52403 | 0.52403 | 0.52403 | 0.0 | 64.59 Neigh | 0.19101 | 0.19101 | 0.19101 | 0.0 | 23.54 Comm | 0.032196 | 0.032196 | 0.032196 | 0.0 | 3.97 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.10 Other | | 0.06307 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 466 Dangerous builds = 379 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327976 -453.02077 -453.02077 -330.94085 -48.662383 -190.76728 -753.39287 -453.02077 0 1328000 -453.0246 -453.0246 103.49733 228.82421 183.58071 -101.91293 -453.0246 0 1328100 -453.02515 -453.02515 3.5895507 -22.529989 6.9612052 26.337436 -453.02515 0 1328200 -453.02521 -453.02521 -16.167599 -18.840423 -19.114769 -10.547604 -453.02521 0 1328300 -453.02524 -453.02524 0.26969224 3.1453614 3.8252985 -6.1615831 -453.02524 0 1328400 -453.02526 -453.02526 8.561665 6.1618681 12.745962 6.7771646 -453.02526 0 1328500 -453.02526 -453.02526 -0.64716232 -0.3701736 -0.47263869 -1.0986747 -453.02526 0 1328600 -453.02526 -453.02526 0.64869967 0.19999658 1.0048896 0.74121281 -453.02526 0 1328700 -453.02526 -453.02526 0.36406621 1.0927029 -0.42359161 0.42308738 -453.02526 0 1328720 -453.02526 -453.02526 0.19937278 0.10127597 0.25121424 0.24562813 -453.02526 0 Loop time of 1.39547 on 1 procs for 744 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 = -453.020766308 -453.02525676 -453.02525676 Force two-norm initial, final = 0.865609 0.000395849 Force max component initial, final = 0.800582 0.000266892 Final line search alpha, max atom move = 1 0.000266892 Iterations, force evaluations = 744 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94636 | 0.94636 | 0.94636 | 0.0 | 67.82 Neigh | 0.32 | 0.32 | 0.32 | 0.0 | 22.93 Comm | 0.030991 | 0.030991 | 0.030991 | 0.0 | 2.22 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.05 Other | | 0.09723 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 442 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328720 -453.11706 -453.11706 -291.65626 -108.29042 -221.05081 -545.62755 -453.11706 0 1328800 -453.12079 -453.12079 -10.849641 -4.0083363 -2.999043 -25.541543 -453.12079 0 1328900 -453.1209 -453.1209 -113.2052 -61.058197 -11.269736 -267.28768 -453.1209 0 1329000 -453.12093 -453.12093 -0.56920568 -1.5334537 -0.91680044 0.7426371 -453.12093 0 1329100 -453.12094 -453.12094 -0.80837587 1.666497 -1.5452372 -2.5463874 -453.12094 0 1329200 -453.12094 -453.12094 -1.6159364 -3.6458475 -0.40623524 -0.79572651 -453.12094 0 1329300 -453.12094 -453.12094 -0.099547763 -1.2170702 -0.87897022 1.7973971 -453.12094 0 1329400 -453.12094 -453.12094 -0.32328264 -0.43298098 -0.53623404 -0.00063291282 -453.12094 0 1329500 -453.12094 -453.12094 -0.071366385 -0.022100249 -0.028965241 -0.16303367 -453.12094 0 1329600 -453.12094 -453.12094 0.025267119 0.060156359 -0.050272306 0.065917303 -453.12094 0 1329700 -453.12094 -453.12094 0.030442237 0.012910587 0.019331123 0.059085 -453.12094 0 1329800 -453.12094 -453.12094 -0.0028652818 -0.0066046985 -0.0045728293 0.0025816825 -453.12094 0 1329900 -453.12094 -453.12094 -0.0029405714 -0.002059579 -0.0043867793 -0.0023753559 -453.12094 0 1330000 -453.12094 -453.12094 -0.004867971 -0.011469164 -0.0040539102 0.00091916081 -453.12094 0 1330100 -453.12094 -453.12094 -0.0010774559 -0.00063167642 -0.0012121765 -0.0013885149 -453.12094 0 1330200 -453.12094 -453.12094 -4.7249529e-05 -3.1183741e-05 -1.7097274e-05 -9.3467572e-05 -453.12094 0 1330293 -453.12094 -453.12094 2.0073173e-07 1.5049702e-06 -7.4415258e-07 -1.586224e-07 -453.12094 0 Loop time of 2.51953 on 1 procs for 1573 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 = -453.11705776 -453.120937844 -453.120937844 Force two-norm initial, final = 0.680114 3.43333e-09 Force max component initial, final = 0.579678 1.59827e-09 Final line search alpha, max atom move = 1 1.59827e-09 Iterations, force evaluations = 1573 3185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0654 | 2.0654 | 2.0654 | 0.0 | 81.98 Neigh | 0.1684 | 0.1684 | 0.1684 | 0.0 | 6.68 Comm | 0.05102 | 0.05102 | 0.05102 | 0.0 | 2.02 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.01 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.07 Other | | 0.2327 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 366 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330293 -453.21103 -453.21103 -154.74586 -101.05539 -242.37353 -120.80867 -453.21103 0 1330300 -453.21294 -453.21294 -54.844332 -42.274918 -27.566335 -94.691742 -453.21294 0 1330400 -453.21332 -453.21332 16.59455 22.821842 28.575757 -1.6139482 -453.21332 0 1330500 -453.21333 -453.21333 0.49032378 -0.52771333 -0.87085116 2.8695358 -453.21333 0 1330600 -453.21334 -453.21334 -2.6160437 -2.8436822 -2.8678073 -2.1366417 -453.21334 0 1330700 -453.21334 -453.21334 -1.0514471 -1.00197 -0.76768478 -1.3846863 -453.21334 0 1330800 -453.21334 -453.21334 0.6959932 0.39346405 0.78140611 0.91310942 -453.21334 0 1330900 -453.21334 -453.21334 -1.8776723 -1.5691305 -1.9558915 -2.1079951 -453.21334 0 1330928 -453.21334 -453.21334 0.014495587 0.019099211 0.019986918 0.0044006336 -453.21334 0 Loop time of 1.35043 on 1 procs for 635 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.211033031 -453.213341248 -453.213341248 Force two-norm initial, final = 0.371434 3.9658e-05 Force max component initial, final = 0.25744 2.12287e-05 Final line search alpha, max atom move = 1 2.12287e-05 Iterations, force evaluations = 635 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95509 | 0.95509 | 0.95509 | 0.0 | 70.72 Neigh | 0.22535 | 0.22535 | 0.22535 | 0.0 | 16.69 Comm | 0.039073 | 0.039073 | 0.039073 | 0.0 | 2.89 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.05 Other | | 0.13 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 278 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330928 -453.29188 -453.29188 -119.27764 -71.999098 -75.279609 -210.55421 -453.29188 0 1331000 -453.29399 -453.29399 -28.891982 -31.804237 -33.517536 -21.354173 -453.29399 0 1331100 -453.29406 -453.29406 -22.415591 -17.779184 -16.168182 -33.299406 -453.29406 0 1331200 -453.29409 -453.29409 0.77927514 -0.56870558 -1.6086077 4.5151387 -453.29409 0 1331300 -453.29411 -453.29411 1.3963795 -0.15352031 0.94328204 3.3993768 -453.29411 0 1331400 -453.29412 -453.29412 -1.5868515 -1.7877135 -2.0601949 -0.91264604 -453.29412 0 1331500 -453.29412 -453.29412 0.21516979 0.49381991 1.1507643 -0.9990749 -453.29412 0 1331600 -453.29412 -453.29412 -1.4625075 -1.1620795 -2.8296602 -0.39578281 -453.29412 0 1331700 -453.29412 -453.29412 0.067666861 -0.012508234 0.085408305 0.13010051 -453.29412 0 1331800 -453.29412 -453.29412 0.0038269528 -0.015372446 0.0054907193 0.021362585 -453.29412 0 1331900 -453.29412 -453.29412 0.0029010187 0.0059194619 -0.003208209 0.0059918033 -453.29412 0 1332000 -453.29412 -453.29412 6.5470544e-05 7.952067e-05 3.1392465e-05 8.5498496e-05 -453.29412 0 1332100 -453.29412 -453.29412 7.2580018e-06 1.6767997e-05 4.0330033e-06 9.7300477e-07 -453.29412 0 1332200 -453.29412 -453.29412 -4.5177483e-07 -4.0908633e-07 -4.8386465e-07 -4.6237351e-07 -453.29412 0 1332300 -453.29412 -453.29412 -1.1639573e-08 4.2518031e-10 -1.8283479e-08 -1.706042e-08 -453.29412 0 1332400 -453.29412 -453.29412 -1.1167035e-09 4.0401637e-09 2.1986457e-09 -9.58892e-09 -453.29412 0 1332468 -453.29412 -453.29412 -2.5622922e-10 1.9666819e-09 1.1790885e-08 -1.4526255e-08 -453.29412 0 Loop time of 2.94048 on 1 procs for 1540 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 = -453.291882768 -453.294124663 -453.294124663 Force two-norm initial, final = 0.307981 2.00658e-11 Force max component initial, final = 0.223612 1.54276e-11 Final line search alpha, max atom move = 1 1.54276e-11 Iterations, force evaluations = 1540 3122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2047 | 2.2047 | 2.2047 | 0.0 | 74.98 Neigh | 0.39016 | 0.39016 | 0.39016 | 0.0 | 13.27 Comm | 0.09485 | 0.09485 | 0.09485 | 0.0 | 3.23 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.06 Other | | 0.2487 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 406 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332468 -453.34752 -453.34752 -415.54279 -396.9723 7.6142147 -857.27029 -453.34752 0 1332500 -453.35033 -453.35033 -57.281927 20.101863 -70.00419 -121.94345 -453.35033 0 1332600 -453.35066 -453.35066 -11.388696 -28.429304 -1.3148191 -4.4219643 -453.35066 0 1332700 -453.35076 -453.35076 -0.13239924 4.263557 4.3771294 -9.0378841 -453.35076 0 1332800 -453.35077 -453.35077 -6.1674137 -7.8731821 -7.6381334 -2.9909257 -453.35077 0 1332900 -453.35077 -453.35077 -4.4299024 -5.2203688 -5.3040054 -2.7653329 -453.35077 0 1333000 -453.35078 -453.35078 5.9575779 4.2178167 3.7266726 9.9282444 -453.35078 0 1333100 -453.35078 -453.35078 5.3887627 4.8558222 4.1946885 7.1157775 -453.35078 0 1333200 -453.35078 -453.35078 -0.56532797 -0.33759062 -0.0593263 -1.299067 -453.35078 0 1333300 -453.35078 -453.35078 -1.5617157 -0.95575621 -1.8426151 -1.8867757 -453.35078 0 1333400 -453.35078 -453.35078 0.024354673 0.047350699 0.0044809477 0.021232374 -453.35078 0 1333470 -453.35078 -453.35078 -0.0022756684 0.0052148112 -0.0010926834 -0.010949133 -453.35078 0 Loop time of 2.08689 on 1 procs for 1002 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 = -453.347522495 -453.350780508 -453.350780508 Force two-norm initial, final = 1.02016 2.60505e-05 Force max component initial, final = 0.910379 1.16304e-05 Final line search alpha, max atom move = 1 1.16304e-05 Iterations, force evaluations = 1002 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4561 | 1.4561 | 1.4561 | 0.0 | 69.77 Neigh | 0.35458 | 0.35458 | 0.35458 | 0.0 | 16.99 Comm | 0.10014 | 0.10014 | 0.10014 | 0.0 | 4.80 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.06 Other | | 0.1747 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 411 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333470 -453.38038 -453.38038 -182.22015 -287.16672 82.509705 -342.00345 -453.38038 0 1333500 -453.38096 -453.38096 -31.904317 -10.903027 21.404861 -106.21478 -453.38096 0 1333600 -453.38105 -453.38105 5.3808446 4.9600574 4.8224621 6.3600143 -453.38105 0 1333700 -453.38105 -453.38105 -1.8083664 -6.8637057 2.6730201 -1.2344137 -453.38105 0 1333800 -453.38105 -453.38105 -0.22281828 -0.2644853 -0.7634525 0.35948295 -453.38105 0 1333900 -453.38105 -453.38105 -0.14729276 0.016092127 -0.34109358 -0.11687682 -453.38105 0 1334000 -453.38105 -453.38105 0.050911798 0.023666285 0.12680154 0.0022675694 -453.38105 0 1334100 -453.38105 -453.38105 0.068060983 0.15074279 0.037753663 0.015686498 -453.38105 0 1334148 -453.38105 -453.38105 0.034451757 0.024984117 0.067963711 0.010407442 -453.38105 0 Loop time of 1.33982 on 1 procs for 678 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 = -453.380382659 -453.381051393 -453.381051393 Force two-norm initial, final = 0.491173 8.10636e-05 Force max component initial, final = 0.363117 7.21368e-05 Final line search alpha, max atom move = 1 7.21368e-05 Iterations, force evaluations = 678 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99474 | 0.99474 | 0.99474 | 0.0 | 74.24 Neigh | 0.20058 | 0.20058 | 0.20058 | 0.0 | 14.97 Comm | 0.024034 | 0.024034 | 0.024034 | 0.0 | 1.79 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.05 Other | | 0.1196 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 192 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334148 -453.38671 -453.38671 -72.30055 -253.91223 147.19135 -110.18077 -453.38671 0 1334200 -453.38682 -453.38682 -4.202751 -3.7113867 -2.4774142 -6.4194521 -453.38682 0 1334300 -453.38682 -453.38682 0.20243983 0.054114122 0.25209379 0.30111158 -453.38682 0 1334400 -453.38683 -453.38683 -1.3587077 -0.6320475 -2.2602661 -1.1838095 -453.38683 0 1334500 -453.38683 -453.38683 -0.23022071 -0.40085522 -0.33963199 0.049825079 -453.38683 0 1334600 -453.38683 -453.38683 -0.051941749 -0.094628078 -0.027572677 -0.033624493 -453.38683 0 1334700 -453.38683 -453.38683 -0.04468532 -0.07734175 -0.03393167 -0.02278254 -453.38683 0 1334800 -453.38683 -453.38683 -0.057036842 -0.093876138 -0.060459672 -0.016774715 -453.38683 0 1334863 -453.38683 -453.38683 0.0028953322 0.028692734 0.056832042 -0.076838779 -453.38683 0 Loop time of 1.20445 on 1 procs for 715 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 = -453.386710015 -453.386825676 -453.386825676 Force two-norm initial, final = 0.334219 0.000111614 Force max component initial, final = 0.269564 8.15761e-05 Final line search alpha, max atom move = 1 8.15761e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9461 | 0.9461 | 0.9461 | 0.0 | 78.55 Neigh | 0.056092 | 0.056092 | 0.056092 | 0.0 | 4.66 Comm | 0.060494 | 0.060494 | 0.060494 | 0.0 | 5.02 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.06 Other | | 0.1408 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 1334863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334863 -453.37177 -453.37177 68.323218 -182.85792 217.1002 170.72737 -453.37177 0 1334900 -453.3719 -453.3719 9.5105742 4.8778921 4.357661 19.29617 -453.3719 0 1335000 -453.3719 -453.3719 -0.23980513 -0.23454108 -0.27464617 -0.21022813 -453.3719 0 1335100 -453.3719 -453.3719 0.066802509 0.26335827 -0.069101988 0.0061512453 -453.3719 0 1335200 -453.3719 -453.3719 -0.057227558 -0.039647349 -0.087521691 -0.044513634 -453.3719 0 1335300 -453.3719 -453.3719 0.030421787 0.00074182171 0.046598266 0.043925274 -453.3719 0 1335335 -453.3719 -453.3719 -0.023696316 -0.020934236 -0.010971117 -0.039183593 -453.3719 0 Loop time of 0.848258 on 1 procs for 472 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 = -453.37177361 -453.371898307 -453.371898307 Force two-norm initial, final = 0.354243 7.10276e-05 Force max component initial, final = 0.230475 4.1596e-05 Final line search alpha, max atom move = 1 4.1596e-05 Iterations, force evaluations = 472 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67369 | 0.67369 | 0.67369 | 0.0 | 79.42 Neigh | 0.042004 | 0.042004 | 0.042004 | 0.0 | 4.95 Comm | 0.04111 | 0.04111 | 0.04111 | 0.0 | 4.85 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.07 Other | | 0.09078 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15526 ave 15526 max 15526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15526 Ave neighs/atom = 133.845 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335335 -453.33974 -453.33974 167.39756 -104.47354 250.74595 355.92029 -453.33974 0 1335400 -453.34057 -453.34057 -22.792998 -34.394116 9.8464475 -43.831324 -453.34057 0 1335500 -453.34071 -453.34071 3.5079208 5.9646918 -8.1174369 12.676507 -453.34071 0 1335600 -453.34072 -453.34072 29.405605 21.557772 17.796014 48.86303 -453.34072 0 1335700 -453.34074 -453.34074 2.1351841 5.7623585 1.0653791 -0.42218539 -453.34074 0 1335800 -453.34074 -453.34074 0.54808337 0.19217826 0.30741114 1.1446607 -453.34074 0 1335900 -453.34074 -453.34074 -0.67872116 0.77605095 -0.68983347 -2.122381 -453.34074 0 1336000 -453.34074 -453.34074 -0.09531156 -0.064748537 -0.051569561 -0.16961658 -453.34074 0 1336100 -453.34074 -453.34074 0.029081477 -0.0076915911 0.038175014 0.056761008 -453.34074 0 1336148 -453.34074 -453.34074 0.0079078115 0.019234639 -0.0045434749 0.0090322701 -453.34074 0 Loop time of 1.61895 on 1 procs for 813 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 = -453.339736336 -453.340744649 -453.340744649 Force two-norm initial, final = 0.483913 2.35235e-05 Force max component initial, final = 0.377852 2.04291e-05 Final line search alpha, max atom move = 1 2.04291e-05 Iterations, force evaluations = 813 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 69.48 Neigh | 0.26844 | 0.26844 | 0.26844 | 0.0 | 16.58 Comm | 0.095466 | 0.095466 | 0.095466 | 0.0 | 5.90 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.06 Other | | 0.129 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 259 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336148 -453.2997 -453.2997 136.56502 -45.100591 196.2228 258.57285 -453.2997 0 1336200 -453.30032 -453.30032 18.696183 12.124713 -1.4392881 45.403125 -453.30032 0 1336300 -453.30036 -453.30036 -6.393739 7.2976999 0.37833976 -26.857257 -453.30036 0 1336400 -453.30037 -453.30037 1.1492 4.0283485 -1.7730323 1.1922837 -453.30037 0 1336500 -453.30038 -453.30038 -0.36751935 -0.65900385 -0.72321461 0.27966041 -453.30038 0 1336600 -453.30038 -453.30038 0.11242508 0.058608182 0.55843459 -0.27976752 -453.30038 0 1336700 -453.30038 -453.30038 1.481251 -1.3653802 5.4788959 0.33023745 -453.30038 0 1336800 -453.30039 -453.30039 -0.58541839 -0.019671118 -0.68879227 -1.0477918 -453.30039 0 1336900 -453.30039 -453.30039 0.21349725 0.19218624 0.29297572 0.1553298 -453.30039 0 1337000 -453.30039 -453.30039 0.017004058 0.026957367 0.012294154 0.011760653 -453.30039 0 1337100 -453.30039 -453.30039 -0.0001754222 0.00032586883 -0.00013740982 -0.00071472562 -453.30039 0 1337200 -453.30039 -453.30039 1.5802394e-06 3.164265e-05 1.3241603e-05 -4.0143535e-05 -453.30039 0 1337300 -453.30039 -453.30039 -7.4531815e-09 -5.5648294e-07 -1.2375747e-06 1.7716981e-06 -453.30039 0 1337344 -453.30039 -453.30039 3.2166913e-08 3.3076503e-08 1.008737e-07 -3.7449464e-08 -453.30039 0 Loop time of 2.23871 on 1 procs for 1196 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 = -453.29969835 -453.300387567 -453.300387567 Force two-norm initial, final = 0.368664 1.2436e-10 Force max component initial, final = 0.274546 1.07095e-10 Final line search alpha, max atom move = 1 1.07095e-10 Iterations, force evaluations = 1196 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8043 | 1.8043 | 1.8043 | 0.0 | 80.60 Neigh | 0.12496 | 0.12496 | 0.12496 | 0.0 | 5.58 Comm | 0.070033 | 0.070033 | 0.070033 | 0.0 | 3.13 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.06 Other | | 0.2378 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 228 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337344 -453.25445 -453.25445 218.01409 29.69742 212.64285 411.70198 -453.25445 0 1337400 -453.25612 -453.25612 52.366521 62.541367 63.21425 31.343946 -453.25612 0 1337500 -453.25623 -453.25623 -3.486155 -5.9339179 -5.4743668 0.94981961 -453.25623 0 1337600 -453.25625 -453.25625 0.40146791 6.239766 5.9385016 -10.973864 -453.25625 0 1337700 -453.25625 -453.25625 -14.662483 -14.109573 -14.166622 -15.711254 -453.25625 0 1337800 -453.25626 -453.25626 2.5792018 3.0900431 3.1645251 1.4830371 -453.25626 0 1337900 -453.25626 -453.25626 3.9663059 7.9073762 4.1644157 -0.17287413 -453.25626 0 1338000 -453.25626 -453.25626 -3.7270534 -4.061827 -3.951036 -3.1682973 -453.25626 0 1338100 -453.25626 -453.25626 -0.39484558 -0.57153308 2.1607673 -2.773771 -453.25626 0 1338200 -453.25626 -453.25626 -0.00090781502 0.00050176147 0.0020160331 -0.0052412396 -453.25626 0 1338238 -453.25626 -453.25626 0.0001890612 -0.0010418438 0.00031670964 0.0012923177 -453.25626 0 Loop time of 1.86653 on 1 procs for 894 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 = -453.254453696 -453.256262388 -453.256262388 Force two-norm initial, final = 0.510682 1.93876e-06 Force max component initial, final = 0.437137 1.37199e-06 Final line search alpha, max atom move = 1 1.37199e-06 Iterations, force evaluations = 894 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2858 | 1.2858 | 1.2858 | 0.0 | 68.89 Neigh | 0.37443 | 0.37443 | 0.37443 | 0.0 | 20.06 Comm | 0.048318 | 0.048318 | 0.048318 | 0.0 | 2.59 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.05 Other | | 0.1569 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 378 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338238 -453.21023 -453.21023 158.07907 104.8324 128.01558 241.38924 -453.21023 0 1338300 -453.21105 -453.21105 55.723351 53.106336 85.520922 28.542795 -453.21105 0 1338400 -453.21111 -453.21111 5.1431845 3.1204033 8.7637483 3.5454019 -453.21111 0 1338500 -453.21112 -453.21112 -8.6199723 -1.5737436 -6.8603251 -17.425848 -453.21112 0 1338600 -453.21112 -453.21112 0.48611506 0.38718771 -0.35444088 1.4255984 -453.21112 0 1338700 -453.21113 -453.21113 0.72972333 1.0320084 0.47211384 0.68504777 -453.21113 0 1338800 -453.21113 -453.21113 -0.011478758 -0.0060986328 -0.017470448 -0.010867194 -453.21113 0 1338888 -453.21113 -453.21113 0.00044201174 0.0012545539 0.0020963708 -0.0020248895 -453.21113 0 Loop time of 1.22913 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 = -453.210227235 -453.211127007 -453.211127007 Force two-norm initial, final = 0.331282 7.70804e-06 Force max component initial, final = 0.256335 2.22659e-06 Final line search alpha, max atom move = 1 2.22659e-06 Iterations, force evaluations = 650 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97089 | 0.97089 | 0.97089 | 0.0 | 78.99 Neigh | 0.15391 | 0.15391 | 0.15391 | 0.0 | 12.52 Comm | 0.034479 | 0.034479 | 0.034479 | 0.0 | 2.81 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.06 Other | | 0.06902 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 242 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338888 -453.1713 -453.1713 240.89551 464.93097 93.143058 164.61249 -453.1713 0 1338900 -453.17211 -453.17211 -165.2632 -172.12627 -300.18744 -23.475902 -453.17211 0 1339000 -453.17225 -453.17225 -5.1227356 -6.0461173 -3.4823011 -5.8397884 -453.17225 0 1339100 -453.17226 -453.17226 0.054263761 0.088595627 -0.86449189 0.93868754 -453.17226 0 1339200 -453.17227 -453.17227 2.2746234 9.7100642 3.1790886 -6.0652827 -453.17227 0 1339300 -453.17227 -453.17227 1.2463134 0.65798087 0.010374026 3.0705854 -453.17227 0 1339400 -453.17227 -453.17227 0.071011438 -0.065391748 0.25228717 0.026138896 -453.17227 0 1339500 -453.17227 -453.17227 -0.0031665006 -0.011102022 -0.017473561 0.019076081 -453.17227 0 1339600 -453.17227 -453.17227 -0.00039295323 -0.00021779898 -0.0018467338 0.00088567308 -453.17227 0 1339700 -453.17227 -453.17227 0.0016338798 0.0010771464 0.00098460756 0.0028398853 -453.17227 0 1339798 -453.17227 -453.17227 -7.680486e-08 3.2977816e-07 8.6707727e-07 -1.42727e-06 -453.17227 0 Loop time of 1.76973 on 1 procs for 910 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.171299299 -453.172273757 -453.172273757 Force two-norm initial, final = 0.547091 2.44493e-09 Force max component initial, final = 0.493785 1.51608e-09 Final line search alpha, max atom move = 1 1.51608e-09 Iterations, force evaluations = 910 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3058 | 1.3058 | 1.3058 | 0.0 | 73.79 Neigh | 0.24247 | 0.24247 | 0.24247 | 0.0 | 13.70 Comm | 0.074775 | 0.074775 | 0.074775 | 0.0 | 4.23 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.06 Other | | 0.1455 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 284 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339798 -453.14604 -453.14604 175.70031 304.67532 52.810856 169.61474 -453.14604 0 1339800 -453.14608 -453.14608 -62.543229 -93.297675 -33.939748 -60.392265 -453.14608 0 1339900 -453.14651 -453.14651 -9.8315888 8.3122448 -16.546864 -21.260147 -453.14651 0 1340000 -453.14651 -453.14651 -7.4184448 -8.6405808 -8.5533189 -5.0614346 -453.14651 0 1340100 -453.14651 -453.14651 -0.30280558 -0.11660722 -0.29032373 -0.5014858 -453.14651 0 1340200 -453.14651 -453.14651 0.19133225 0.15513556 0.16604806 0.25281313 -453.14651 0 1340300 -453.14651 -453.14651 0.015945625 0.023749637 0.0039479395 0.0201393 -453.14651 0 1340306 -453.14651 -453.14651 0.0024316624 -0.011481558 0.010399509 0.0083770361 -453.14651 0 Loop time of 1.0109 on 1 procs for 508 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 = -453.146040685 -453.146514979 -453.146514979 Force two-norm initial, final = 0.384609 2.36082e-05 Force max component initial, final = 0.323632 1.21948e-05 Final line search alpha, max atom move = 1 1.21948e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71883 | 0.71883 | 0.71883 | 0.0 | 71.11 Neigh | 0.088855 | 0.088855 | 0.088855 | 0.0 | 8.79 Comm | 0.047039 | 0.047039 | 0.047039 | 0.0 | 4.65 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.06 Other | | 0.1555 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 128 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 : 1340306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340306 -453.13023 -453.13023 280.98103 583.75601 37.287701 221.89937 -453.13023 0 1340400 -453.13069 -453.13069 5.1122265 4.5686838 4.4235532 6.3444425 -453.13069 0 1340500 -453.1307 -453.1307 1.5473869 1.3564487 1.297954 1.987758 -453.1307 0 1340600 -453.1307 -453.1307 5.640394 -7.4109933 21.586028 2.7461477 -453.1307 0 1340700 -453.1307 -453.1307 2.0147544 1.9266432 1.440213 2.6774069 -453.1307 0 1340800 -453.1307 -453.1307 0.022941322 0.027166809 0.022726541 0.018930616 -453.1307 0 1340900 -453.1307 -453.1307 0.14029051 0.11699481 0.17644679 0.12742994 -453.1307 0 1340995 -453.1307 -453.1307 -0.0032791363 0.010820308 -0.01389836 -0.0067593573 -453.1307 0 Loop time of 0.937457 on 1 procs for 689 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 = -453.130230883 -453.130698872 -453.130698872 Force two-norm initial, final = 0.669822 2.02452e-05 Force max component initial, final = 0.620143 1.47695e-05 Final line search alpha, max atom move = 1 1.47695e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67034 | 0.67034 | 0.67034 | 0.0 | 71.51 Neigh | 0.15128 | 0.15128 | 0.15128 | 0.0 | 16.14 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 2.42 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.08 Other | | 0.0923 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 186 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340995 -453.11586 -453.11586 -7.762886 -6.9464129 -38.867798 22.525553 -453.11586 0 1341000 -453.11586 -453.11586 3.1506673 -2.6847977 -3.0635688 15.200368 -453.11586 0 1341100 -453.11587 -453.11587 -1.8574298 -1.399386 -2.4829808 -1.6899227 -453.11587 0 1341200 -453.11587 -453.11587 -0.71629476 -0.024713723 -2.6010432 0.47687263 -453.11587 0 1341300 -453.11587 -453.11587 -0.17826226 -0.1892097 -0.18106509 -0.16451198 -453.11587 0 1341400 -453.11587 -453.11587 -0.014039801 -0.016275187 -0.023245604 -0.0025986137 -453.11587 0 1341500 -453.11587 -453.11587 -0.022610385 -0.030122816 -0.011210621 -0.026497719 -453.11587 0 1341600 -453.11587 -453.11587 -0.022550673 -0.010182305 -0.033996053 -0.023473663 -453.11587 0 1341700 -453.11587 -453.11587 0.0017212635 0.0014467039 0.0017526425 0.0019644441 -453.11587 0 1341800 -453.11587 -453.11587 0.0090669337 0.0035368789 0.011722202 0.01194172 -453.11587 0 1341900 -453.11587 -453.11587 0.00017206838 0.0010456039 -0.00041304119 -0.00011635756 -453.11587 0 1341975 -453.11587 -453.11587 -3.2944027e-05 -5.8891832e-05 -0.00010928809 6.9347845e-05 -453.11587 0 Loop time of 1.11381 on 1 procs for 980 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 = -453.115858133 -453.115867551 -453.115867551 Force two-norm initial, final = 0.0491517 4.16368e-07 Force max component initial, final = 0.0412955 1.16118e-07 Final line search alpha, max atom move = 1 1.16118e-07 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94857 | 0.94857 | 0.94857 | 0.0 | 85.17 Neigh | 0.020596 | 0.020596 | 0.020596 | 0.0 | 1.85 Comm | 0.026838 | 0.026838 | 0.026838 | 0.0 | 2.41 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.09 Other | | 0.1166 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341975 -453.09912 -453.09912 -172.93976 -308.77031 -100.59154 -109.45742 -453.09912 0 1342000 -453.09926 -453.09926 0.16644372 0.16714515 -2.5802216 2.9124077 -453.09926 0 1342100 -453.09927 -453.09927 0.74500262 0.40249006 0.35276161 1.4797562 -453.09927 0 1342200 -453.09927 -453.09927 -1.1172304 -1.9431732 0.69127618 -2.0997942 -453.09927 0 1342300 -453.09927 -453.09927 -0.50841662 -0.45186154 -0.28306795 -0.79032039 -453.09927 0 1342400 -453.09927 -453.09927 -0.074129587 -0.068983075 -0.078834906 -0.074570779 -453.09927 0 1342500 -453.09927 -453.09927 -0.0086558474 -0.0030024577 -0.014067853 -0.0088972317 -453.09927 0 1342600 -453.09927 -453.09927 -0.007622943 -0.0025818859 -0.0098442561 -0.010442687 -453.09927 0 1342700 -453.09927 -453.09927 -0.013129317 -0.013701309 -0.013056725 -0.012629918 -453.09927 0 1342800 -453.09927 -453.09927 0.00044834465 0.00053283681 0.00035038396 0.00046181317 -453.09927 0 1342900 -453.09927 -453.09927 -1.1383744e-08 -1.00154e-06 -1.2056496e-06 2.1730384e-06 -453.09927 0 1343000 -453.09927 -453.09927 2.882527e-08 2.1269231e-08 9.0567463e-09 5.6149832e-08 -453.09927 0 1343100 -453.09927 -453.09927 -1.8184847e-08 -3.6703274e-08 -9.4013265e-09 -8.4499422e-09 -453.09927 0 1343128 -453.09927 -453.09927 -1.3185227e-08 -1.9665688e-08 1.4703549e-08 -3.4593542e-08 -453.09927 0 Loop time of 1.13643 on 1 procs for 1153 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 = -453.09912074 -453.099267131 -453.099267131 Force two-norm initial, final = 0.366855 4.51543e-11 Force max component initial, final = 0.328056 3.675e-11 Final line search alpha, max atom move = 1 3.675e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96759 | 0.96759 | 0.96759 | 0.0 | 85.14 Neigh | 0.021494 | 0.021494 | 0.021494 | 0.0 | 1.89 Comm | 0.046875 | 0.046875 | 0.046875 | 0.0 | 4.12 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.10 Other | | 0.09906 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 1343128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343128 -453.09207 -453.09207 -123.27318 -144.18949 -108.43643 -117.19362 -453.09207 0 1343200 -453.09225 -453.09225 -5.385004 -6.7977061 -6.4389978 -2.9183081 -453.09225 0 1343300 -453.09225 -453.09225 -0.26890941 -0.87651179 -0.98846707 1.0582506 -453.09225 0 1343400 -453.09225 -453.09225 0.20226273 0.20492341 0.19212875 0.20973602 -453.09225 0 1343500 -453.09225 -453.09225 -0.09305196 -0.077452361 -0.097049176 -0.10465434 -453.09225 0 1343600 -453.09225 -453.09225 -0.029444127 -0.057400681 -0.0032464843 -0.027685217 -453.09225 0 1343700 -453.09225 -453.09225 -0.0029096053 -0.0009020585 -0.006576457 -0.0012503003 -453.09225 0 1343775 -453.09225 -453.09225 0.00010522444 -0.00029132619 0.00046991452 0.00013708499 -453.09225 0 Loop time of 0.742164 on 1 procs for 647 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 = -453.09206854 -453.092251772 -453.092251772 Force two-norm initial, final = 0.235552 6.16512e-07 Force max component initial, final = 0.153181 4.99175e-07 Final line search alpha, max atom move = 1 4.99175e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59103 | 0.59103 | 0.59103 | 0.0 | 79.64 Neigh | 0.072201 | 0.072201 | 0.072201 | 0.0 | 9.73 Comm | 0.019833 | 0.019833 | 0.019833 | 0.0 | 2.67 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.10 Other | | 0.05826 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343775 -453.09318 -453.09318 -502.01455 -897.93459 -257.51612 -350.59296 -453.09318 0 1343800 -453.09456 -453.09456 43.722741 -26.276911 79.262309 78.182827 -453.09456 0 1343900 -453.09465 -453.09465 1.6079251 3.0253999 2.4295543 -0.63117885 -453.09465 0 1344000 -453.09465 -453.09465 -9.6299985 -1.1823611 -5.0848536 -22.622781 -453.09465 0 1344100 -453.09466 -453.09466 1.8370287 1.8439566 1.0362905 2.6308389 -453.09466 0 1344200 -453.09466 -453.09466 0.035981953 0.045041598 0.0048828016 0.05802146 -453.09466 0 1344300 -453.09466 -453.09466 0.0038333051 0.0029232946 0.004721449 0.0038551718 -453.09466 0 1344333 -453.09466 -453.09466 0.0019713895 -0.027144131 0.0059717783 0.027086521 -453.09466 0 Loop time of 0.538489 on 1 procs for 558 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 = -453.093180089 -453.094658211 -453.094658211 Force two-norm initial, final = 1.06973 4.13721e-05 Force max component initial, final = 0.953864 2.88434e-05 Final line search alpha, max atom move = 1 2.88434e-05 Iterations, force evaluations = 558 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38947 | 0.38947 | 0.38947 | 0.0 | 72.33 Neigh | 0.078628 | 0.078628 | 0.078628 | 0.0 | 14.60 Comm | 0.020058 | 0.020058 | 0.020058 | 0.0 | 3.72 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.11 Other | | 0.04961 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 182 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344333 -453.10577 -453.10577 -193.65581 -218.43967 -199.4956 -163.03217 -453.10577 0 1344400 -453.10633 -453.10633 -1.6998788 13.405626 -5.3343037 -13.170959 -453.10633 0 1344500 -453.10633 -453.10633 -0.69307969 -4.2350601 -0.58898905 2.7448101 -453.10633 0 1344600 -453.10634 -453.10634 -0.83046789 -1.3368375 -2.3695863 1.2150201 -453.10634 0 1344700 -453.10634 -453.10634 0.006430631 -0.0048601448 0.0064368798 0.017715158 -453.10634 0 1344800 -453.10634 -453.10634 -0.027694257 -0.032601121 0.0041193943 -0.054601043 -453.10634 0 1344900 -453.10634 -453.10634 -0.00015115732 -0.00010474068 -0.00016849609 -0.00018023518 -453.10634 0 1345000 -453.10634 -453.10634 -1.1862841e-05 -1.6170067e-05 2.8856221e-05 -4.8274676e-05 -453.10634 0 1345100 -453.10634 -453.10634 7.2200741e-08 2.1396178e-07 -6.1361077e-08 6.400152e-08 -453.10634 0 1345200 -453.10634 -453.10634 7.6713171e-08 9.1761798e-08 3.4028996e-08 1.0434872e-07 -453.10634 0 1345268 -453.10634 -453.10634 1.1111108e-08 2.0872397e-10 1.070269e-08 2.2421909e-08 -453.10634 0 Loop time of 0.961344 on 1 procs for 935 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 = -453.105769879 -453.106336344 -453.106336344 Force two-norm initial, final = 0.373441 2.68031e-11 Force max component initial, final = 0.231985 2.38101e-11 Final line search alpha, max atom move = 1 2.38101e-11 Iterations, force evaluations = 935 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81499 | 0.81499 | 0.81499 | 0.0 | 84.78 Neigh | 0.042755 | 0.042755 | 0.042755 | 0.0 | 4.45 Comm | 0.026173 | 0.026173 | 0.026173 | 0.0 | 2.72 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.10 Other | | 0.07631 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 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 : 1345268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345268 -453.1191 -453.1191 -89.481702 -59.311106 -192.04879 -17.085213 -453.1191 0 1345300 -453.11951 -453.11951 -1.6075207 0.7932012 -9.3512856 3.7355222 -453.11951 0 1345400 -453.11951 -453.11951 -0.70101336 -2.6168617 -3.0130323 3.5268539 -453.11951 0 1345500 -453.11952 -453.11952 -0.09994975 0.88222375 0.61996861 -1.8020416 -453.11952 0 1345600 -453.11952 -453.11952 -0.061289161 -0.030791364 -0.11987254 -0.033203578 -453.11952 0 1345700 -453.11952 -453.11952 -0.0014590467 -0.021698418 -0.04740808 0.064729357 -453.11952 0 1345800 -453.11952 -453.11952 -0.00273361 -0.0015522008 -0.0026784855 -0.0039701437 -453.11952 0 1345900 -453.11952 -453.11952 -0.0065671422 -0.010953675 -0.00042161417 -0.0083261379 -453.11952 0 1345905 -453.11952 -453.11952 0.0036566068 0.0050967373 0.0034568275 0.0024162557 -453.11952 0 Loop time of 0.736111 on 1 procs for 637 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 = -453.11910012 -453.119517427 -453.119517427 Force two-norm initial, final = 0.233712 7.26693e-06 Force max component initial, final = 0.203936 5.41188e-06 Final line search alpha, max atom move = 1 5.41188e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59144 | 0.59144 | 0.59144 | 0.0 | 80.35 Neigh | 0.02214 | 0.02214 | 0.02214 | 0.0 | 3.01 Comm | 0.018179 | 0.018179 | 0.018179 | 0.0 | 2.47 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.10 Other | | 0.1035 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 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 : 1345905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345905 -453.13115 -453.13115 175.21036 148.68931 -142.4984 519.44018 -453.13115 0 1346000 -453.13201 -453.13201 21.562139 52.11016 87.317782 -74.741525 -453.13201 0 1346100 -453.13237 -453.13237 -2.8115098 -2.8900575 -2.6365231 -2.9079487 -453.13237 0 1346200 -453.1324 -453.1324 -8.7924205 -7.6238365 -3.8600066 -14.893419 -453.1324 0 1346300 -453.1324 -453.1324 3.7474251 3.7388765 3.6722422 3.8311565 -453.1324 0 1346400 -453.13242 -453.13242 10.939463 11.2144 10.90526 10.698728 -453.13242 0 1346500 -453.13242 -453.13242 0.6279358 -0.73836382 -1.4111504 4.0333216 -453.13242 0 1346600 -453.13242 -453.13242 0.096550461 0.67725066 -0.0032569879 -0.38434229 -453.13242 0 1346700 -453.13242 -453.13242 0.012733521 -0.10152426 0.28830743 -0.1485826 -453.13242 0 1346800 -453.13242 -453.13242 0.013343028 0.0080194201 0.020036218 0.011973447 -453.13242 0 1346900 -453.13242 -453.13242 0.01368987 0.027048448 0.0033595132 0.01066165 -453.13242 0 1347000 -453.13242 -453.13242 -0.0021768008 -0.0039667188 -0.027771089 0.025207406 -453.13242 0 1347009 -453.13242 -453.13242 -0.0098275425 -0.010734081 -0.018203705 -0.00054484202 -453.13242 0 Loop time of 1.40009 on 1 procs for 1104 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 = -453.131146057 -453.132417871 -453.132417871 Force two-norm initial, final = 0.59899 2.25873e-05 Force max component initial, final = 0.551564 1.93398e-05 Final line search alpha, max atom move = 1 1.93398e-05 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94493 | 0.94493 | 0.94493 | 0.0 | 67.49 Neigh | 0.29577 | 0.29577 | 0.29577 | 0.0 | 21.12 Comm | 0.048083 | 0.048083 | 0.048083 | 0.0 | 3.43 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.08 Other | | 0.11 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 425 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347009 -453.14397 -453.14397 -414.93639 -182.22309 -231.91802 -830.66805 -453.14397 0 1347100 -453.1483 -453.1483 5.9729299 2.0144532 5.0853285 10.819008 -453.1483 0 1347200 -453.14863 -453.14863 3.3500266 4.0669 4.3741179 1.609062 -453.14863 0 1347300 -453.1487 -453.1487 -7.7796888 2.8234855 -13.815713 -12.346839 -453.1487 0 1347400 -453.14871 -453.14871 1.1315467 -1.0018106 -1.2776533 5.674104 -453.14871 0 1347500 -453.14872 -453.14872 0.072465315 1.3487072 1.7267475 -2.8580588 -453.14872 0 1347600 -453.14874 -453.14874 -4.0919113 -3.6524726 -5.0038853 -3.6193758 -453.14874 0 1347700 -453.14874 -453.14874 0.57828743 0.38597596 -0.1762188 1.5251051 -453.14874 0 1347800 -453.14874 -453.14874 -1.1586518 -2.5130129 -3.2500994 2.2871568 -453.14874 0 1347900 -453.14874 -453.14874 -1.5990799 -0.67913052 -1.5344279 -2.5836812 -453.14874 0 1348000 -453.14874 -453.14874 0.61699246 -0.12608224 0.65351494 1.3235447 -453.14874 0 1348100 -453.14875 -453.14875 0.88144991 1.3310452 0.74954414 0.56376038 -453.14875 0 1348200 -453.14875 -453.14875 2.2546458 6.7931821 1.180875 -1.2101196 -453.14875 0 1348300 -453.14875 -453.14875 -0.16300636 -0.20273174 -0.10617956 -0.18010779 -453.14875 0 1348372 -453.14875 -453.14875 -0.016654553 -0.013924286 -0.0026336539 -0.033405719 -453.14875 0 Loop time of 1.86407 on 1 procs for 1363 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 = -453.14396929 -453.14874581 -453.14874581 Force two-norm initial, final = 0.949627 4.4168e-05 Force max component initial, final = 0.882186 3.54912e-05 Final line search alpha, max atom move = 1 3.54912e-05 Iterations, force evaluations = 1363 2741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3148 | 1.3148 | 1.3148 | 0.0 | 70.53 Neigh | 0.33658 | 0.33658 | 0.33658 | 0.0 | 18.06 Comm | 0.052906 | 0.052906 | 0.052906 | 0.0 | 2.84 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.08 Other | | 0.1581 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 585 Dangerous builds = 449 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348372 -453.16642 -453.16642 -76.548115 119.61027 -178.25495 -170.99967 -453.16642 0 1348400 -453.1666 -453.1666 -5.6542853 -7.2600909 -7.6020715 -2.1006934 -453.1666 0 1348500 -453.16661 -453.16661 1.1819786 1.7099017 1.5972089 0.23882508 -453.16661 0 1348600 -453.16662 -453.16662 1.6921696 2.9729197 0.20379192 1.8997971 -453.16662 0 1348700 -453.16662 -453.16662 -1.2099056 -1.3385572 0.089053642 -2.3802133 -453.16662 0 1348800 -453.16662 -453.16662 -0.77723759 -1.7131806 -1.3718028 0.75327067 -453.16662 0 1348900 -453.16662 -453.16662 -0.10523512 -0.29500761 0.067467979 -0.088165711 -453.16662 0 1349000 -453.16662 -453.16662 -0.054430695 -0.16830268 -0.01081274 0.015823336 -453.16662 0 1349100 -453.16662 -453.16662 -0.0012667688 -0.0038808184 -0.0060223931 0.0061029051 -453.16662 0 1349200 -453.16662 -453.16662 -0.00014715607 0.00087321669 -0.001381006 6.6321139e-05 -453.16662 0 1349300 -453.16662 -453.16662 -0.00049153616 -0.00040949858 -0.00066737743 -0.00039773247 -453.16662 0 1349345 -453.16662 -453.16662 1.1075364e-06 9.4161736e-06 -5.0524969e-06 -1.0410676e-06 -453.16662 0 Loop time of 1.34881 on 1 procs for 973 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 = -453.166419165 -453.166620198 -453.166620198 Force two-norm initial, final = 0.295304 1.17113e-08 Force max component initial, final = 0.189245 9.99432e-09 Final line search alpha, max atom move = 1 9.99432e-09 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0884 | 1.0884 | 1.0884 | 0.0 | 80.70 Neigh | 0.070346 | 0.070346 | 0.070346 | 0.0 | 5.22 Comm | 0.030377 | 0.030377 | 0.030377 | 0.0 | 2.25 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.07 Other | | 0.1586 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 114 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 : 1349345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349345 -453.16983 -453.16983 35.567041 240.90913 -150.92393 16.715915 -453.16983 0 1349400 -453.16993 -453.16993 -38.122054 -44.68055 -43.416379 -26.269234 -453.16993 0 1349500 -453.16994 -453.16994 -2.5040137 -1.2489393 -1.0089101 -5.2541919 -453.16994 0 1349600 -453.16995 -453.16995 -2.0309948 -1.2453745 -0.74690781 -4.100702 -453.16995 0 1349700 -453.16995 -453.16995 0.40164893 0.95507719 1.4514486 -1.201579 -453.16995 0 1349800 -453.16995 -453.16995 5.6911644 7.1904893 3.6326864 6.2503175 -453.16995 0 1349900 -453.16995 -453.16995 0.9395485 0.37659542 1.6704103 0.77163976 -453.16995 0 1350000 -453.16995 -453.16995 0.8885669 1.6861809 0.80869631 0.17082349 -453.16995 0 1350100 -453.16995 -453.16995 -0.12700353 -0.14782818 -0.13847177 -0.094710641 -453.16995 0 1350200 -453.16995 -453.16995 -0.067055395 -0.067773762 -0.090060855 -0.043331568 -453.16995 0 1350300 -453.16995 -453.16995 -0.013920268 -0.020699251 -0.0097568547 -0.011304697 -453.16995 0 1350400 -453.16995 -453.16995 0.082364191 0.094388704 0.088676428 0.064027442 -453.16995 0 1350500 -453.16995 -453.16995 -0.011496753 -0.010357557 -0.01033106 -0.013801643 -453.16995 0 1350600 -453.16995 -453.16995 -0.0039167392 -0.0042132988 -0.0030829431 -0.0044539757 -453.16995 0 1350700 -453.16995 -453.16995 -0.00049156679 -0.00046311421 -0.00050358284 -0.00050800334 -453.16995 0 1350740 -453.16995 -453.16995 -0.0011115483 -0.00086842345 -0.0011630911 -0.0013031305 -453.16995 0 Loop time of 2.2537 on 1 procs for 1395 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 = -453.169834081 -453.169953313 -453.169953313 Force two-norm initial, final = 0.302686 2.10005e-06 Force max component initial, final = 0.25575 1.38343e-06 Final line search alpha, max atom move = 1 1.38343e-06 Iterations, force evaluations = 1395 2797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7972 | 1.7972 | 1.7972 | 0.0 | 79.74 Neigh | 0.15677 | 0.15677 | 0.15677 | 0.0 | 6.96 Comm | 0.065039 | 0.065039 | 0.065039 | 0.0 | 2.89 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.06 Other | | 0.233 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 220 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350740 -453.16954 -453.16954 271.51988 449.39495 -93.06344 458.22813 -453.16954 0 1350800 -453.17083 -453.17083 40.792178 38.115033 79.840501 4.4210002 -453.17083 0 1350900 -453.17102 -453.17102 21.133483 17.666689 15.517968 30.215792 -453.17102 0 1351000 -453.17109 -453.17109 24.583932 46.18922 18.33904 9.223537 -453.17109 0 1351100 -453.17111 -453.17111 -7.8856275 -2.6529399 -0.71078074 -20.293162 -453.17111 0 1351200 -453.17113 -453.17113 -14.897393 -11.279315 -9.1204237 -24.292441 -453.17113 0 1351300 -453.17114 -453.17114 -7.7822739 -4.4871999 -2.193984 -16.665638 -453.17114 0 1351400 -453.17114 -453.17114 -0.5771251 -0.48428092 -0.38245459 -0.86463978 -453.17114 0 1351500 -453.17114 -453.17114 0.24795086 0.57605994 -0.51921042 0.68700306 -453.17114 0 1351600 -453.17114 -453.17114 0.033967372 0.23520154 0.25815136 -0.39145078 -453.17114 0 1351700 -453.17114 -453.17114 0.12446597 0.23707759 0.16701272 -0.030692395 -453.17114 0 1351800 -453.17114 -453.17114 -0.012558413 -0.0092784358 -0.013067972 -0.015328832 -453.17114 0 1351900 -453.17114 -453.17114 -1.0079856e-05 -8.8191766e-05 1.6915765e-05 4.1036433e-05 -453.17114 0 1351937 -453.17114 -453.17114 3.8180893e-06 3.8403154e-06 3.4653395e-06 4.1486129e-06 -453.17114 0 Loop time of 1.33464 on 1 procs for 1197 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 = -453.169544245 -453.171139821 -453.171139821 Force two-norm initial, final = 0.694164 7.50338e-09 Force max component initial, final = 0.48647 4.40349e-09 Final line search alpha, max atom move = 1 4.40349e-09 Iterations, force evaluations = 1197 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95007 | 0.95007 | 0.95007 | 0.0 | 71.19 Neigh | 0.2294 | 0.2294 | 0.2294 | 0.0 | 17.19 Comm | 0.047677 | 0.047677 | 0.047677 | 0.0 | 3.57 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.10 Other | | 0.1059 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 543 Dangerous builds = 428 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351937 -453.15472 -453.15472 -180.04707 77.087544 -72.585112 -544.64365 -453.15472 0 1352000 -453.15549 -453.15549 -18.585923 -16.683738 -20.092742 -18.981289 -453.15549 0 1352100 -453.15558 -453.15558 -6.5873194 -1.8901063 -5.4109207 -12.460931 -453.15558 0 1352200 -453.15559 -453.15559 -2.9176429 -2.7865236 -3.3836155 -2.5827894 -453.15559 0 1352300 -453.15559 -453.15559 0.46037086 -0.022232763 -0.21345224 1.6167976 -453.15559 0 1352400 -453.15559 -453.15559 -0.77623809 -1.2063713 -1.3492227 0.22687976 -453.15559 0 1352500 -453.15559 -453.15559 -0.043148704 -0.035138134 -0.010619869 -0.083688109 -453.15559 0 1352600 -453.15559 -453.15559 -0.18192573 -0.71320694 0.36450098 -0.19707122 -453.15559 0 1352700 -453.15559 -453.15559 -0.0088321041 0.0023782108 -0.014108237 -0.014766286 -453.15559 0 1352800 -453.15559 -453.15559 -0.0029249 -0.0088687788 0.0010422894 -0.00094821044 -453.15559 0 1352900 -453.15559 -453.15559 -0.002047983 -0.001258254 -0.0026479661 -0.0022377288 -453.15559 0 1353000 -453.15559 -453.15559 0.0021181677 0.0018159758 0.001584361 0.0029541664 -453.15559 0 1353043 -453.15559 -453.15559 -0.00061800568 -0.00061506446 -0.00058504996 -0.00065390263 -453.15559 0 Loop time of 1.50667 on 1 procs for 1106 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 = -453.154715223 -453.155588759 -453.155588759 Force two-norm initial, final = 0.596121 1.13866e-06 Force max component initial, final = 0.578341 6.94551e-07 Final line search alpha, max atom move = 1 6.94551e-07 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1729 | 1.1729 | 1.1729 | 0.0 | 77.85 Neigh | 0.18004 | 0.18004 | 0.18004 | 0.0 | 11.95 Comm | 0.034285 | 0.034285 | 0.034285 | 0.0 | 2.28 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.07 Other | | 0.1182 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 250 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353043 -453.11416 -453.11416 240.17644 292.43964 59.706264 368.38342 -453.11416 0 1353100 -453.11565 -453.11565 9.191083 10.229171 10.11622 7.227858 -453.11565 0 1353200 -453.11568 -453.11568 1.2748069 1.5689949 0.98908834 1.2663375 -453.11568 0 1353300 -453.11568 -453.11568 -0.14516105 0.44630817 0.26920864 -1.151 -453.11568 0 1353400 -453.11568 -453.11568 -0.036749816 -0.080112904 -0.10505786 0.074921313 -453.11568 0 1353500 -453.11568 -453.11568 0.081347731 0.032033054 0.14357678 0.068433358 -453.11568 0 1353543 -453.11568 -453.11568 -0.077221598 -0.041867292 -0.12485176 -0.064945747 -453.11568 0 Loop time of 0.574663 on 1 procs for 500 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 = -453.114162316 -453.115682484 -453.115682484 Force two-norm initial, final = 0.530596 0.000170042 Force max component initial, final = 0.391136 0.000132591 Final line search alpha, max atom move = 1 0.000132591 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43498 | 0.43498 | 0.43498 | 0.0 | 75.69 Neigh | 0.060537 | 0.060537 | 0.060537 | 0.0 | 10.53 Comm | 0.015969 | 0.015969 | 0.015969 | 0.0 | 2.78 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.08 Other | | 0.06264 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 158 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353543 -453.05173 -453.05173 399.33935 351.96329 194.96893 651.08584 -453.05173 0 1353600 -453.05489 -453.05489 -23.004549 -58.447995 -39.13178 28.566128 -453.05489 0 1353700 -453.05494 -453.05494 -12.044814 -13.422662 -13.789605 -8.9221757 -453.05494 0 1353800 -453.05498 -453.05498 -5.3006469 -5.399786 -5.6396933 -4.8624613 -453.05498 0 1353900 -453.05498 -453.05498 -0.046654059 -0.46817903 -0.53634563 0.86456249 -453.05498 0 1354000 -453.05498 -453.05498 -0.024048371 -0.51139044 -0.50990544 0.94915077 -453.05498 0 1354100 -453.05498 -453.05498 -0.018426004 0.25207726 -0.32469208 0.017336816 -453.05498 0 1354200 -453.05498 -453.05498 0.0027242311 0.010993696 -0.016514449 0.013693447 -453.05498 0 1354300 -453.05498 -453.05498 0.00040361331 0.00055680565 1.0264887e-05 0.00064376939 -453.05498 0 1354400 -453.05498 -453.05498 -1.8813825e-05 0.00014504667 -7.5900377e-05 -0.00012558777 -453.05498 0 1354500 -453.05498 -453.05498 -8.3924237e-08 -1.4823866e-07 -4.4657488e-07 3.4304083e-07 -453.05498 0 1354600 -453.05498 -453.05498 -1.035716e-09 -1.2689144e-10 2.9284676e-09 -5.9087241e-09 -453.05498 0 1354689 -453.05498 -453.05498 2.4853357e-08 2.3282608e-08 3.5867555e-08 1.5409907e-08 -453.05498 0 Loop time of 0.905471 on 1 procs for 1146 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.051730254 -453.054978003 -453.054978003 Force two-norm initial, final = 0.845382 4.84134e-11 Force max component initial, final = 0.691388 3.80975e-11 Final line search alpha, max atom move = 1 3.80975e-11 Iterations, force evaluations = 1146 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69258 | 0.69258 | 0.69258 | 0.0 | 76.49 Neigh | 0.095884 | 0.095884 | 0.095884 | 0.0 | 10.59 Comm | 0.032552 | 0.032552 | 0.032552 | 0.0 | 3.60 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.12 Other | | 0.08321 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 260 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354689 -452.97889 -452.97889 561.3807 453.76525 345.71586 884.66101 -452.97889 0 1354700 -452.98312 -452.98312 -165.29166 -561.13756 -193.65333 258.91592 -452.98312 0 1354800 -452.98425 -452.98425 -15.67351 -7.0562673 -14.712724 -25.251538 -452.98425 0 1354900 -452.98429 -452.98429 -0.78108219 -4.555159 -11.425376 13.637288 -452.98429 0 1355000 -452.98429 -452.98429 4.9912184 2.8488777 6.3194038 5.8053736 -452.98429 0 1355100 -452.98429 -452.98429 1.212594 1.1151102 1.8022125 0.72045943 -452.98429 0 1355200 -452.9843 -452.9843 -0.49946059 -0.54712414 -0.6203153 -0.33094233 -452.9843 0 1355300 -452.9843 -452.9843 0.010769869 0.009149074 0.016731865 0.0064286669 -452.9843 0 1355400 -452.9843 -452.9843 -0.0017239848 -0.0075108535 0.0022006054 0.00013829365 -452.9843 0 1355500 -452.9843 -452.9843 0.00034825312 -0.0057149127 0.0017248873 0.0050347847 -452.9843 0 1355600 -452.9843 -452.9843 0.0076930383 0.0054236717 0.012790703 0.0048647406 -452.9843 0 1355700 -452.9843 -452.9843 -0.001193835 -0.0013214557 -0.0011288792 -0.0011311701 -452.9843 0 1355800 -452.9843 -452.9843 -9.1258317e-06 -6.1084219e-05 4.3886624e-05 -1.01799e-05 -452.9843 0 1355900 -452.9843 -452.9843 -1.1706505e-07 -8.9460155e-07 6.5090526e-07 -1.0749885e-07 -452.9843 0 1356000 -452.9843 -452.9843 -5.7395142e-08 -6.2038102e-08 -5.5574584e-08 -5.4572741e-08 -452.9843 0 1356100 -452.9843 -452.9843 -2.822387e-09 5.0032534e-09 6.8703447e-11 -1.3539118e-08 -452.9843 0 1356131 -452.9843 -452.9843 2.1181706e-08 2.2017084e-08 1.3064679e-08 2.8463355e-08 -452.9843 0 Loop time of 1.66517 on 1 procs for 1442 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 = -452.97889157 -452.984296282 -452.984296282 Force two-norm initial, final = 1.15415 4.09887e-11 Force max component initial, final = 0.93963 3.02305e-11 Final line search alpha, max atom move = 1 3.02305e-11 Iterations, force evaluations = 1442 2899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3342 | 1.3342 | 1.3342 | 0.0 | 80.12 Neigh | 0.10166 | 0.10166 | 0.10166 | 0.0 | 6.10 Comm | 0.084553 | 0.084553 | 0.084553 | 0.0 | 5.08 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.02 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.09 Other | | 0.143 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 220 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356131 -452.89861 -452.89861 356.43583 36.723553 156.89608 875.68786 -452.89861 0 1356200 -452.90332 -452.90332 -60.873764 -158.00423 -33.243471 8.6264131 -452.90332 0 1356300 -452.90352 -452.90352 5.5988548 10.955527 9.6817244 -3.8406874 -452.90352 0 1356400 -452.9036 -452.9036 -1.3338208 -5.7216045 -7.3902333 9.1103755 -452.9036 0 1356500 -452.9036 -452.9036 -11.165524 -7.7516323 -5.9511543 -19.793785 -452.9036 0 1356600 -452.90361 -452.90361 -2.9188371 -6.0410242 -6.7263194 4.0108323 -452.90361 0 1356700 -452.90361 -452.90361 -2.1915865 -1.5527322 -2.6367235 -2.3853038 -452.90361 0 1356800 -452.90361 -452.90361 2.3518985 0.86488261 2.4599797 3.7308333 -452.90361 0 1356900 -452.90361 -452.90361 -0.49629135 -0.10412097 -0.5149389 -0.86981418 -452.90361 0 1357000 -452.90361 -452.90361 0.016905844 -0.034539036 0.046989565 0.038267002 -452.90361 0 1357100 -452.90361 -452.90361 -0.0024566103 -0.0027609744 -0.0044577825 -0.00015107397 -452.90361 0 1357200 -452.90361 -452.90361 -4.0974066e-05 -0.00085490685 -0.00059893828 0.0013309229 -452.90361 0 1357300 -452.90361 -452.90361 5.8643505e-06 9.4119808e-06 3.2615652e-06 4.9195055e-06 -452.90361 0 1357400 -452.90361 -452.90361 -2.0354976e-07 -1.2258541e-07 -1.5418308e-07 -3.3388079e-07 -452.90361 0 1357500 -452.90361 -452.90361 -7.118277e-08 -5.2712871e-08 -5.9074738e-08 -1.017607e-07 -452.90361 0 1357600 -452.90361 -452.90361 -1.0528889e-08 -3.5605781e-08 4.4089461e-09 -3.8983271e-10 -452.90361 0 1357674 -452.90361 -452.90361 1.160673e-08 8.2981554e-09 -7.7773284e-10 2.7299768e-08 -452.90361 0 Loop time of 1.43406 on 1 procs for 1543 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 = -452.898610099 -452.903608512 -452.903608512 Force two-norm initial, final = 0.980803 3.0496e-11 Force max component initial, final = 0.930415 2.89956e-11 Final line search alpha, max atom move = 1 2.89956e-11 Iterations, force evaluations = 1543 3086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0828 | 1.0828 | 1.0828 | 0.0 | 75.50 Neigh | 0.17583 | 0.17583 | 0.17583 | 0.0 | 12.26 Comm | 0.04701 | 0.04701 | 0.04701 | 0.0 | 3.28 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.02 Modify | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.10 Other | | 0.1267 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 410 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357674 -452.81352 -452.81352 538.5792 185.65683 318.82331 1111.2574 -452.81352 0 1357700 -452.8202 -452.8202 -437.04911 -485.63255 -516.77784 -308.73695 -452.8202 0 1357800 -452.82145 -452.82145 9.0887731 1.5024563 -1.8353407 27.599204 -452.82145 0 1357900 -452.82154 -452.82154 -6.7094548 -2.2182665 -7.1042456 -10.805852 -452.82154 0 1358000 -452.82154 -452.82154 7.0554634 3.2812811 3.2667217 14.618387 -452.82154 0 1358100 -452.82154 -452.82154 -2.0702895 2.2008399 3.733717 -12.145425 -452.82154 0 1358200 -452.82155 -452.82155 -2.5856838 -2.2322071 -3.5103129 -2.0145314 -452.82155 0 1358300 -452.82155 -452.82155 -0.029531833 0.012826952 -0.094919671 -0.0065027806 -452.82155 0 1358400 -452.82155 -452.82155 -0.010990839 0.012067964 -0.14292204 0.097881562 -452.82155 0 1358490 -452.82155 -452.82155 -0.00055037676 0.034856061 0.0051515677 -0.041658759 -452.82155 0 Loop time of 1.21857 on 1 procs for 816 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 = -452.813523791 -452.821551867 -452.821551867 Force two-norm initial, final = 1.27836 6.12493e-05 Force max component initial, final = 1.18103 4.42608e-05 Final line search alpha, max atom move = 1 4.42608e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88861 | 0.88861 | 0.88861 | 0.0 | 72.92 Neigh | 0.15035 | 0.15035 | 0.15035 | 0.0 | 12.34 Comm | 0.04095 | 0.04095 | 0.04095 | 0.0 | 3.36 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.07 Other | | 0.1377 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 364 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358490 -452.74286 -452.74286 797.57424 652.621 531.31954 1208.7822 -452.74286 0 1358500 -452.74866 -452.74866 497.93534 418.70777 929.20791 145.89034 -452.74866 0 1358600 -452.74979 -452.74979 2.8606543 0.17234109 -1.0388995 9.4485213 -452.74979 0 1358700 -452.74983 -452.74983 2.5020724 1.5340466 3.4612816 2.5108889 -452.74983 0 1358800 -452.74985 -452.74985 6.0005896 0.0051087391 4.4894519 13.507208 -452.74985 0 1358900 -452.74985 -452.74985 -1.8184439 -2.4502791 -1.8619216 -1.1431311 -452.74985 0 1359000 -452.74985 -452.74985 8.695006 11.373841 11.34497 3.3662068 -452.74985 0 1359100 -452.74985 -452.74985 0.33527614 -0.22261783 0.089159012 1.1392872 -452.74985 0 1359200 -452.74985 -452.74985 -0.022817894 -0.023759152 -0.17282217 0.12812764 -452.74985 0 1359300 -452.74985 -452.74985 0.04416383 -0.00015617458 0.12028464 0.012363027 -452.74985 0 1359400 -452.74985 -452.74985 0.01143818 0.024940673 0.0038677738 0.0055060923 -452.74985 0 1359500 -452.74985 -452.74985 0.011965237 0.022358423 -0.0059632978 0.019500586 -452.74985 0 1359501 -452.74985 -452.74985 -0.0061810449 -0.00033888755 -0.013168064 -0.0050361829 -452.74985 0 Loop time of 1.20468 on 1 procs for 1011 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 = -452.742855143 -452.749854612 -452.749854612 Force two-norm initial, final = 1.59988 1.59587e-05 Force max component initial, final = 1.28519 1.40046e-05 Final line search alpha, max atom move = 1 1.40046e-05 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89664 | 0.89664 | 0.89664 | 0.0 | 74.43 Neigh | 0.18505 | 0.18505 | 0.18505 | 0.0 | 15.36 Comm | 0.036133 | 0.036133 | 0.036133 | 0.0 | 3.00 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.09 Other | | 0.08559 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 326 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359501 -452.76376 -452.76376 189.57365 -8.9136743 450.04366 127.59096 -452.76376 0 1359600 -452.76413 -452.76413 -50.289998 -50.704424 -32.919784 -67.245784 -452.76413 0 1359700 -452.76415 -452.76415 4.3904037 7.8605495 10.535981 -5.2253191 -452.76415 0 1359800 -452.76416 -452.76416 -0.72577294 0.58643926 0.1270062 -2.8907643 -452.76416 0 1359900 -452.76416 -452.76416 3.4757991 -4.5033407 -8.102068 23.032806 -452.76416 0 1360000 -452.76417 -452.76417 0.34014886 -0.15334888 -0.3607354 1.5345308 -452.76417 0 1360100 -452.76417 -452.76417 -1.2345714 -0.67379609 -0.48537123 -2.544547 -452.76417 0 1360200 -452.76417 -452.76417 -2.0893984 -1.0276121 -3.277233 -1.9633502 -452.76417 0 1360300 -452.76417 -452.76417 -0.92066216 -1.6900887 0.50226739 -1.5741652 -452.76417 0 1360400 -452.76417 -452.76417 -0.072194428 -0.080594799 -0.054907666 -0.081080818 -452.76417 0 1360500 -452.76417 -452.76417 -0.16202847 -0.10040373 -0.14485801 -0.24082368 -452.76417 0 1360600 -452.76417 -452.76417 0.03267061 -0.028063872 0.096198049 0.029877652 -452.76417 0 1360648 -452.76417 -452.76417 0.029760546 0.019680984 0.032007665 0.037592988 -452.76417 0 Loop time of 1.0108 on 1 procs for 1147 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 = -452.763763852 -452.764172814 -452.764172814 Force two-norm initial, final = 0.49855 9.4391e-05 Force max component initial, final = 0.47866 3.99855e-05 Final line search alpha, max atom move = 1 3.99855e-05 Iterations, force evaluations = 1147 2301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74328 | 0.74328 | 0.74328 | 0.0 | 73.53 Neigh | 0.13719 | 0.13719 | 0.13719 | 0.0 | 13.57 Comm | 0.037329 | 0.037329 | 0.037329 | 0.0 | 3.69 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.11 Other | | 0.09171 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 349 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360648 -452.70011 -452.70011 169.82123 38.800699 120.81808 349.8449 -452.70011 0 1360700 -452.70237 -452.70237 17.488901 12.589855 24.367612 15.509236 -452.70237 0 1360800 -452.70247 -452.70247 2.0119373 7.7425588 10.928455 -12.635202 -452.70247 0 1360900 -452.70249 -452.70249 1.2550314 -11.789765 -9.8353552 25.390215 -452.70249 0 1361000 -452.7025 -452.7025 -0.87511215 -0.38217343 -2.1455928 -0.097570263 -452.7025 0 1361100 -452.70251 -452.70251 -0.44143666 0.15510589 0.49351336 -1.9729292 -452.70251 0 1361200 -452.70252 -452.70252 0.1824114 0.11616277 0.23624837 0.19482306 -452.70252 0 1361300 -452.70252 -452.70252 -0.015375505 -0.16811878 -0.056063635 0.1780559 -452.70252 0 1361400 -452.70252 -452.70252 0.040366127 0.10472188 -0.0024975838 0.018874087 -452.70252 0 1361468 -452.70252 -452.70252 0.079139147 0.13496576 -0.010076738 0.11252842 -452.70252 0 Loop time of 0.770967 on 1 procs for 820 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 = -452.700110705 -452.702517673 -452.702517673 Force two-norm initial, final = 0.441651 0.000188325 Force max component initial, final = 0.372137 0.000143598 Final line search alpha, max atom move = 1 0.000143598 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52523 | 0.52523 | 0.52523 | 0.0 | 68.13 Neigh | 0.15092 | 0.15092 | 0.15092 | 0.0 | 19.58 Comm | 0.029964 | 0.029964 | 0.029964 | 0.0 | 3.89 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.11 Other | | 0.06386 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 359 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361468 -452.63946 -452.63946 257.34946 86.588031 81.433079 604.02727 -452.63946 0 1361500 -452.64126 -452.64126 -86.027623 -88.43545 -88.59101 -81.05641 -452.64126 0 1361600 -452.64142 -452.64142 -1.3895697 -2.6865168 -3.0796201 1.5974278 -452.64142 0 1361700 -452.64144 -452.64144 1.937163 6.8725982 -2.1873749 1.1262658 -452.64144 0 1361800 -452.64144 -452.64144 4.2253222 6.9569606 4.4061666 1.3128395 -452.64144 0 1361900 -452.64144 -452.64144 -0.39524621 -0.03016854 -0.62803411 -0.52753598 -452.64144 0 1362000 -452.64144 -452.64144 -0.26348998 0.13079004 -0.40524255 -0.51601744 -452.64144 0 1362100 -452.64144 -452.64144 0.058781622 0.12193903 -0.01738672 0.071792552 -452.64144 0 1362188 -452.64144 -452.64144 0.0031355628 0.023526217 0.014296554 -0.028416082 -452.64144 0 Loop time of 0.772064 on 1 procs for 720 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 = -452.639458936 -452.641440448 -452.641440448 Force two-norm initial, final = 0.679758 4.22981e-05 Force max component initial, final = 0.642598 3.0225e-05 Final line search alpha, max atom move = 1 3.0225e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58678 | 0.58678 | 0.58678 | 0.0 | 76.00 Neigh | 0.10443 | 0.10443 | 0.10443 | 0.0 | 13.53 Comm | 0.023448 | 0.023448 | 0.023448 | 0.0 | 3.04 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.09 Other | | 0.05657 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 208 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 : 1362188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362188 -452.58308 -452.58308 217.88027 33.989314 103.22291 516.42858 -452.58308 0 1362200 -452.58433 -452.58433 -55.630742 14.399246 105.72681 -287.01828 -452.58433 0 1362300 -452.58466 -452.58466 6.583534 24.29139 7.3697812 -11.910569 -452.58466 0 1362400 -452.58468 -452.58468 0.90286957 1.0394094 0.71076787 0.95843142 -452.58468 0 1362500 -452.58468 -452.58468 -0.065043097 -0.1094958 -0.16384855 0.078215057 -452.58468 0 1362600 -452.58468 -452.58468 2.0524047 0.88355824 7.672751 -2.3990951 -452.58468 0 1362700 -452.58468 -452.58468 -0.050850473 -0.048920457 -0.081581719 -0.022049245 -452.58468 0 1362800 -452.58468 -452.58468 -0.009672298 -0.011781828 -0.012212969 -0.0050220972 -452.58468 0 1362900 -452.58468 -452.58468 -0.0040049959 -0.007727624 -0.055200811 0.050913447 -452.58468 0 1362989 -452.58468 -452.58468 -0.0011511806 9.9552052e-06 -0.0086156232 0.0051521262 -452.58468 0 Loop time of 0.813841 on 1 procs for 801 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 = -452.583077101 -452.584678549 -452.584678549 Force two-norm initial, final = 0.582163 1.21575e-05 Force max component initial, final = 0.549471 9.1682e-06 Final line search alpha, max atom move = 1 9.1682e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62977 | 0.62977 | 0.62977 | 0.0 | 77.38 Neigh | 0.097692 | 0.097692 | 0.097692 | 0.0 | 12.00 Comm | 0.02448 | 0.02448 | 0.02448 | 0.0 | 3.01 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.06102 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 208 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362989 -452.53665 -452.53665 -32.248313 -135.48704 -238.64518 277.38728 -452.53665 0 1363000 -452.53705 -452.53705 -74.784342 -19.988801 -83.156178 -121.20805 -452.53705 0 1363100 -452.5371 -452.5371 -1.0415784 -0.16238078 -0.93905348 -2.023301 -452.5371 0 1363200 -452.53711 -452.53711 -1.1230005 -1.8410182 -2.2239583 0.69597497 -452.53711 0 1363300 -452.53711 -452.53711 0.050010221 0.093111184 0.0083874547 0.048532026 -452.53711 0 1363400 -452.53711 -452.53711 -1.1746984 -2.3197942 -1.2683266 0.064025635 -452.53711 0 1363500 -452.53711 -452.53711 0.0014040937 0.001440582 -0.00086147443 0.0036331734 -452.53711 0 1363600 -452.53711 -452.53711 0.00019443432 -0.00091584441 0.00036438368 0.0011347637 -452.53711 0 1363700 -452.53711 -452.53711 -6.2480054e-09 2.3178198e-07 1.4152324e-06 -1.6657584e-06 -452.53711 0 1363744 -452.53711 -452.53711 1.4989143e-06 -1.098765e-06 -1.3762447e-06 6.9717525e-06 -452.53711 0 Loop time of 0.588453 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.536652814 -452.537106384 -452.537106384 Force two-norm initial, final = 0.422667 8.96964e-09 Force max component initial, final = 0.295178 7.41724e-09 Final line search alpha, max atom move = 1 7.41724e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46249 | 0.46249 | 0.46249 | 0.0 | 78.59 Neigh | 0.050271 | 0.050271 | 0.050271 | 0.0 | 8.54 Comm | 0.020141 | 0.020141 | 0.020141 | 0.0 | 3.42 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.11 Other | | 0.05473 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363744 -452.50059 -452.50059 47.738234 -15.15141 -93.56338 251.92949 -452.50059 0 1363800 -452.50092 -452.50092 9.7232186 9.2667016 7.6279268 12.275027 -452.50092 0 1363900 -452.50094 -452.50094 0.64832367 0.93206138 -0.37142646 1.3843361 -452.50094 0 1364000 -452.50094 -452.50094 1.294111 1.0098656 1.8349219 1.0375454 -452.50094 0 1364100 -452.50094 -452.50094 0.1014783 0.10292566 0.10040923 0.10110002 -452.50094 0 1364200 -452.50094 -452.50094 -0.018267635 -0.025596107 -0.045122164 0.015915365 -452.50094 0 1364300 -452.50094 -452.50094 -0.029138737 -0.049725306 -0.022329766 -0.015361139 -452.50094 0 1364319 -452.50094 -452.50094 0.012087015 -0.00015367435 0.012261492 0.024153227 -452.50094 0 Loop time of 0.555454 on 1 procs for 575 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 = -452.500594499 -452.500940651 -452.500940651 Force two-norm initial, final = 0.295216 3.21451e-05 Force max component initial, final = 0.268089 2.56996e-05 Final line search alpha, max atom move = 1 2.56996e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41389 | 0.41389 | 0.41389 | 0.0 | 74.51 Neigh | 0.078215 | 0.078215 | 0.078215 | 0.0 | 14.08 Comm | 0.017296 | 0.017296 | 0.017296 | 0.0 | 3.11 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.10 Other | | 0.0454 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 118 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364319 -452.47622 -452.47622 156.27127 251.14556 -26.216511 243.88476 -452.47622 0 1364400 -452.47656 -452.47656 -3.8891495 -5.9107497 2.8065663 -8.5632651 -452.47656 0 1364500 -452.47657 -452.47657 0.24098265 0.37979718 0.11862197 0.2245288 -452.47657 0 1364600 -452.47657 -452.47657 -0.028790246 -0.11020076 0.00051302587 0.023316993 -452.47657 0 1364700 -452.47657 -452.47657 0.00047679263 0.014631164 -0.01597794 0.0027771539 -452.47657 0 1364800 -452.47657 -452.47657 -2.4276484e-05 -2.7634014e-05 1.0934957e-08 -4.5206373e-05 -452.47657 0 1364900 -452.47657 -452.47657 -2.7056554e-06 -4.0871539e-06 -1.144496e-06 -2.8853163e-06 -452.47657 0 1365000 -452.47657 -452.47657 -1.1791288e-08 -1.0207965e-08 -3.3505171e-08 8.3392735e-09 -452.47657 0 1365100 -452.47657 -452.47657 -1.1221006e-08 2.9919573e-09 -2.4437341e-08 -1.2217634e-08 -452.47657 0 1365110 -452.47657 -452.47657 -3.9492101e-08 -8.3443045e-08 -1.6808238e-08 -1.822502e-08 -452.47657 0 Loop time of 1.164 on 1 procs for 791 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 = -452.476221827 -452.476572358 -452.476572358 Force two-norm initial, final = 0.380032 9.30692e-11 Force max component initial, final = 0.267266 8.87915e-11 Final line search alpha, max atom move = 1 8.87915e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91965 | 0.91965 | 0.91965 | 0.0 | 79.01 Neigh | 0.081639 | 0.081639 | 0.081639 | 0.0 | 7.01 Comm | 0.055342 | 0.055342 | 0.055342 | 0.0 | 4.75 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.07 Other | | 0.1065 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365110 -452.47141 -452.47141 195.83615 407.07741 -4.8365803 185.26761 -452.47141 0 1365200 -452.47164 -452.47164 -5.3282126 -2.9259604 -0.9970472 -12.06163 -452.47164 0 1365300 -452.47165 -452.47165 -0.033130031 -0.039972312 -0.14698148 0.087563698 -452.47165 0 1365400 -452.47165 -452.47165 0.047562596 0.0069278287 0.093873723 0.041886237 -452.47165 0 1365500 -452.47165 -452.47165 0.028651771 0.082671682 -0.013370339 0.016653971 -452.47165 0 1365600 -452.47165 -452.47165 0.039650781 0.036807754 0.060096646 0.022047944 -452.47165 0 1365700 -452.47165 -452.47165 0.025868332 0.065488082 -0.019812244 0.03192916 -452.47165 0 1365800 -452.47165 -452.47165 0.020622164 0.029310006 0.030327026 0.0022294603 -452.47165 0 1365900 -452.47165 -452.47165 0.0073256938 0.014302089 0.0022887694 0.0053862231 -452.47165 0 1365954 -452.47165 -452.47165 0.0085427261 0.0089572435 0.010520075 0.0061508599 -452.47165 0 Loop time of 0.904469 on 1 procs for 844 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 = -452.47140561 -452.471646147 -452.471646147 Force two-norm initial, final = 0.478995 1.63156e-05 Force max component initial, final = 0.433247 1.11995e-05 Final line search alpha, max atom move = 1 1.11995e-05 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71286 | 0.71286 | 0.71286 | 0.0 | 78.82 Neigh | 0.058942 | 0.058942 | 0.058942 | 0.0 | 6.52 Comm | 0.039064 | 0.039064 | 0.039064 | 0.0 | 4.32 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.09 Other | | 0.0927 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 136 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365954 -452.47332 -452.47332 -86.019056 -157.86039 -13.196961 -86.999821 -452.47332 0 1366000 -452.47338 -452.47338 3.3418001 3.7933216 4.2737988 1.9582798 -452.47338 0 1366100 -452.47338 -452.47338 -0.79400041 -0.71259202 -0.72998124 -0.93942796 -452.47338 0 1366200 -452.47338 -452.47338 0.47488598 1.1211097 0.077902811 0.22564546 -452.47338 0 1366300 -452.47339 -452.47339 -0.4303759 -0.56234351 -0.66106944 -0.067714746 -452.47339 0 1366400 -452.47339 -452.47339 -0.0026993063 -0.27724199 0.53454262 -0.26539855 -452.47339 0 1366500 -452.47339 -452.47339 -0.0053174199 -0.014737163 0.0030164489 -0.0042315456 -452.47339 0 1366600 -452.47339 -452.47339 -0.00090671405 -0.0012512099 -0.00032450791 -0.0011444243 -452.47339 0 1366700 -452.47339 -452.47339 3.3967076e-05 0.00040444903 -0.000321928 1.9380193e-05 -452.47339 0 1366728 -452.47339 -452.47339 8.8681818e-08 -5.3737043e-07 9.9322507e-07 -1.8980919e-07 -452.47339 0 Loop time of 1.33801 on 1 procs for 774 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 = -452.473323658 -452.473385205 -452.473385205 Force two-norm initial, final = 0.194361 1.36739e-08 Force max component initial, final = 0.168026 3.86783e-09 Final line search alpha, max atom move = 1 3.86783e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0896 | 1.0896 | 1.0896 | 0.0 | 81.44 Neigh | 0.072884 | 0.072884 | 0.072884 | 0.0 | 5.45 Comm | 0.037687 | 0.037687 | 0.037687 | 0.0 | 2.82 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.06 Other | | 0.1369 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15530 ave 15530 max 15530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15530 Ave neighs/atom = 133.879 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366728 -452.49324 -452.49324 -232.74736 -426.71179 -1.8537091 -269.67658 -452.49324 0 1366800 -452.49369 -452.49369 -20.464748 -21.850508 -21.905759 -17.637976 -452.49369 0 1366900 -452.4937 -452.4937 0.2750304 0.50919788 1.0931338 -0.77724043 -452.4937 0 1367000 -452.4937 -452.4937 0.87490616 1.7412506 0.39421707 0.4892508 -452.4937 0 1367100 -452.4937 -452.4937 -0.089351371 -0.11050448 -0.079971684 -0.077577948 -452.4937 0 1367141 -452.4937 -452.4937 0.11162603 0.09355146 0.068594171 0.17273247 -452.4937 0 Loop time of 0.787139 on 1 procs for 413 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 = -452.49323515 -452.493701299 -452.493701299 Force two-norm initial, final = 0.542885 0.000243613 Force max component initial, final = 0.454168 0.00018383 Final line search alpha, max atom move = 1 0.00018383 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61766 | 0.61766 | 0.61766 | 0.0 | 78.47 Neigh | 0.11035 | 0.11035 | 0.11035 | 0.0 | 14.02 Comm | 0.014781 | 0.014781 | 0.014781 | 0.0 | 1.88 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.05 Other | | 0.04385 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 116 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367141 -452.52676 -452.52676 -66.049243 -9.6977793 50.493574 -238.94352 -452.52676 0 1367200 -452.52706 -452.52706 21.178965 24.653343 26.16114 12.722413 -452.52706 0 1367300 -452.52708 -452.52708 -2.5956713 0.46199698 -4.4939906 -3.7550204 -452.52708 0 1367400 -452.52708 -452.52708 0.55886481 1.2074661 0.8579892 -0.38886083 -452.52708 0 1367500 -452.52708 -452.52708 -0.15782751 -0.19283056 -0.082052348 -0.19859961 -452.52708 0 1367600 -452.52708 -452.52708 0.0016591629 0.0035910371 -0.00287449 0.0042609417 -452.52708 0 1367700 -452.52708 -452.52708 0.0036148085 0.001171607 0.0053045029 0.0043683157 -452.52708 0 1367800 -452.52708 -452.52708 0.0001854553 0.00019581788 9.3220561e-05 0.00026732747 -452.52708 0 1367821 -452.52708 -452.52708 -2.8463737e-05 -4.489902e-05 -1.304233e-05 -2.7449862e-05 -452.52708 0 Loop time of 0.845586 on 1 procs for 680 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 = -452.526762437 -452.5270817 -452.5270817 Force two-norm initial, final = 0.268806 7.53207e-08 Force max component initial, final = 0.254285 4.77789e-08 Final line search alpha, max atom move = 1 4.77789e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67636 | 0.67636 | 0.67636 | 0.0 | 79.99 Neigh | 0.073924 | 0.073924 | 0.073924 | 0.0 | 8.74 Comm | 0.022666 | 0.022666 | 0.022666 | 0.0 | 2.68 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.08 Other | | 0.07179 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15526 ave 15526 max 15526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15526 Ave neighs/atom = 133.845 Neighbor list builds = 170 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367821 -452.57074 -452.57074 19.758071 129.45326 189.99308 -260.17213 -452.57074 0 1367900 -452.57113 -452.57113 -12.592924 -12.71425 -9.99756 -15.066961 -452.57113 0 1368000 -452.57115 -452.57115 2.6126245 1.0770394 5.1104111 1.6504229 -452.57115 0 1368100 -452.57115 -452.57115 -0.66981539 -0.46301058 -1.0798341 -0.46660148 -452.57115 0 1368200 -452.57115 -452.57115 0.0038551012 0.017523978 0.081167758 -0.087126433 -452.57115 0 1368300 -452.57115 -452.57115 0.099794223 0.049127667 0.098147007 0.15210799 -452.57115 0 1368400 -452.57115 -452.57115 -0.035551093 -0.086709625 -0.012171178 -0.0077724777 -452.57115 0 1368500 -452.57115 -452.57115 0.014149487 0.010079125 0.025777733 0.0065916024 -452.57115 0 1368600 -452.57115 -452.57115 -4.7569366e-05 0.0011982983 -0.00045122027 -0.00088978615 -452.57115 0 1368700 -452.57115 -452.57115 -1.0206887e-05 0.00012289726 -5.419649e-07 -0.00015297596 -452.57115 0 1368800 -452.57115 -452.57115 -2.0698532e-05 -0.00010407971 3.0042421e-05 1.1941696e-05 -452.57115 0 1368900 -452.57115 -452.57115 4.7347701e-05 3.9800927e-05 5.3120266e-05 4.9121909e-05 -452.57115 0 1368903 -452.57115 -452.57115 -5.2623665e-06 -6.1330632e-06 -7.3697731e-06 -2.2842632e-06 -452.57115 0 Loop time of 1.2316 on 1 procs for 1082 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 = -452.570742816 -452.571152655 -452.571152655 Force two-norm initial, final = 0.37662 1.10569e-08 Force max component initial, final = 0.276863 7.84146e-09 Final line search alpha, max atom move = 1 7.84146e-09 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98096 | 0.98096 | 0.98096 | 0.0 | 79.65 Neigh | 0.085176 | 0.085176 | 0.085176 | 0.0 | 6.92 Comm | 0.033064 | 0.033064 | 0.033064 | 0.0 | 2.68 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.10 Other | | 0.131 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15530 ave 15530 max 15530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15530 Ave neighs/atom = 133.879 Neighbor list builds = 174 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368903 -452.62549 -452.62549 -156.17302 21.00953 -45.343365 -444.18524 -452.62549 0 1369000 -452.62662 -452.62662 -2.8020906 -0.63400292 -0.017692419 -7.7545763 -452.62662 0 1369100 -452.62664 -452.62664 1.3391839 8.3532537 -3.6004067 -0.73529518 -452.62664 0 1369200 -452.62665 -452.62665 0.77813174 0.13636771 0.42798223 1.7700453 -452.62665 0 1369300 -452.62665 -452.62665 0.0062247928 0.015022369 0.0011576674 0.002494342 -452.62665 0 1369400 -452.62665 -452.62665 -0.029146746 0.013078421 -0.028355116 -0.072163544 -452.62665 0 1369483 -452.62665 -452.62665 -0.0046226544 -0.0040759297 -0.0048861009 -0.0049059325 -452.62665 0 Loop time of 0.748916 on 1 procs for 580 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 = -452.625494356 -452.62664733 -452.62664733 Force two-norm initial, final = 0.492654 9.06803e-06 Force max component initial, final = 0.472673 5.22133e-06 Final line search alpha, max atom move = 1 5.22133e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56402 | 0.56402 | 0.56402 | 0.0 | 75.31 Neigh | 0.097091 | 0.097091 | 0.097091 | 0.0 | 12.96 Comm | 0.037262 | 0.037262 | 0.037262 | 0.0 | 4.98 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.08 Other | | 0.04987 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 213 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369483 -452.68454 -452.68454 -247.9801 -40.185553 -148.04163 -555.71311 -452.68454 0 1369500 -452.68589 -452.68589 228.31403 324.9924 288.35417 71.595524 -452.68589 0 1369600 -452.68641 -452.68641 -52.616797 -48.917709 -92.141774 -16.790909 -452.68641 0 1369700 -452.68645 -452.68645 -8.6884685 -6.7023937 -8.0287626 -11.334249 -452.68645 0 1369800 -452.68645 -452.68645 -0.27362982 -0.33660241 -0.27553076 -0.20875628 -452.68645 0 1369900 -452.68645 -452.68645 -0.064107853 0.83410486 -1.8907309 0.8643025 -452.68645 0 1370000 -452.68645 -452.68645 0.002064787 -0.015374924 0.0041044976 0.017464787 -452.68645 0 1370100 -452.68645 -452.68645 0.0028299512 0.0033027862 0.0020527888 0.0031342788 -452.68645 0 1370200 -452.68645 -452.68645 -0.0014561807 -0.0037237804 -0.0029618966 0.0023171349 -452.68645 0 1370300 -452.68645 -452.68645 1.2557889e-07 9.8016042e-07 7.8233609e-07 -1.3857598e-06 -452.68645 0 1370400 -452.68645 -452.68645 9.3279726e-10 9.4415617e-08 -1.2371917e-07 3.2101949e-08 -452.68645 0 1370500 -452.68645 -452.68645 4.1210052e-08 3.4219809e-08 4.6232332e-08 4.3178015e-08 -452.68645 0 1370577 -452.68645 -452.68645 -4.5295602e-10 -7.7842246e-10 6.2492166e-10 -1.2053673e-09 -452.68645 0 Loop time of 1.29593 on 1 procs for 1094 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 = -452.68453944 -452.68645045 -452.68645045 Force two-norm initial, final = 0.635292 3.17256e-12 Force max component initial, final = 0.591295 1.2827e-12 Final line search alpha, max atom move = 1 1.2827e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99427 | 0.99427 | 0.99427 | 0.0 | 76.72 Neigh | 0.10266 | 0.10266 | 0.10266 | 0.0 | 7.92 Comm | 0.034678 | 0.034678 | 0.034678 | 0.0 | 2.68 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.09 Other | | 0.1629 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 218 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370577 -452.74434 -452.74434 -115.60061 90.265903 -87.383963 -349.68378 -452.74434 0 1370600 -452.74573 -452.74573 -472.54948 -496.34224 -515.04201 -406.26418 -452.74573 0 1370700 -452.74652 -452.74652 -22.683312 -28.382437 -29.336655 -10.330846 -452.74652 0 1370800 -452.74663 -452.74663 2.9438472 5.4681444 5.0711305 -1.7077334 -452.74663 0 1370900 -452.74664 -452.74664 10.467278 11.790573 11.76158 7.8496801 -452.74664 0 1371000 -452.74665 -452.74665 0.22298063 -0.41228538 -0.42088017 1.5021075 -452.74665 0 1371100 -452.74666 -452.74666 0.81523191 1.1903969 1.1067234 0.1485754 -452.74666 0 1371200 -452.74666 -452.74666 0.24731996 -2.354371 3.9043044 -0.80797346 -452.74666 0 1371300 -452.74666 -452.74666 0.027960903 0.045613312 0.0009144938 0.037354902 -452.74666 0 1371400 -452.74666 -452.74666 0.036532184 0.025187702 0.067248872 0.017159976 -452.74666 0 1371500 -452.74666 -452.74666 0.013436793 -0.0044008744 0.0041518143 0.04055944 -452.74666 0 1371600 -452.74666 -452.74666 0.014218418 -0.0098519513 0.021712256 0.030794949 -452.74666 0 1371700 -452.74666 -452.74666 0.0022021515 -0.00017587213 -0.0041598798 0.010942206 -452.74666 0 1371800 -452.74666 -452.74666 -0.00076524215 2.3179735e-05 -0.00096392763 -0.0013549785 -452.74666 0 1371835 -452.74666 -452.74666 0.0010535303 0.00091453082 1.6109585e-05 0.0022299506 -452.74666 0 Loop time of 1.85235 on 1 procs for 1258 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 = -452.744336489 -452.746663273 -452.746663273 Force two-norm initial, final = 0.427429 2.99413e-06 Force max component initial, final = 0.372015 2.37304e-06 Final line search alpha, max atom move = 1 2.37304e-06 Iterations, force evaluations = 1258 2531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3106 | 1.3106 | 1.3106 | 0.0 | 70.75 Neigh | 0.32551 | 0.32551 | 0.32551 | 0.0 | 17.57 Comm | 0.068347 | 0.068347 | 0.068347 | 0.0 | 3.69 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.07 Other | | 0.1463 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 462 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371835 -452.82115 -452.82115 -945.10157 -626.35668 -633.04778 -1575.9003 -452.82115 0 1371900 -452.83282 -452.83282 60.294359 -34.889635 117.54075 98.23196 -452.83282 0 1372000 -452.83396 -452.83396 -85.671831 -91.336723 -87.733618 -77.945153 -452.83396 0 1372100 -452.83403 -452.83403 -46.340717 -93.374921 -42.752503 -2.8947283 -452.83403 0 1372200 -452.83407 -452.83407 -1.4628789 -2.0042777 -2.4245419 0.04018298 -452.83407 0 1372300 -452.83408 -452.83408 2.2817672 3.3805498 1.9585928 1.506159 -452.83408 0 1372400 -452.83408 -452.83408 -0.32300045 -0.075567259 -0.71646029 -0.17697381 -452.83408 0 1372500 -452.83408 -452.83408 0.64952827 0.49054707 0.60329221 0.85474554 -452.83408 0 1372600 -452.83408 -452.83408 0.005119783 -0.010286913 0.028846537 -0.0032002755 -452.83408 0 1372700 -452.83408 -452.83408 -0.0017927714 -0.0023517566 -0.0013880877 -0.0016384698 -452.83408 0 1372800 -452.83408 -452.83408 -0.00075195426 -1.8680426e-05 -0.0010459154 -0.0011912669 -452.83408 0 1372900 -452.83408 -452.83408 2.4124916e-06 -2.9625496e-05 -3.4164765e-05 7.1027736e-05 -452.83408 0 1372991 -452.83408 -452.83408 1.1440204e-06 8.7466926e-06 2.5296473e-06 -7.8442788e-06 -452.83408 0 Loop time of 1.54171 on 1 procs for 1156 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 = -452.821145864 -452.834084617 -452.834084617 Force two-norm initial, final = 1.95475 1.7364e-08 Force max component initial, final = 1.67618 9.29568e-09 Final line search alpha, max atom move = 1 9.29568e-09 Iterations, force evaluations = 1156 2337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 68.81 Neigh | 0.28483 | 0.28483 | 0.28483 | 0.0 | 18.48 Comm | 0.052856 | 0.052856 | 0.052856 | 0.0 | 3.43 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.07 Other | | 0.1419 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 439 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372991 -452.93304 -452.93304 -476.16258 -161.80467 -331.90961 -934.77346 -452.93304 0 1373000 -452.93679 -452.93679 183.21603 340.79183 263.97229 -55.116027 -452.93679 0 1373100 -452.93848 -452.93848 -13.548523 -22.071801 -25.856174 7.2824043 -452.93848 0 1373200 -452.93855 -452.93855 11.536404 13.690065 21.244082 -0.32493453 -452.93855 0 1373300 -452.93856 -452.93856 2.5839631 1.71915 -0.29001046 6.3227497 -452.93856 0 1373400 -452.93857 -452.93857 -3.3550657 -4.2485888 -8.1304771 2.3138686 -452.93857 0 1373500 -452.93857 -452.93857 0.0059319822 0.31085676 -0.059610967 -0.23344984 -452.93857 0 1373600 -452.93857 -452.93857 -0.0088894401 -0.046258749 -0.0091905863 0.028781015 -452.93857 0 1373700 -452.93857 -452.93857 -0.0020300743 0.019073229 -0.012151547 -0.013011905 -452.93857 0 1373798 -452.93857 -452.93857 0.0033479112 0.0099416036 0.011681438 -0.011579308 -452.93857 0 Loop time of 0.818773 on 1 procs for 807 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 = -452.933037694 -452.938565318 -452.938565318 Force two-norm initial, final = 1.10222 2.27255e-05 Force max component initial, final = 0.993601 1.24135e-05 Final line search alpha, max atom move = 1 1.24135e-05 Iterations, force evaluations = 807 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56279 | 0.56279 | 0.56279 | 0.0 | 68.74 Neigh | 0.14256 | 0.14256 | 0.14256 | 0.0 | 17.41 Comm | 0.035459 | 0.035459 | 0.035459 | 0.0 | 4.33 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.09 Other | | 0.07705 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 344 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373798 -453.03688 -453.03688 -315.70128 -26.82966 -211.15548 -709.1187 -453.03688 0 1373800 -453.03706 -453.03706 59.123545 -42.173202 -27.037626 246.58146 -453.03706 0 1373900 -453.04093 -453.04093 9.1187817 11.815904 -15.749562 31.290003 -453.04093 0 1374000 -453.04099 -453.04099 -15.837466 -14.727345 -25.300486 -7.4845672 -453.04099 0 1374100 -453.04099 -453.04099 -2.1531664 -1.7407895 -3.2762048 -1.4425049 -453.04099 0 1374200 -453.04099 -453.04099 0.62018992 0.76105521 1.0871422 0.01237238 -453.04099 0 1374300 -453.04099 -453.04099 -0.18692583 -0.19929757 -0.26508479 -0.096395136 -453.04099 0 1374400 -453.04099 -453.04099 0.0090073252 0.043144522 -0.0074628368 -0.00865971 -453.04099 0 1374500 -453.04099 -453.04099 0.012452577 0.026500685 0.0024970252 0.0083600225 -453.04099 0 1374583 -453.04099 -453.04099 -0.00011283442 -0.00031940277 0.00017697058 -0.00019607106 -453.04099 0 Loop time of 0.779829 on 1 procs for 785 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 = -453.036875222 -453.040993731 -453.040993731 Force two-norm initial, final = 0.823759 7.05667e-07 Force max component initial, final = 0.753521 3.3924e-07 Final line search alpha, max atom move = 1 3.3924e-07 Iterations, force evaluations = 785 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58159 | 0.58159 | 0.58159 | 0.0 | 74.58 Neigh | 0.1038 | 0.1038 | 0.1038 | 0.0 | 13.31 Comm | 0.025437 | 0.025437 | 0.025437 | 0.0 | 3.26 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.10 Other | | 0.06809 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 264 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374583 -453.12968 -453.12968 -83.620772 171.8793 -52.225977 -370.51564 -453.12968 0 1374600 -453.13158 -453.13158 71.292156 61.125684 59.031588 93.719197 -453.13158 0 1374700 -453.13209 -453.13209 -26.837309 -30.041978 -29.691357 -20.778592 -453.13209 0 1374800 -453.13213 -453.13213 1.7070752 3.2018347 2.9701 -1.0507091 -453.13213 0 1374900 -453.13216 -453.13216 -32.034254 -30.840494 -32.915334 -32.346935 -453.13216 0 1375000 -453.13216 -453.13216 -1.9446702 -2.4077091 -2.4960296 -0.93027196 -453.13216 0 1375100 -453.13216 -453.13216 4.7226329 -0.53595419 -1.3229426 16.026796 -453.13216 0 1375200 -453.13216 -453.13216 0.37836545 0.19499592 0.50230347 0.43779697 -453.13216 0 1375300 -453.13216 -453.13216 -0.0048044699 -0.0081356914 -0.013506608 0.00722889 -453.13216 0 1375400 -453.13216 -453.13216 0.023103895 0.022068231 0.030495839 0.016747616 -453.13216 0 1375500 -453.13216 -453.13216 -0.010036441 -0.0082108401 -0.0024658308 -0.019432653 -453.13216 0 1375600 -453.13216 -453.13216 0.014299373 0.014462821 0.022200503 0.0062347942 -453.13216 0 1375607 -453.13216 -453.13216 -0.0097919973 -0.008262265 -0.0077393617 -0.013374365 -453.13216 0 Loop time of 0.943914 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.12968186 -453.132161301 -453.132161301 Force two-norm initial, final = 0.47852 1.99147e-05 Force max component initial, final = 0.393634 1.4212e-05 Final line search alpha, max atom move = 1 1.4212e-05 Iterations, force evaluations = 1024 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67487 | 0.67487 | 0.67487 | 0.0 | 71.50 Neigh | 0.152 | 0.152 | 0.152 | 0.0 | 16.10 Comm | 0.035224 | 0.035224 | 0.035224 | 0.0 | 3.73 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.10 Other | | 0.08064 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 378 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375607 -453.21425 -453.21425 -189.37458 -205.26013 -352.54057 -10.32305 -453.21425 0 1375700 -453.21638 -453.21638 10.445564 10.781001 10.808112 9.7475781 -453.21638 0 1375800 -453.21639 -453.21639 -6.7903451 -4.0622062 -3.7724983 -12.536331 -453.21639 0 1375900 -453.21641 -453.21641 -3.3796792 -4.4616501 -2.2929293 -3.3844583 -453.21641 0 1376000 -453.21642 -453.21642 -7.2628533 -0.66663294 -1.7532746 -19.368652 -453.21642 0 1376100 -453.21643 -453.21643 -0.55673124 -0.96878306 -0.11208882 -0.58932185 -453.21643 0 1376200 -453.21643 -453.21643 0.0092158693 -0.010695327 -0.0076584145 0.04600135 -453.21643 0 1376300 -453.21643 -453.21643 0.068723061 0.19145507 0.053724056 -0.039009947 -453.21643 0 1376370 -453.21643 -453.21643 -0.037302519 -0.039217218 -0.016203071 -0.056487268 -453.21643 0 Loop time of 0.928613 on 1 procs for 763 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 = -453.214246175 -453.216433178 -453.216433178 Force two-norm initial, final = 0.47952 7.54948e-05 Force max component initial, final = 0.37449 5.99928e-05 Final line search alpha, max atom move = 1 5.99928e-05 Iterations, force evaluations = 763 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67819 | 0.67819 | 0.67819 | 0.0 | 73.03 Neigh | 0.15501 | 0.15501 | 0.15501 | 0.0 | 16.69 Comm | 0.028981 | 0.028981 | 0.028981 | 0.0 | 3.12 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.0016716 | 0.0016716 | 0.0016716 | 0.0 | 0.18 Other | | 0.06464 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 330 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376370 -453.2872 -453.2872 -324.28038 -259.6495 -100.98061 -612.21103 -453.2872 0 1376400 -453.28979 -453.28979 199.38702 81.09576 138.19793 378.86737 -453.28979 0 1376500 -453.29006 -453.29006 63.524822 84.28656 41.684904 64.603001 -453.29006 0 1376600 -453.29023 -453.29023 -2.9402558 -2.0342864 -3.9085871 -2.8778938 -453.29023 0 1376700 -453.29023 -453.29023 -1.9569962 -2.6458103 -3.0574899 -0.16768838 -453.29023 0 1376800 -453.29026 -453.29026 1.3008995 0.83913495 0.51214435 2.5514192 -453.29026 0 1376900 -453.29026 -453.29026 -7.6550455 -6.3659975 -5.2900519 -11.309087 -453.29026 0 1377000 -453.29026 -453.29026 2.1445992 2.0143844 2.9286989 1.4907143 -453.29026 0 1377100 -453.29026 -453.29026 0.50774917 0.33397137 0.65543038 0.53384576 -453.29026 0 1377200 -453.29026 -453.29026 0.011807077 0.00049751651 0.018709654 0.01621406 -453.29026 0 1377209 -453.29026 -453.29026 -0.0086033168 0.011330851 -0.024265178 -0.012875624 -453.29026 0 Loop time of 0.882805 on 1 procs for 839 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.287198238 -453.290264964 -453.290264964 Force two-norm initial, final = 0.740647 3.35558e-05 Force max component initial, final = 0.650239 2.57668e-05 Final line search alpha, max atom move = 1 2.57668e-05 Iterations, force evaluations = 839 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58602 | 0.58602 | 0.58602 | 0.0 | 66.38 Neigh | 0.19117 | 0.19117 | 0.19117 | 0.0 | 21.66 Comm | 0.034275 | 0.034275 | 0.034275 | 0.0 | 3.88 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.10 Other | | 0.07031 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 466 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377209 -453.33664 -453.33664 -338.18426 -339.96382 8.9670022 -683.55595 -453.33664 0 1377300 -453.33865 -453.33865 -43.067881 -54.541454 -56.653951 -18.00824 -453.33865 0 1377400 -453.33872 -453.33872 40.115726 24.997165 19.554869 75.795143 -453.33872 0 1377500 -453.33875 -453.33875 -2.040148 -0.79568812 -0.463383 -4.8613729 -453.33875 0 1377600 -453.33876 -453.33876 2.8634752 3.7100662 4.42575 0.45460953 -453.33876 0 1377700 -453.33876 -453.33876 1.5558037 6.9252206 0.11160311 -2.3694125 -453.33876 0 1377800 -453.33876 -453.33876 0.23661014 -0.48629628 -0.43914908 1.6352758 -453.33876 0 1377900 -453.33876 -453.33876 0.17839006 -0.25996375 -0.37556706 1.170701 -453.33876 0 1378000 -453.33876 -453.33876 0.55802946 -0.29112066 1.6961251 0.26908397 -453.33876 0 1378100 -453.33876 -453.33876 -0.46769685 -1.8518895 -0.12651204 0.57531104 -453.33876 0 1378200 -453.33876 -453.33876 -0.0033371907 0.0028045916 -0.010717738 -0.0020984255 -453.33876 0 1378264 -453.33876 -453.33876 1.4585645e-05 0.0043078252 -0.0024383498 -0.0018257184 -453.33876 0 Loop time of 1.06427 on 1 procs for 1055 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 = -453.336643374 -453.338764342 -453.338764342 Force two-norm initial, final = 0.825185 5.67167e-06 Force max component initial, final = 0.725912 4.57426e-06 Final line search alpha, max atom move = 1 4.57426e-06 Iterations, force evaluations = 1055 2197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7462 | 0.7462 | 0.7462 | 0.0 | 70.11 Neigh | 0.19232 | 0.19232 | 0.19232 | 0.0 | 18.07 Comm | 0.039099 | 0.039099 | 0.039099 | 0.0 | 3.67 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.11 Other | | 0.08535 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 454 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378264 -453.36062 -453.36062 -150.20713 -263.37229 82.962216 -270.21131 -453.36062 0 1378300 -453.36099 -453.36099 34.744467 5.2836476 -3.5069879 102.45674 -453.36099 0 1378400 -453.36104 -453.36104 -0.03420252 0.11080598 1.1343525 -1.3477661 -453.36104 0 1378500 -453.36104 -453.36104 -1.3081281 -0.8919243 -1.5065844 -1.5258757 -453.36104 0 1378600 -453.36104 -453.36104 0.42979675 0.036129439 0.38584301 0.86741781 -453.36104 0 1378700 -453.36104 -453.36104 -0.093951185 -0.15575452 -0.08471769 -0.041381341 -453.36104 0 1378800 -453.36104 -453.36104 -0.043640257 -0.033974284 -0.038022042 -0.058924444 -453.36104 0 1378880 -453.36104 -453.36104 -0.0022790483 -0.0032485117 -0.0032183259 -0.0003703075 -453.36104 0 Loop time of 0.523384 on 1 procs for 616 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 = -453.360619772 -453.361038638 -453.361038638 Force two-norm initial, final = 0.416617 7.20197e-06 Force max component initial, final = 0.286908 3.44951e-06 Final line search alpha, max atom move = 1 3.44951e-06 Iterations, force evaluations = 616 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40931 | 0.40931 | 0.40931 | 0.0 | 78.20 Neigh | 0.046451 | 0.046451 | 0.046451 | 0.0 | 8.88 Comm | 0.017701 | 0.017701 | 0.017701 | 0.0 | 3.38 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.11 Other | | 0.04925 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 116 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 : 1378880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378880 -453.35904 -453.35904 -41.473648 -230.7721 143.90606 -37.554914 -453.35904 0 1378900 -453.3591 -453.3591 2.3968757 2.5044274 3.6969267 0.98927315 -453.3591 0 1379000 -453.3591 -453.3591 0.28282382 1.1599401 -0.040686381 -0.27078224 -453.3591 0 1379100 -453.3591 -453.3591 0.81521773 -0.44310475 1.7748409 1.113917 -453.3591 0 1379200 -453.3591 -453.3591 -0.0088979184 -0.016087077 -0.015438547 0.0048318686 -453.3591 0 1379300 -453.3591 -453.3591 -6.0073776e-05 -0.00066018814 0.00038473334 9.5233473e-05 -453.3591 0 1379360 -453.3591 -453.3591 -0.00047703042 -0.001056866 -0.00044795862 7.3733398e-05 -453.3591 0 Loop time of 0.392482 on 1 procs for 480 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.359041248 -453.359102081 -453.359102081 Force two-norm initial, final = 0.291931 1.23077e-06 Force max component initial, final = 0.245014 1.12231e-06 Final line search alpha, max atom move = 1 1.12231e-06 Iterations, force evaluations = 480 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31951 | 0.31951 | 0.31951 | 0.0 | 81.41 Neigh | 0.020326 | 0.020326 | 0.020326 | 0.0 | 5.18 Comm | 0.013855 | 0.013855 | 0.013855 | 0.0 | 3.53 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.12 Other | | 0.03824 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379360 -453.3359 -453.3359 105.06765 -160.63605 214.48215 261.35685 -453.3359 0 1379400 -453.33641 -453.33641 0.31375444 -1.9069868 -6.0812757 8.9295258 -453.33641 0 1379500 -453.33654 -453.33654 1.7498296 -0.65405553 -1.0882241 6.9917685 -453.33654 0 1379600 -453.33656 -453.33656 11.492502 10.120671 11.063913 13.292923 -453.33656 0 1379700 -453.33656 -453.33656 -0.021026362 0.30429527 0.16165597 -0.52903032 -453.33656 0 1379800 -453.33656 -453.33656 -1.4381365 3.2147474 2.3248755 -9.8540325 -453.33656 0 1379900 -453.33656 -453.33656 0.10025241 0.48696951 -0.032646328 -0.15356596 -453.33656 0 1379942 -453.33656 -453.33656 0.063574868 -0.034910883 0.047331959 0.17830353 -453.33656 0 Loop time of 0.548345 on 1 procs for 582 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 = -453.335899503 -453.336560029 -453.336560029 Force two-norm initial, final = 0.402281 0.000204159 Force max component initial, final = 0.277481 0.000189272 Final line search alpha, max atom move = 1 0.000189272 Iterations, force evaluations = 582 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39961 | 0.39961 | 0.39961 | 0.0 | 72.88 Neigh | 0.079014 | 0.079014 | 0.079014 | 0.0 | 14.41 Comm | 0.020925 | 0.020925 | 0.020925 | 0.0 | 3.82 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.10 Other | | 0.04812 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 194 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379942 -453.29938 -453.29938 74.340689 -112.0277 168.72365 166.32612 -453.29938 0 1380000 -453.29987 -453.29987 -20.909763 5.1794058 5.922667 -73.831363 -453.29987 0 1380100 -453.29992 -453.29992 2.1075478 10.499574 13.902604 -18.079534 -453.29992 0 1380200 -453.29992 -453.29992 -9.817123 -7.363444 -6.0558116 -16.032113 -453.29992 0 1380300 -453.29993 -453.29993 -2.3378299 -1.717772 -1.6130056 -3.6827119 -453.29993 0 1380400 -453.29995 -453.29995 -0.21977173 -0.70666312 0.48404814 -0.43670021 -453.29995 0 1380500 -453.29995 -453.29995 0.83133356 1.1767267 -0.2105235 1.5277975 -453.29995 0 1380600 -453.29995 -453.29995 0.51790179 0.53568865 0.10974613 0.90827059 -453.29995 0 1380700 -453.29995 -453.29995 0.22703493 0.47492515 -0.18275925 0.3889389 -453.29995 0 1380800 -453.29995 -453.29995 0.00015063075 -0.0058055505 -0.0084321265 0.014689569 -453.29995 0 1380900 -453.29995 -453.29995 -3.4365963e-05 -0.00020361721 5.0835539e-05 4.968378e-05 -453.29995 0 1381000 -453.29995 -453.29995 -5.7010297e-06 -8.961545e-05 -0.00010407183 0.0001765842 -453.29995 0 1381100 -453.29995 -453.29995 -4.004195e-06 -6.8735114e-06 -1.7890212e-06 -3.3500524e-06 -453.29995 0 1381200 -453.29995 -453.29995 4.3268866e-08 7.3991618e-08 -1.6464037e-08 7.2279018e-08 -453.29995 0 1381300 -453.29995 -453.29995 -3.1632222e-09 1.3205808e-08 -1.356067e-08 -9.1348044e-09 -453.29995 0 1381387 -453.29995 -453.29995 -4.4402272e-10 2.5072102e-10 -5.1206596e-10 -1.0707232e-09 -453.29995 0 Loop time of 1.30876 on 1 procs for 1445 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 = -453.299383018 -453.299946381 -453.299946381 Force two-norm initial, final = 0.296396 2.80595e-12 Force max component initial, final = 0.17915 1.13695e-12 Final line search alpha, max atom move = 1 1.13695e-12 Iterations, force evaluations = 1445 2927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0008 | 1.0008 | 1.0008 | 0.0 | 76.47 Neigh | 0.13891 | 0.13891 | 0.13891 | 0.0 | 10.61 Comm | 0.047634 | 0.047634 | 0.047634 | 0.0 | 3.64 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.11 Other | | 0.1197 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 334 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381387 -453.25418 -453.25418 163.29481 -33.834591 192.24218 331.47682 -453.25418 0 1381400 -453.25518 -453.25518 -228.07036 -127.3736 -264.28358 -292.5539 -453.25518 0 1381500 -453.25569 -453.25569 0.8249925 -3.3199204 -1.5431382 7.3380361 -453.25569 0 1381600 -453.25575 -453.25575 -12.931037 -20.686512 -20.626018 2.5194197 -453.25575 0 1381700 -453.25578 -453.25578 -0.47530233 -3.7271679 -5.1027599 7.4040208 -453.25578 0 1381800 -453.25578 -453.25578 0.23980903 0.11818028 0.29929738 0.30194942 -453.25578 0 1381900 -453.25578 -453.25578 0.012082188 -0.15344721 -0.083876623 0.2735704 -453.25578 0 1382000 -453.25578 -453.25578 0.032900843 0.044172983 0.034256329 0.020273217 -453.25578 0 1382100 -453.25578 -453.25578 0.18130724 0.60185207 0.0040536304 -0.061983982 -453.25578 0 1382200 -453.25578 -453.25578 0.047177184 0.09717465 0.001412885 0.042944016 -453.25578 0 1382300 -453.25578 -453.25578 0.014549857 0.0085112139 0.02101708 0.014121277 -453.25578 0 1382361 -453.25578 -453.25578 -0.0027187885 -0.00032932927 -0.0047388395 -0.0030881968 -453.25578 0 Loop time of 1.03187 on 1 procs for 974 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 = -453.254175894 -453.255781458 -453.255781458 Force two-norm initial, final = 0.42593 1.06304e-05 Force max component initial, final = 0.351948 5.03198e-06 Final line search alpha, max atom move = 1 5.03198e-06 Iterations, force evaluations = 974 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7108 | 0.7108 | 0.7108 | 0.0 | 68.88 Neigh | 0.16844 | 0.16844 | 0.16844 | 0.0 | 16.32 Comm | 0.045237 | 0.045237 | 0.045237 | 0.0 | 4.38 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.09 Other | | 0.1062 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 310 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382361 -453.20744 -453.20744 66.089289 9.5961602 91.430355 97.241351 -453.20744 0 1382400 -453.20801 -453.20801 -60.856839 -69.258137 -71.501526 -41.810855 -453.20801 0 1382500 -453.20803 -453.20803 -2.8173063 -2.3832093 -1.9350936 -4.1336159 -453.20803 0 1382600 -453.20804 -453.20804 -1.9063828 -5.2505652 -4.598898 4.1303149 -453.20804 0 1382700 -453.20804 -453.20804 -0.1802669 -0.24726956 -0.30651977 0.012988643 -453.20804 0 1382800 -453.20804 -453.20804 -0.23152121 -0.070284208 -0.59922853 -0.025050894 -453.20804 0 1382900 -453.20804 -453.20804 -0.026703263 -0.025787251 -0.0065842808 -0.047738258 -453.20804 0 1383000 -453.20804 -453.20804 -0.0054295725 -0.0030921271 0.010010673 -0.023207263 -453.20804 0 1383100 -453.20804 -453.20804 -7.3138363e-06 -3.2796454e-05 1.4871242e-05 -4.0162968e-06 -453.20804 0 1383200 -453.20804 -453.20804 8.0796087e-09 2.9114604e-07 -3.2061142e-07 5.3704201e-08 -453.20804 0 1383300 -453.20804 -453.20804 1.1036487e-08 1.8075957e-08 7.7262578e-09 7.3072471e-09 -453.20804 0 1383400 -453.20804 -453.20804 2.8252409e-08 4.4898648e-08 2.8704041e-08 1.1154537e-08 -453.20804 0 1383500 -453.20804 -453.20804 -1.7973741e-09 -3.7457246e-09 -8.1293842e-09 6.4829864e-09 -453.20804 0 1383541 -453.20804 -453.20804 1.9658237e-09 2.0137207e-09 2.9675945e-09 9.1615591e-10 -453.20804 0 Loop time of 1.11563 on 1 procs for 1180 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 = -453.207441957 -453.208037303 -453.208037303 Force two-norm initial, final = 0.178802 5.26216e-12 Force max component initial, final = 0.103261 3.15139e-12 Final line search alpha, max atom move = 1 3.15139e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90922 | 0.90922 | 0.90922 | 0.0 | 81.50 Neigh | 0.073925 | 0.073925 | 0.073925 | 0.0 | 6.63 Comm | 0.034057 | 0.034057 | 0.034057 | 0.0 | 3.05 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.11 Other | | 0.097 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 186 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383541 -453.16144 -453.16144 141.08718 139.29772 97.255189 186.70862 -453.16144 0 1383600 -453.16217 -453.16217 2.8765701 0.46843931 0.25058307 7.9106881 -453.16217 0 1383700 -453.1622 -453.1622 -2.5071945 -1.6370811 -6.4175221 0.53301968 -453.1622 0 1383800 -453.1622 -453.1622 5.6407989 6.3230873 6.0217051 4.5776044 -453.1622 0 1383900 -453.1622 -453.1622 -10.561763 -13.097134 -5.8726549 -12.715499 -453.1622 0 1384000 -453.1622 -453.1622 3.1661862 3.0918701 3.1123348 3.2943536 -453.1622 0 1384100 -453.16221 -453.16221 3.3720972 2.5455494 2.2277471 5.342995 -453.16221 0 1384200 -453.16221 -453.16221 -0.059090918 -0.030939252 -0.1658621 0.019528595 -453.16221 0 1384300 -453.16221 -453.16221 0.0075256686 -0.020799001 0.00210273 0.041273276 -453.16221 0 1384400 -453.16221 -453.16221 0.0043748061 -0.0019928132 0.010021766 0.005095466 -453.16221 0 1384500 -453.16221 -453.16221 0.023743322 0.023679239 0.029704126 0.017846602 -453.16221 0 1384538 -453.16221 -453.16221 0.0048918326 0.015532275 -0.0055516991 0.0046949219 -453.16221 0 Loop time of 0.911214 on 1 procs for 997 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 = -453.161442402 -453.162206832 -453.162206832 Force two-norm initial, final = 0.292618 1.95044e-05 Force max component initial, final = 0.198276 1.64951e-05 Final line search alpha, max atom move = 1 1.64951e-05 Iterations, force evaluations = 997 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6667 | 0.6667 | 0.6667 | 0.0 | 73.17 Neigh | 0.11054 | 0.11054 | 0.11054 | 0.0 | 12.13 Comm | 0.031527 | 0.031527 | 0.031527 | 0.0 | 3.46 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.11 Other | | 0.1013 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 268 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384538 -453.12476 -453.12476 406.74942 666.21846 165.45588 388.57393 -453.12476 0 1384600 -453.12607 -453.12607 15.412523 18.955038 19.219597 8.0629343 -453.12607 0 1384700 -453.12612 -453.12612 7.0322516 5.3489631 3.4002788 12.347513 -453.12612 0 1384800 -453.12612 -453.12612 -3.7645003 -4.9413914 -4.3680003 -1.9841092 -453.12612 0 1384900 -453.12612 -453.12612 -0.054450144 0.08776603 -0.61568971 0.36457325 -453.12612 0 1385000 -453.12612 -453.12612 -0.16030986 -0.2458514 -0.15143056 -0.083647627 -453.12612 0 1385100 -453.12612 -453.12612 -0.062380011 -0.076623323 -0.029770108 -0.080746604 -453.12612 0 1385200 -453.12612 -453.12612 -0.0020265601 -0.0018387438 0.00012771381 -0.0043686503 -453.12612 0 1385300 -453.12612 -453.12612 4.6340041e-06 3.8670798e-06 4.2183362e-06 5.8165963e-06 -453.12612 0 1385400 -453.12612 -453.12612 1.3611615e-07 1.1421722e-07 2.6409122e-07 3.0040019e-08 -453.12612 0 1385478 -453.12612 -453.12612 -1.8008137e-08 -5.2666452e-08 -1.059861e-08 9.2406524e-09 -453.12612 0 Loop time of 1.05681 on 1 procs for 940 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 = -453.124761635 -453.126123867 -453.126123867 Force two-norm initial, final = 0.85118 5.85941e-11 Force max component initial, final = 0.707557 5.59286e-11 Final line search alpha, max atom move = 1 5.59286e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84754 | 0.84754 | 0.84754 | 0.0 | 80.20 Neigh | 0.075599 | 0.075599 | 0.075599 | 0.0 | 7.15 Comm | 0.031346 | 0.031346 | 0.031346 | 0.0 | 2.97 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.08 Other | | 0.1013 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 188 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385478 -453.09895 -453.09895 176.55221 222.6946 62.564137 244.3979 -453.09895 0 1385500 -453.09937 -453.09937 3.1983506 -1.4457579 -6.4902074 17.531017 -453.09937 0 1385600 -453.09944 -453.09944 -1.3625456 1.3827041 1.9396873 -7.410028 -453.09944 0 1385700 -453.09945 -453.09945 -0.16231342 0.48901724 0.93434001 -1.9102975 -453.09945 0 1385800 -453.09945 -453.09945 -0.27126027 -0.52558131 -0.11878406 -0.16941543 -453.09945 0 1385900 -453.09945 -453.09945 -0.13403169 -0.016713963 -0.16816689 -0.21721421 -453.09945 0 1386000 -453.09945 -453.09945 -0.054728654 -0.16537054 0.064394297 -0.063209722 -453.09945 0 1386100 -453.09945 -453.09945 -0.018057358 -0.006762073 -0.023404196 -0.024005803 -453.09945 0 1386200 -453.09945 -453.09945 0.0087120346 0.0138067 -0.00029077576 0.012620179 -453.09945 0 1386300 -453.09945 -453.09945 2.0337079e-05 0.00064550815 -0.0003759648 -0.00020853212 -453.09945 0 1386400 -453.09945 -453.09945 1.1781091e-06 -2.9321309e-08 7.2708378e-07 2.8365648e-06 -453.09945 0 1386500 -453.09945 -453.09945 -2.7486612e-07 1.9564402e-07 -5.5739456e-07 -4.6284781e-07 -453.09945 0 1386518 -453.09945 -453.09945 1.4873464e-08 2.916956e-08 -1.1260455e-09 1.6576877e-08 -453.09945 0 Loop time of 1.26362 on 1 procs for 1040 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 = -453.098947292 -453.09945101 -453.09945101 Force two-norm initial, final = 0.367803 5.77267e-11 Force max component initial, final = 0.259612 3.09848e-11 Final line search alpha, max atom move = 1 3.09848e-11 Iterations, force evaluations = 1040 2095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0071 | 1.0071 | 1.0071 | 0.0 | 79.70 Neigh | 0.11025 | 0.11025 | 0.11025 | 0.0 | 8.72 Comm | 0.039946 | 0.039946 | 0.039946 | 0.0 | 3.16 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.09 Other | | 0.105 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 184 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386518 -453.08233 -453.08233 333.88849 646.08094 52.647622 302.93691 -453.08233 0 1386600 -453.08308 -453.08308 -3.9816684 -2.5151607 -2.441016 -6.9888284 -453.08308 0 1386700 -453.08309 -453.08309 -4.3840789 -5.1761506 -4.9682013 -3.0078848 -453.08309 0 1386800 -453.0831 -453.0831 2.3631836 1.5306753 1.5054357 4.05344 -453.0831 0 1386900 -453.0831 -453.0831 0.11871484 0.60096725 0.97315328 -1.217976 -453.0831 0 1387000 -453.0831 -453.0831 0.040165335 0.032668948 0.023025967 0.064801088 -453.0831 0 1387100 -453.0831 -453.0831 0.12184943 0.099821203 0.1710269 0.094700184 -453.0831 0 1387127 -453.0831 -453.0831 -0.0022606406 -0.0021799843 -0.002900589 -0.0017013486 -453.0831 0 Loop time of 1.18845 on 1 procs for 609 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.082333904 -453.083099908 -453.083099908 Force two-norm initial, final = 0.765878 1.11296e-05 Force max component initial, final = 0.68637 3.08287e-06 Final line search alpha, max atom move = 1 3.08287e-06 Iterations, force evaluations = 609 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82683 | 0.82683 | 0.82683 | 0.0 | 69.57 Neigh | 0.16956 | 0.16956 | 0.16956 | 0.0 | 14.27 Comm | 0.037959 | 0.037959 | 0.037959 | 0.0 | 3.19 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.05 Other | | 0.1533 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 208 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387127 -453.06933 -453.06933 -50.099721 -146.59139 -31.982843 28.275067 -453.06933 0 1387200 -453.06935 -453.06935 -3.3466871 -3.9517145 -4.0210468 -2.0673 -453.06935 0 1387300 -453.06936 -453.06936 0.70285818 -1.7348081 2.3226813 1.5207014 -453.06936 0 1387400 -453.06936 -453.06936 -0.5883093 -0.72458178 -0.4059696 -0.63437652 -453.06936 0 1387500 -453.06936 -453.06936 0.0026868041 0.0035482422 0.0018525723 0.0026595979 -453.06936 0 1387600 -453.06936 -453.06936 0.032063739 -0.014997793 0.061256965 0.049932043 -453.06936 0 1387700 -453.06936 -453.06936 0.0054753827 0.0085973776 0.00086360199 0.0069651685 -453.06936 0 1387800 -453.06936 -453.06936 0.0023730168 -0.0037728284 0.0068104993 0.0040813794 -453.06936 0 1387900 -453.06936 -453.06936 -1.1587883e-05 -1.0084447e-05 1.285413e-05 -3.7533332e-05 -453.06936 0 1388000 -453.06936 -453.06936 3.0712847e-08 -2.4926954e-07 -2.0802408e-07 5.4943216e-07 -453.06936 0 1388100 -453.06936 -453.06936 3.2026012e-08 8.6677319e-08 2.4277691e-09 6.9729473e-09 -453.06936 0 1388145 -453.06936 -453.06936 -5.6188999e-09 -7.5242569e-09 -3.1950641e-09 -6.1373788e-09 -453.06936 0 Loop time of 0.909028 on 1 procs for 1018 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 = -453.069334338 -453.069356917 -453.069356917 Force two-norm initial, final = 0.162634 1.55032e-11 Force max component initial, final = 0.15576 7.99549e-12 Final line search alpha, max atom move = 1 7.99549e-12 Iterations, force evaluations = 1018 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7404 | 0.7404 | 0.7404 | 0.0 | 81.45 Neigh | 0.05235 | 0.05235 | 0.05235 | 0.0 | 5.76 Comm | 0.02506 | 0.02506 | 0.02506 | 0.0 | 2.76 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.10 Other | | 0.09009 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 56 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 : 1388145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388145 -453.0553 -453.0553 -192.36301 -390.49696 -86.428462 -100.16362 -453.0553 0 1388200 -453.05548 -453.05548 -2.3142869 0.97940927 -13.018781 5.096511 -453.05548 0 1388300 -453.05549 -453.05549 -1.0353851 -2.8085879 -1.61795 1.3203825 -453.05549 0 1388375 -453.05549 -453.05549 0.0033047954 0.10364736 0.014690333 -0.10842331 -453.05549 0 Loop time of 0.194708 on 1 procs for 230 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 = -453.055301932 -453.055488109 -453.055488109 Force two-norm initial, final = 0.440967 0.000259054 Force max component initial, final = 0.41491 0.000115184 Final line search alpha, max atom move = 1 0.000115184 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14814 | 0.14814 | 0.14814 | 0.0 | 76.08 Neigh | 0.021621 | 0.021621 | 0.021621 | 0.0 | 11.10 Comm | 0.0069544 | 0.0069544 | 0.0069544 | 0.0 | 3.57 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.11 Other | | 0.01774 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 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 : 1388375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388375 -453.0526 -453.0526 -196.83354 -335.98371 -114.99171 -139.5252 -453.0526 0 1388400 -453.0529 -453.0529 3.1061444 -0.38221943 -0.34969106 10.050344 -453.0529 0 1388500 -453.05291 -453.05291 -4.8083406 -6.4264509 -6.7516417 -1.2469292 -453.05291 0 1388600 -453.05291 -453.05291 -0.11090545 -0.63950781 0.33944522 -0.032653767 -453.05291 0 1388700 -453.05292 -453.05292 0.017831029 0.026298574 0.019334432 0.0078600821 -453.05292 0 1388800 -453.05292 -453.05292 0.00057591665 0.0016833893 0.00066950292 -0.00062514226 -453.05292 0 1388872 -453.05292 -453.05292 0.0030308164 0.002272006 0.0012099264 0.0056105168 -453.05292 0 Loop time of 0.525642 on 1 procs for 497 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 = -453.052596474 -453.052915228 -453.052915228 Force two-norm initial, final = 0.411947 6.76868e-06 Force max component initial, final = 0.356952 5.95995e-06 Final line search alpha, max atom move = 1 5.95995e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39981 | 0.39981 | 0.39981 | 0.0 | 76.06 Neigh | 0.053878 | 0.053878 | 0.053878 | 0.0 | 10.25 Comm | 0.034537 | 0.034537 | 0.034537 | 0.0 | 6.57 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.09 Other | | 0.03686 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 108 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 : 1388872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388872 -453.05525 -453.05525 -305.30561 -516.63138 -189.48699 -209.79845 -453.05525 0 1388900 -453.05598 -453.05598 8.145247 18.252038 17.751174 -11.567472 -453.05598 0 1389000 -453.05601 -453.05601 -1.4929353 -2.4540776 -0.99893967 -1.0257886 -453.05601 0 1389100 -453.05601 -453.05601 0.17120014 0.39263138 0.45884337 -0.33787432 -453.05601 0 1389200 -453.05602 -453.05602 0.45143266 1.1751147 -0.049980314 0.22916355 -453.05602 0 1389300 -453.05602 -453.05602 0.037874089 0.047268334 0.03991943 0.026434503 -453.05602 0 1389400 -453.05602 -453.05602 0.018497671 0.013890942 0.023890112 0.01771196 -453.05602 0 1389500 -453.05602 -453.05602 0.010650755 0.015480482 0.0081057658 0.0083660163 -453.05602 0 1389600 -453.05602 -453.05602 -0.030833228 -0.017436638 -0.045932114 -0.029130932 -453.05602 0 Loop time of 0.696492 on 1 procs for 728 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 = -453.055254254 -453.056015253 -453.056015253 Force two-norm initial, final = 0.635562 6.11322e-05 Force max component initial, final = 0.548817 4.87794e-05 Final line search alpha, max atom move = 1 4.87794e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55515 | 0.55515 | 0.55515 | 0.0 | 79.71 Neigh | 0.035758 | 0.035758 | 0.035758 | 0.0 | 5.13 Comm | 0.019706 | 0.019706 | 0.019706 | 0.0 | 2.83 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.10 Other | | 0.08506 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389600 -453.07115 -453.07115 -169.59112 -247.12828 -171.92966 -89.715429 -453.07115 0 1389700 -453.0717 -453.0717 1.9985158 1.5174221 1.2987446 3.1793809 -453.0717 0 1389800 -453.0717 -453.0717 -0.724022 -0.99063725 -0.74689361 -0.43453514 -453.0717 0 1389900 -453.0717 -453.0717 0.22708945 0.26622289 0.23268913 0.18235634 -453.0717 0 1390000 -453.0717 -453.0717 0.011456624 0.35233434 -0.0028671283 -0.31509734 -453.0717 0 1390100 -453.0717 -453.0717 0.016641006 0.038900979 0.12319163 -0.11216959 -453.0717 0 1390200 -453.0717 -453.0717 0.1060044 0.2877375 0.0044164536 0.025859253 -453.0717 0 1390300 -453.0717 -453.0717 1.4239573e-05 1.9426901e-05 2.1723774e-05 1.5680432e-06 -453.0717 0 1390400 -453.0717 -453.0717 -4.7259176e-08 4.5007253e-08 3.6767397e-07 -5.5445875e-07 -453.0717 0 1390434 -453.0717 -453.0717 -2.7942786e-07 -2.5256836e-07 -2.2262757e-07 -3.6308765e-07 -453.0717 0 Loop time of 0.99378 on 1 procs for 834 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 = -453.071154419 -453.071704685 -453.071704685 Force two-norm initial, final = 0.349776 5.29806e-10 Force max component initial, final = 0.262481 3.85595e-10 Final line search alpha, max atom move = 1 3.85595e-10 Iterations, force evaluations = 834 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81249 | 0.81249 | 0.81249 | 0.0 | 81.76 Neigh | 0.036481 | 0.036481 | 0.036481 | 0.0 | 3.67 Comm | 0.038315 | 0.038315 | 0.038315 | 0.0 | 3.86 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.08 Other | | 0.1056 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390434 -453.09111 -453.09111 6.5530432 -11.851194 -136.74222 168.25255 -453.09111 0 1390500 -453.09158 -453.09158 3.0672335 18.387636 -5.835464 -3.3504711 -453.09158 0 1390600 -453.09161 -453.09161 -11.650976 -11.461333 -0.81191192 -22.679682 -453.09161 0 1390700 -453.09163 -453.09163 -1.0921287 -1.4377113 -0.91704939 -0.92162544 -453.09163 0 1390800 -453.09163 -453.09163 -22.003005 -23.437624 -24.145505 -18.425886 -453.09163 0 1390900 -453.09163 -453.09163 -5.3697844 -4.9054014 -5.9232785 -5.2806734 -453.09163 0 1391000 -453.09163 -453.09163 -0.023077863 -0.020814064 0.030343314 -0.078762838 -453.09163 0 1391100 -453.09163 -453.09163 0.043880979 -0.043072271 0.10774607 0.066969136 -453.09163 0 1391200 -453.09163 -453.09163 0.02256624 0.0082066072 0.035750354 0.02374176 -453.09163 0 1391300 -453.09163 -453.09163 0.010808775 0.023930902 -0.0045529157 0.013048337 -453.09163 0 1391400 -453.09163 -453.09163 0.0094387674 0.0063673336 0.019167674 0.0027812946 -453.09163 0 1391500 -453.09163 -453.09163 -0.0031869912 0.022810694 -0.025335941 -0.0070357268 -453.09163 0 1391600 -453.09163 -453.09163 0.00015135184 0.00027150784 0.0003261058 -0.00014355812 -453.09163 0 1391700 -453.09163 -453.09163 2.1250111e-05 0.00033374219 7.4264473e-05 -0.00034425633 -453.09163 0 1391800 -453.09163 -453.09163 1.0461559e-05 -9.1413736e-06 -6.8058971e-06 4.7331947e-05 -453.09163 0 1391900 -453.09163 -453.09163 1.7881858e-05 2.4100187e-05 1.1335674e-05 1.8209711e-05 -453.09163 0 1392000 -453.09163 -453.09163 5.873515e-08 -5.7616337e-09 1.058636e-07 7.6103481e-08 -453.09163 0 1392100 -453.09163 -453.09163 -7.685082e-08 -4.8843058e-08 -9.3871536e-08 -8.7837867e-08 -453.09163 0 1392184 -453.09163 -453.09163 -3.7793903e-09 -1.2105642e-08 -2.8126744e-10 1.0487388e-09 -453.09163 0 Loop time of 1.79149 on 1 procs for 1750 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 = -453.091111569 -453.091633818 -453.091633818 Force two-norm initial, final = 0.248009 1.30081e-11 Force max component initial, final = 0.178688 1.2857e-11 Final line search alpha, max atom move = 1 1.2857e-11 Iterations, force evaluations = 1750 3506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4331 | 1.4331 | 1.4331 | 0.0 | 80.00 Neigh | 0.11081 | 0.11081 | 0.11081 | 0.0 | 6.19 Comm | 0.060782 | 0.060782 | 0.060782 | 0.0 | 3.39 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.02 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.11 Other | | 0.1845 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 228 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392184 -453.11114 -453.11114 34.706561 83.617955 -161.62217 182.1239 -453.11114 0 1392200 -453.11202 -453.11202 43.401804 -12.039742 -15.706013 157.95117 -453.11202 0 1392300 -453.11247 -453.11247 -14.523942 -9.5863621 -7.5531873 -26.432276 -453.11247 0 1392400 -453.11253 -453.11253 2.9464432 4.6933244 5.4935708 -1.3475656 -453.11253 0 1392500 -453.11264 -453.11264 33.90485 27.294377 23.400014 51.020158 -453.11264 0 1392600 -453.11265 -453.11265 -8.2900119 -9.9391097 -10.597691 -4.3332355 -453.11265 0 1392700 -453.11266 -453.11266 -22.64864 -15.545005 -11.609769 -40.791147 -453.11266 0 1392800 -453.11267 -453.11267 9.4024276 15.067778 17.748691 -4.6091864 -453.11267 0 1392900 -453.11267 -453.11267 -19.984877 -26.914909 -24.619783 -8.4199402 -453.11267 0 1393000 -453.11268 -453.11268 0.39454403 0.010208031 -0.18803947 1.3614635 -453.11268 0 1393100 -453.11269 -453.11269 -1.8065965 -0.4139311 -0.47999031 -4.525868 -453.11269 0 1393200 -453.11269 -453.11269 -0.067373335 -0.37332027 -0.71132618 0.88252644 -453.11269 0 1393300 -453.11269 -453.11269 -0.058478349 -0.087489993 -0.077449795 -0.010495258 -453.11269 0 1393400 -453.11269 -453.11269 -0.37868189 -0.12334921 -0.5021142 -0.51058226 -453.11269 0 1393500 -453.11269 -453.11269 -0.053147123 -0.0046186731 -0.084780252 -0.070042445 -453.11269 0 1393600 -453.11269 -453.11269 -2.2417692e-05 -0.00010987554 -9.6180232e-05 0.0001388027 -453.11269 0 1393700 -453.11269 -453.11269 3.8966479e-07 3.3704871e-07 3.3268137e-07 4.9926428e-07 -453.11269 0 1393800 -453.11269 -453.11269 -5.5627343e-09 -2.5261207e-09 -8.1912521e-09 -5.9708301e-09 -453.11269 0 1393825 -453.11269 -453.11269 1.7520556e-09 2.3767098e-09 3.5554927e-09 -6.7603573e-10 -453.11269 0 Loop time of 2.17498 on 1 procs for 1641 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 = -453.111143008 -453.112687787 -453.112687787 Force two-norm initial, final = 0.292542 7.08892e-12 Force max component initial, final = 0.193424 3.77637e-12 Final line search alpha, max atom move = 1 3.77637e-12 Iterations, force evaluations = 1641 3321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5873 | 1.5873 | 1.5873 | 0.0 | 72.98 Neigh | 0.33469 | 0.33469 | 0.33469 | 0.0 | 15.39 Comm | 0.081813 | 0.081813 | 0.081813 | 0.0 | 3.76 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.02 Modify | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 0.08 Other | | 0.169 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 729 Dangerous builds = 541 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393825 -453.1359 -453.1359 -353.00683 -125.2785 -207.74479 -725.99721 -453.1359 0 1393900 -453.13769 -453.13769 -70.72269 -28.82644 -64.468525 -118.8731 -453.13769 0 1394000 -453.13774 -453.13774 7.0026153 -6.962576 18.056084 9.9143376 -453.13774 0 1394100 -453.13775 -453.13775 -3.3251976 -1.6179332 -0.84660741 -7.5110521 -453.13775 0 1394200 -453.13777 -453.13777 -0.30514068 -1.5505206 7.204901 -6.5698025 -453.13777 0 1394300 -453.13777 -453.13777 2.3159864 2.8294523 2.959057 1.1594498 -453.13777 0 1394400 -453.13777 -453.13777 -0.91350938 -1.1259512 -0.83095474 -0.78362223 -453.13777 0 1394500 -453.13777 -453.13777 0.13736237 0.60027355 0.07244395 -0.26063039 -453.13777 0 1394600 -453.13778 -453.13778 -0.044405022 -0.041533188 -0.039474243 -0.052207635 -453.13778 0 1394655 -453.13778 -453.13778 -4.9269028e-05 0.00045629421 -0.00064287692 3.877563e-05 -453.13778 0 Loop time of 1.66057 on 1 procs for 830 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 = -453.135898848 -453.137775003 -453.137775003 Force two-norm initial, final = 0.823399 1.08469e-06 Force max component initial, final = 0.771013 6.8259e-07 Final line search alpha, max atom move = 1 6.8259e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1218 | 1.1218 | 1.1218 | 0.0 | 67.55 Neigh | 0.35741 | 0.35741 | 0.35741 | 0.0 | 21.52 Comm | 0.061257 | 0.061257 | 0.061257 | 0.0 | 3.69 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.05 Other | | 0.1191 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 371 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394655 -453.15969 -453.15969 -251.33601 15.567932 -204.38084 -565.19511 -453.15969 0 1394700 -453.16096 -453.16096 226.8535 275.28434 279.03382 126.24235 -453.16096 0 1394800 -453.16115 -453.16115 -11.058283 -14.38946 -3.2407989 -15.544591 -453.16115 0 1394900 -453.1612 -453.1612 -4.4456878 -0.22890452 -2.815038 -10.293121 -453.1612 0 1395000 -453.16121 -453.16121 4.6131741 3.4163794 3.1826285 7.2405144 -453.16121 0 1395100 -453.16123 -453.16123 3.3021468 -2.1981681 -3.2549513 15.35956 -453.16123 0 1395200 -453.16123 -453.16123 -4.3525999 -5.2568903 -5.6180602 -2.1828494 -453.16123 0 1395300 -453.16124 -453.16124 -2.4918492 -2.0232519 -0.50360539 -4.9486903 -453.16124 0 1395400 -453.16124 -453.16124 -0.44826308 0.49689916 0.72314694 -2.5648353 -453.16124 0 1395500 -453.16124 -453.16124 0.40766549 0.57786001 0.88930137 -0.2441649 -453.16124 0 1395600 -453.16124 -453.16124 0.28210401 0.15646592 0.30804525 0.38180085 -453.16124 0 1395700 -453.16124 -453.16124 0.12142941 0.21981457 0.068160289 0.076313379 -453.16124 0 1395800 -453.16124 -453.16124 -0.0002976081 -0.0011664037 -0.00036326454 0.00063684393 -453.16124 0 1395900 -453.16124 -453.16124 -0.00014943188 -0.00103919 0.00087820999 -0.00028731567 -453.16124 0 1396000 -453.16124 -453.16124 -2.0875862e-05 -0.00013407222 9.5356578e-05 -2.3911947e-05 -453.16124 0 1396057 -453.16124 -453.16124 1.9679809e-05 1.9315392e-06 4.0342595e-05 1.6765293e-05 -453.16124 0 Loop time of 2.59032 on 1 procs for 1402 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 = -453.159687335 -453.161241852 -453.161241852 Force two-norm initial, final = 0.646468 5.64415e-08 Force max component initial, final = 0.600142 4.28305e-08 Final line search alpha, max atom move = 1 4.28305e-08 Iterations, force evaluations = 1402 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8235 | 1.8235 | 1.8235 | 0.0 | 70.40 Neigh | 0.39882 | 0.39882 | 0.39882 | 0.0 | 15.40 Comm | 0.16701 | 0.16701 | 0.16701 | 0.0 | 6.45 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.06 Other | | 0.1992 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 470 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396057 -453.16982 -453.16982 214.35955 329.45425 -85.828264 399.45267 -453.16982 0 1396100 -453.17068 -453.17068 60.836376 16.513724 23.081267 142.91414 -453.17068 0 1396200 -453.17088 -453.17088 18.543246 17.557482 -17.231595 55.303853 -453.17088 0 1396300 -453.17094 -453.17094 94.42328 143.72856 148.3175 -8.7762127 -453.17094 0 1396400 -453.17098 -453.17098 -2.2165755 -2.6315372 -2.606413 -1.4117761 -453.17098 0 1396500 -453.17098 -453.17098 1.0275627 0.90778383 0.86435794 1.3105465 -453.17098 0 1396600 -453.17098 -453.17098 -0.71780796 -1.2798555 0.05107256 -0.92464093 -453.17098 0 1396700 -453.17098 -453.17098 1.2104534 -0.091615244 0.70481774 3.0181577 -453.17098 0 1396800 -453.17099 -453.17099 -2.358867 -0.46132472 -3.4849678 -3.1303084 -453.17099 0 1396900 -453.17099 -453.17099 -0.035316663 -0.03454207 -0.011105874 -0.060302045 -453.17099 0 1397000 -453.17099 -453.17099 0.013427197 0.069088614 0.0018290759 -0.030636098 -453.17099 0 1397100 -453.17099 -453.17099 -0.018551986 -0.014354288 -0.016115225 -0.025186446 -453.17099 0 1397200 -453.17099 -453.17099 0.00013164809 0.00020631554 0.0008204233 -0.00063179456 -453.17099 0 1397300 -453.17099 -453.17099 -0.00042322613 -0.00042714077 -0.00037050625 -0.00047203138 -453.17099 0 1397400 -453.17099 -453.17099 1.9665895e-07 1.2290295e-06 8.7627661e-07 -1.5153292e-06 -453.17099 0 1397492 -453.17099 -453.17099 2.8577076e-08 3.1111964e-07 9.6445362e-08 -3.2183377e-07 -453.17099 0 Loop time of 2.68621 on 1 procs for 1435 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 = -453.169818366 -453.170985252 -453.170985252 Force two-norm initial, final = 0.559149 4.96133e-10 Force max component initial, final = 0.424085 3.41593e-10 Final line search alpha, max atom move = 1 3.41593e-10 Iterations, force evaluations = 1435 2870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.049 | 2.049 | 2.049 | 0.0 | 76.28 Neigh | 0.33206 | 0.33206 | 0.33206 | 0.0 | 12.36 Comm | 0.061948 | 0.061948 | 0.061948 | 0.0 | 2.31 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.06 Other | | 0.2413 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 344 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397492 -453.17131 -453.17131 168.2035 377.00442 -124.81701 252.42309 -453.17131 0 1397500 -453.17166 -453.17166 19.351354 9.8428547 48.866228 -0.6550216 -453.17166 0 1397600 -453.17183 -453.17183 26.210459 28.446595 51.399746 -1.2149639 -453.17183 0 1397700 -453.17185 -453.17185 0.98284944 -0.038328701 -0.7629371 3.7498141 -453.17185 0 1397800 -453.17185 -453.17185 -2.225252 -2.9694192 -3.4157517 -0.29058515 -453.17185 0 1397900 -453.17185 -453.17185 -0.45500987 -0.28357893 -1.3275304 0.24607971 -453.17185 0 1398000 -453.17185 -453.17185 -0.0080507706 -0.10853335 0.011797777 0.07258326 -453.17185 0 1398060 -453.17185 -453.17185 0.079409591 0.11972737 0.074084652 0.044416755 -453.17185 0 Loop time of 1.09285 on 1 procs for 568 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 = -453.171313796 -453.171853333 -453.171853333 Force two-norm initial, final = 0.503236 0.000219191 Force max component initial, final = 0.400345 0.000127124 Final line search alpha, max atom move = 1 0.000127124 Iterations, force evaluations = 568 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67211 | 0.67211 | 0.67211 | 0.0 | 61.50 Neigh | 0.22599 | 0.22599 | 0.22599 | 0.0 | 20.68 Comm | 0.051983 | 0.051983 | 0.051983 | 0.0 | 4.76 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.06 Other | | 0.142 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 180 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398060 -453.15827 -453.15827 -323.85468 -12.616747 -103.09324 -855.85405 -453.15827 0 1398100 -453.15969 -453.15969 7.6083868 -6.4597275 -7.6216283 36.906516 -453.15969 0 1398200 -453.16005 -453.16005 -9.3894973 -35.500675 -23.395544 30.727726 -453.16005 0 1398300 -453.16016 -453.16016 -12.123455 -8.3868892 -12.61236 -15.371118 -453.16016 0 1398400 -453.16016 -453.16016 -1.8046761 -1.8098334 -1.7997373 -1.8044576 -453.16016 0 1398500 -453.16016 -453.16016 -0.28859013 -0.14430466 0.57559279 -1.2970585 -453.16016 0 1398600 -453.16016 -453.16016 1.4415861 0.41498748 2.0898684 1.8199025 -453.16016 0 1398700 -453.16016 -453.16016 -0.02972275 0.016807202 0.11830876 -0.22428421 -453.16016 0 1398800 -453.16016 -453.16016 0.0088283452 0.030224388 -0.010462408 0.0067230559 -453.16016 0 1398861 -453.16016 -453.16016 -0.019124236 -0.03091344 -0.011093827 -0.01536544 -453.16016 0 Loop time of 1.63194 on 1 procs for 801 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 = -453.158270858 -453.160164907 -453.160164907 Force two-norm initial, final = 0.92103 4.03343e-05 Force max component initial, final = 0.908941 3.28155e-05 Final line search alpha, max atom move = 1 3.28155e-05 Iterations, force evaluations = 801 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1258 | 1.1258 | 1.1258 | 0.0 | 68.99 Neigh | 0.30035 | 0.30035 | 0.30035 | 0.0 | 18.40 Comm | 0.047932 | 0.047932 | 0.047932 | 0.0 | 2.94 Output | 0.016318 | 0.016318 | 0.016318 | 0.0 | 1.00 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.06 Other | | 0.1406 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 338 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398861 -453.12369 -453.12369 198.08289 276.84988 65.157556 252.24123 -453.12369 0 1398900 -453.12476 -453.12476 44.635407 50.538378 72.982182 10.385662 -453.12476 0 1399000 -453.1248 -453.1248 3.4667026 9.428343 6.1530657 -5.1813009 -453.1248 0 1399100 -453.1248 -453.1248 -0.061550168 0.17844521 0.13122778 -0.49432349 -453.1248 0 1399200 -453.1248 -453.1248 0.17357078 0.22856657 0.14776357 0.1443822 -453.1248 0 1399300 -453.1248 -453.1248 0.081408714 0.091913721 0.11912143 0.033190996 -453.1248 0 1399400 -453.1248 -453.1248 -0.00020223056 0.001345672 1.6329224e-05 -0.0019686929 -453.1248 0 1399500 -453.1248 -453.1248 2.884316e-06 -1.5330846e-05 6.3594529e-06 1.7624341e-05 -453.1248 0 Loop time of 1.12915 on 1 procs for 639 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 = -453.123692156 -453.124803575 -453.124803575 Force two-norm initial, final = 0.430075 4.6586e-08 Force max component initial, final = 0.293966 1.87144e-08 Final line search alpha, max atom move = 1 1.87144e-08 Iterations, force evaluations = 639 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87467 | 0.87467 | 0.87467 | 0.0 | 77.46 Neigh | 0.10898 | 0.10898 | 0.10898 | 0.0 | 9.65 Comm | 0.052958 | 0.052958 | 0.052958 | 0.0 | 4.69 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.07 Other | | 0.0917 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 150 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399500 -453.06724 -453.06724 440.47846 443.06021 271.47446 606.90071 -453.06724 0 1399600 -453.07027 -453.07027 2.3171338 0.32018855 -0.36782304 6.9990358 -453.07027 0 1399700 -453.07033 -453.07033 -12.449539 7.7477365 -14.481304 -30.61505 -453.07033 0 1399800 -453.07033 -453.07033 0.31835022 -0.53219948 0.50937375 0.9778764 -453.07033 0 1399900 -453.07034 -453.07034 -1.7033059 -1.9369193 -1.3024921 -1.8705062 -453.07034 0 1400000 -453.07034 -453.07034 -0.018244228 -0.10937037 -0.14456103 0.19919872 -453.07034 0 1400100 -453.07034 -453.07034 -0.022719562 -0.010538771 -0.022978446 -0.034641468 -453.07034 0 1400149 -453.07034 -453.07034 0.025311313 0.018065622 0.0083425605 0.049525757 -453.07034 0 Loop time of 1.20084 on 1 procs for 649 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 = -453.067237911 -453.070335415 -453.070335415 Force two-norm initial, final = 0.878612 6.87466e-05 Force max component initial, final = 0.64449 5.25957e-05 Final line search alpha, max atom move = 1 5.25957e-05 Iterations, force evaluations = 649 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83586 | 0.83586 | 0.83586 | 0.0 | 69.61 Neigh | 0.19746 | 0.19746 | 0.19746 | 0.0 | 16.44 Comm | 0.038969 | 0.038969 | 0.038969 | 0.0 | 3.25 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.06 Other | | 0.1277 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 218 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400149 -453.00014 -453.00014 368.11737 202.04486 190.72156 711.58569 -453.00014 0 1400200 -453.00357 -453.00357 15.458028 64.809665 27.619425 -46.055005 -453.00357 0 1400300 -453.00366 -453.00366 0.29378129 -0.67029332 -1.3601904 2.9118276 -453.00366 0 1400400 -453.00368 -453.00368 0.91423617 0.74419834 -0.17262997 2.1711401 -453.00368 0 1400500 -453.00368 -453.00368 1.2331899 1.5010409 0.34264594 1.8558829 -453.00368 0 1400600 -453.00368 -453.00368 14.343424 6.6374786 17.234187 19.158607 -453.00368 0 1400700 -453.00368 -453.00368 -0.059141031 -0.39341554 -0.27085625 0.4868487 -453.00368 0 1400800 -453.00368 -453.00368 -0.0041019527 0.0052637335 -0.011358201 -0.0062113904 -453.00368 0 1400900 -453.00368 -453.00368 0.00027304482 0.0017072787 -0.0037341675 0.0028460232 -453.00368 0 1401000 -453.00368 -453.00368 -8.9003983e-07 9.4925907e-08 -1.2819767e-06 -1.4830687e-06 -453.00368 0 1401100 -453.00368 -453.00368 -3.7596313e-08 -2.7012414e-07 1.0968922e-07 4.7645979e-08 -453.00368 0 1401200 -453.00368 -453.00368 4.6056987e-10 -3.6442873e-09 2.3450281e-09 2.6809689e-09 -453.00368 0 1401272 -453.00368 -453.00368 4.1584275e-09 -5.133008e-09 5.7604217e-09 1.1847869e-08 -453.00368 0 Loop time of 1.98513 on 1 procs for 1123 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 = -453.000143004 -453.003682631 -453.003682631 Force two-norm initial, final = 0.846322 1.6517e-11 Force max component initial, final = 0.755846 1.25829e-11 Final line search alpha, max atom move = 1 1.25829e-11 Iterations, force evaluations = 1123 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5325 | 1.5325 | 1.5325 | 0.0 | 77.20 Neigh | 0.2084 | 0.2084 | 0.2084 | 0.0 | 10.50 Comm | 0.051114 | 0.051114 | 0.051114 | 0.0 | 2.57 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.06 Other | | 0.1916 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 189 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401272 -452.91781 -452.91781 385.27689 109.56536 215.73446 830.53084 -452.91781 0 1401300 -452.92184 -452.92184 -118.13261 -144.29188 -140.83351 -69.272435 -452.92184 0 1401400 -452.92216 -452.92216 8.005423 4.7112485 -6.6167508 25.921771 -452.92216 0 1401500 -452.92221 -452.92221 3.727209 2.7753873 -3.4845163 11.890756 -452.92221 0 1401600 -452.92224 -452.92224 32.269665 31.624853 35.227047 29.957096 -452.92224 0 1401700 -452.92224 -452.92224 6.5141663 4.1142019 11.977785 3.4505123 -452.92224 0 1401800 -452.92224 -452.92224 -0.98831634 -0.71964844 -1.1837632 -1.0615374 -452.92224 0 1401900 -452.92224 -452.92224 -0.025685281 -0.038760704 0.0023555869 -0.040650726 -452.92224 0 1402000 -452.92224 -452.92224 -0.018156497 -0.010402169 0.040805372 -0.084872695 -452.92224 0 1402100 -452.92224 -452.92224 0.0020448146 0.003537755 0.00066914257 0.0019275463 -452.92224 0 1402200 -452.92224 -452.92224 0.0044732294 0.0047867954 0.0038766055 0.0047562874 -452.92224 0 1402300 -452.92224 -452.92224 0.0026646684 0.00068037308 0.0042713404 0.0030422917 -452.92224 0 1402365 -452.92224 -452.92224 -3.5947279e-05 -0.00020907111 0.00014255658 -4.1327308e-05 -452.92224 0 Loop time of 2.09683 on 1 procs for 1093 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 = -452.917811322 -452.922242452 -452.922242452 Force two-norm initial, final = 0.954816 8.51268e-07 Force max component initial, final = 0.882369 2.70996e-07 Final line search alpha, max atom move = 1 2.70996e-07 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5402 | 1.5402 | 1.5402 | 0.0 | 73.46 Neigh | 0.3479 | 0.3479 | 0.3479 | 0.0 | 16.59 Comm | 0.085457 | 0.085457 | 0.085457 | 0.0 | 4.08 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.06 Other | | 0.1218 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 426 Dangerous builds = 355 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402365 -452.8297 -452.8297 473.5888 133.12116 316.25186 971.39337 -452.8297 0 1402400 -452.83494 -452.83494 102.44867 107.14061 89.517209 110.68819 -452.83494 0 1402500 -452.83568 -452.83568 15.822872 6.9487982 6.1756789 34.34414 -452.83568 0 1402600 -452.83581 -452.83581 -2.9980798 -1.0727047 -0.55743928 -7.3640953 -452.83581 0 1402700 -452.83583 -452.83583 -5.0747724 -11.66262 -8.6836762 5.1219789 -452.83583 0 1402800 -452.83583 -452.83583 -0.3923346 -0.16735885 -0.23306916 -0.7765758 -452.83583 0 1402900 -452.83584 -452.83584 -0.064574536 0.26906907 0.35786563 -0.82065831 -452.83584 0 1403000 -452.83584 -452.83584 0.097131931 0.097236521 0.093547269 0.100612 -452.83584 0 1403100 -452.83584 -452.83584 -0.027967735 -0.039666102 -0.05359475 0.0093576484 -452.83584 0 1403200 -452.83584 -452.83584 -0.0030624191 -0.0048872563 0.00066118182 -0.0049611828 -452.83584 0 1403248 -452.83584 -452.83584 -0.019085347 -0.00359879 -0.040695076 -0.012962174 -452.83584 0 Loop time of 1.78472 on 1 procs for 883 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 = -452.829697333 -452.835836018 -452.835836018 Force two-norm initial, final = 1.12971 4.65322e-05 Force max component initial, final = 1.03227 4.32569e-05 Final line search alpha, max atom move = 1 4.32569e-05 Iterations, force evaluations = 883 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2835 | 1.2835 | 1.2835 | 0.0 | 71.92 Neigh | 0.29469 | 0.29469 | 0.29469 | 0.0 | 16.51 Comm | 0.067046 | 0.067046 | 0.067046 | 0.0 | 3.76 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.05 Other | | 0.1383 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 370 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403248 -452.75191 -452.75191 774.37636 437.71795 603.20631 1282.2048 -452.75191 0 1403300 -452.7612 -452.7612 -53.609642 -114.34932 -3.8694297 -42.610177 -452.7612 0 1403400 -452.76205 -452.76205 32.990173 29.67389 54.436608 14.860022 -452.76205 0 1403500 -452.76211 -452.76211 -1.4147568 -3.7164301 3.110305 -3.6381453 -452.76211 0 1403600 -452.76219 -452.76219 -14.113078 -14.033496 -7.1792089 -21.126528 -452.76219 0 1403700 -452.76219 -452.76219 0.16185009 0.64330775 -1.1735928 1.0158353 -452.76219 0 1403800 -452.76219 -452.76219 -0.038193446 -0.18149877 -0.24020754 0.30712597 -452.76219 0 1403900 -452.76219 -452.76219 0.04581153 0.043728795 -0.025303259 0.11900905 -452.76219 0 1404000 -452.76219 -452.76219 0.00019218715 -0.018821424 -0.010164336 0.029562321 -452.76219 0 1404100 -452.76219 -452.76219 -0.004021951 0.0061378686 -0.0058848812 -0.01231884 -452.76219 0 1404200 -452.76219 -452.76219 -0.0010355794 -0.0031487326 -0.0014276973 0.0014696918 -452.76219 0 1404300 -452.76219 -452.76219 -7.4802077e-05 0.00026247956 0.00024882128 -0.00073570706 -452.76219 0 1404400 -452.76219 -452.76219 -2.6658357e-08 1.6234396e-06 1.4620087e-06 -3.1654233e-06 -452.76219 0 1404413 -452.76219 -452.76219 -2.3273909e-07 -1.5377185e-08 -2.7180017e-07 -4.1103991e-07 -452.76219 0 Loop time of 2.25203 on 1 procs for 1165 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 = -452.751911318 -452.762194874 -452.762194874 Force two-norm initial, final = 1.60934 5.92145e-10 Force max component initial, final = 1.36307 4.36916e-10 Final line search alpha, max atom move = 1 4.36916e-10 Iterations, force evaluations = 1165 2345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6378 | 1.6378 | 1.6378 | 0.0 | 72.73 Neigh | 0.30124 | 0.30124 | 0.30124 | 0.0 | 13.38 Comm | 0.1073 | 0.1073 | 0.1073 | 0.0 | 4.76 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 0.06 Other | | 0.2041 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 408 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404413 -452.78048 -452.78048 -286.52031 -301.25365 -100.58154 -457.72573 -452.78048 0 1404500 -452.78288 -452.78288 -4.7969573 3.9297801 -5.7942201 -12.526432 -452.78288 0 1404600 -452.7831 -452.7831 -16.096858 -16.795763 -19.039328 -12.455482 -452.7831 0 1404700 -452.78314 -452.78314 -11.370129 -29.846246 -1.9852738 -2.2788675 -452.78314 0 1404800 -452.78323 -452.78323 1.1303593 1.2413758 1.322401 0.8273011 -452.78323 0 1404900 -452.78323 -452.78323 -11.307005 -11.629183 -12.310744 -9.9810874 -452.78323 0 1405000 -452.78324 -452.78324 -0.36629138 -4.618543 5.8432132 -2.3235444 -452.78324 0 1405100 -452.78324 -452.78324 -1.8226983 -3.769111 0.15076611 -1.84975 -452.78324 0 1405200 -452.78324 -452.78324 -0.0019878386 0.029625053 -0.018700181 -0.016888388 -452.78324 0 1405300 -452.78324 -452.78324 -0.0058839807 -0.025446937 -0.0029776288 0.010772624 -452.78324 0 1405311 -452.78324 -452.78324 0.0017417192 0.012041481 -0.0027677551 -0.0040485679 -452.78324 0 Loop time of 1.86019 on 1 procs for 898 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 = -452.780484545 -452.78324144 -452.78324144 Force two-norm initial, final = 0.604274 1.8358e-05 Force max component initial, final = 0.486895 1.28058e-05 Final line search alpha, max atom move = 1 1.28058e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2909 | 1.2909 | 1.2909 | 0.0 | 69.39 Neigh | 0.37944 | 0.37944 | 0.37944 | 0.0 | 20.40 Comm | 0.053479 | 0.053479 | 0.053479 | 0.0 | 2.87 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.05 Other | | 0.1353 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 434 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405311 -452.71508 -452.71508 506.7559 344.37435 309.4907 866.40263 -452.71508 0 1405400 -452.72013 -452.72013 43.914593 7.5513372 74.166824 50.025617 -452.72013 0 1405500 -452.72055 -452.72055 -91.551842 -105.83801 -110.46069 -58.356827 -452.72055 0 1405600 -452.72058 -452.72058 1.1108803 4.5403625 1.1180831 -2.3258047 -452.72058 0 1405700 -452.7206 -452.7206 2.7262618 8.574134 10.110937 -10.506286 -452.7206 0 1405800 -452.7206 -452.7206 -1.5136435 -0.49709234 -0.39133559 -3.6525026 -452.7206 0 1405900 -452.72061 -452.72061 1.8238065 6.0339325 -1.5830275 1.0205144 -452.72061 0 1406000 -452.72063 -452.72063 1.1856745 1.117354 0.43186435 2.0078052 -452.72063 0 1406100 -452.72063 -452.72063 0.025897889 0.026294137 0.013165382 0.038234148 -452.72063 0 1406200 -452.72063 -452.72063 0.010464992 0.011376694 0.018258318 0.001759965 -452.72063 0 1406300 -452.72063 -452.72063 0.0039521146 -0.0081250901 0.010885904 0.00909553 -452.72063 0 1406400 -452.72063 -452.72063 3.8468909e-05 -1.2345606e-05 0.0014967243 -0.001368972 -452.72063 0 1406500 -452.72063 -452.72063 1.2294636e-06 1.2465499e-06 7.0067511e-08 2.3717733e-06 -452.72063 0 1406600 -452.72063 -452.72063 -1.3098765e-07 -1.5200164e-07 -2.1157775e-07 -2.938358e-08 -452.72063 0 1406700 -452.72063 -452.72063 4.5349588e-09 -6.6599222e-09 -7.0917052e-09 2.7356504e-08 -452.72063 0 1406721 -452.72063 -452.72063 9.791602e-10 -1.2265962e-09 -9.9807107e-11 4.2638839e-09 -452.72063 0 Loop time of 2.83183 on 1 procs for 1410 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 = -452.715079672 -452.720631189 -452.720631189 Force two-norm initial, final = 1.07439 1.00392e-11 Force max component initial, final = 0.92138 4.53341e-12 Final line search alpha, max atom move = 1 4.53341e-12 Iterations, force evaluations = 1410 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9266 | 1.9266 | 1.9266 | 0.0 | 68.04 Neigh | 0.44793 | 0.44793 | 0.44793 | 0.0 | 15.82 Comm | 0.1475 | 0.1475 | 0.1475 | 0.0 | 5.21 Output | 0.016011 | 0.016011 | 0.016011 | 0.0 | 0.57 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.05 Other | | 0.2922 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 555 Dangerous builds = 422 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406721 -452.65825 -452.65825 121.59687 34.404852 51.440171 278.9456 -452.65825 0 1406800 -452.65982 -452.65982 23.725691 30.668847 51.870154 -11.361929 -452.65982 0 1406900 -452.65988 -452.65988 -3.1032444 7.9253505 7.1286577 -24.363742 -452.65988 0 1407000 -452.65989 -452.65989 -0.48431817 -3.4558982 6.1364098 -4.1334661 -452.65989 0 1407100 -452.65989 -452.65989 -0.31752251 -0.71159749 -1.9470127 1.7060426 -452.65989 0 1407200 -452.65989 -452.65989 -1.7823326 -4.7176806 -3.543703 2.9143858 -452.65989 0 1407300 -452.65989 -452.65989 0.22058215 -0.039541107 0.35541804 0.34586953 -452.65989 0 1407325 -452.65989 -452.65989 -0.03194439 -0.012936082 -0.046046315 -0.036850772 -452.65989 0 Loop time of 1.24133 on 1 procs for 604 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 = -452.658251201 -452.659889966 -452.659889966 Force two-norm initial, final = 0.345335 7.47087e-05 Force max component initial, final = 0.296754 4.89903e-05 Final line search alpha, max atom move = 1 4.89903e-05 Iterations, force evaluations = 604 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83933 | 0.83933 | 0.83933 | 0.0 | 67.62 Neigh | 0.21603 | 0.21603 | 0.21603 | 0.0 | 17.40 Comm | 0.051235 | 0.051235 | 0.051235 | 0.0 | 4.13 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.06 Other | | 0.1339 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 214 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407325 -452.60528 -452.60528 15.211005 -131.65408 -197.51442 374.80152 -452.60528 0 1407400 -452.6061 -452.6061 9.5876214 32.111083 17.170556 -20.518775 -452.6061 0 1407500 -452.60612 -452.60612 1.3913654 1.3289294 1.1182541 1.7269126 -452.60612 0 1407600 -452.60612 -452.60612 0.0088093896 -0.015326688 0.11258204 -0.070827182 -452.60612 0 1407700 -452.60612 -452.60612 0.087724164 -0.14405278 0.34957406 0.057651212 -452.60612 0 1407800 -452.60612 -452.60612 -0.047160166 -0.11247324 0.019841513 -0.048848769 -452.60612 0 1407900 -452.60612 -452.60612 -0.0022193303 0.0010637413 -0.0077218571 1.2495701e-07 -452.60612 0 1408000 -452.60612 -452.60612 -0.00010786754 -5.4344034e-05 -0.00019387166 -7.5386926e-05 -452.60612 0 1408078 -452.60612 -452.60612 -5.8293913e-05 -6.4653801e-05 -6.4305575e-05 -4.5922364e-05 -452.60612 0 Loop time of 1.34973 on 1 procs for 753 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 = -452.605275543 -452.606116515 -452.606116515 Force two-norm initial, final = 0.484688 1.10155e-07 Force max component initial, final = 0.398764 6.87958e-08 Final line search alpha, max atom move = 1 6.87958e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0959 | 1.0959 | 1.0959 | 0.0 | 81.19 Neigh | 0.10147 | 0.10147 | 0.10147 | 0.0 | 7.52 Comm | 0.056464 | 0.056464 | 0.056464 | 0.0 | 4.18 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.06 Other | | 0.09496 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408078 -452.56211 -452.56211 78.568395 -41.600242 -69.808817 347.11425 -452.56211 0 1408100 -452.56271 -452.56271 -3.5534176 -30.134049 8.5451052 10.928692 -452.56271 0 1408200 -452.56278 -452.56278 0.79073885 1.4343441 7.701179 -6.7633066 -452.56278 0 1408300 -452.56278 -452.56278 -2.3307535 -3.7784069 -0.22894154 -2.984912 -452.56278 0 1408400 -452.56278 -452.56278 -0.35306034 1.1082416 0.52390181 -2.6913244 -452.56278 0 1408500 -452.56278 -452.56278 0.27474655 -0.26224156 0.60408077 0.48240046 -452.56278 0 1408600 -452.56278 -452.56278 -0.083416347 -0.024059753 -0.15683374 -0.069355553 -452.56278 0 1408700 -452.56278 -452.56278 -0.039833117 -0.049534797 -0.023841629 -0.046122926 -452.56278 0 1408762 -452.56278 -452.56278 -0.025734487 -0.035345071 -0.021066975 -0.020791416 -452.56278 0 Loop time of 1.28578 on 1 procs for 684 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 = -452.562112959 -452.562780196 -452.562780196 Force two-norm initial, final = 0.392269 5.07381e-05 Force max component initial, final = 0.36932 3.76106e-05 Final line search alpha, max atom move = 1 3.76106e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0195 | 1.0195 | 1.0195 | 0.0 | 79.29 Neigh | 0.091851 | 0.091851 | 0.091851 | 0.0 | 7.14 Comm | 0.050921 | 0.050921 | 0.050921 | 0.0 | 3.96 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.06 Other | | 0.1225 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 114 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 : 1408762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408762 -452.52816 -452.52816 105.20661 34.293843 -6.276362 287.60235 -452.52816 0 1408800 -452.52858 -452.52858 3.6025826 -1.8609862 2.9667887 9.7019453 -452.52858 0 1408900 -452.52861 -452.52861 0.90872295 0.67146288 0.95897518 1.0957308 -452.52861 0 1409000 -452.52861 -452.52861 0.17564104 0.15176285 0.18750321 0.18765706 -452.52861 0 1409100 -452.52861 -452.52861 -0.12953657 -0.1706011 0.04660172 -0.26461033 -452.52861 0 1409200 -452.52861 -452.52861 -0.014104812 -0.0147402 -0.035351722 0.0077774849 -452.52861 0 1409300 -452.52861 -452.52861 -6.2819192e-05 -0.00010043686 -3.0418101e-05 -5.7602614e-05 -452.52861 0 1409400 -452.52861 -452.52861 -5.1362964e-07 -2.0701277e-06 -5.3241445e-07 1.0616533e-06 -452.52861 0 1409500 -452.52861 -452.52861 6.6341553e-08 1.1606821e-07 1.6339029e-07 -8.0433842e-08 -452.52861 0 1409600 -452.52861 -452.52861 -1.379718e-08 -1.7725611e-08 -4.433553e-09 -1.9232378e-08 -452.52861 0 1409624 -452.52861 -452.52861 -3.7048076e-09 -2.0145942e-09 -4.2712359e-09 -4.8285927e-09 -452.52861 0 Loop time of 1.50961 on 1 procs for 862 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 = -452.528164256 -452.528608832 -452.528608832 Force two-norm initial, final = 0.319044 1.00076e-11 Force max component initial, final = 0.306019 5.13742e-12 Final line search alpha, max atom move = 1 5.13742e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2493 | 1.2493 | 1.2493 | 0.0 | 82.76 Neigh | 0.070599 | 0.070599 | 0.070599 | 0.0 | 4.68 Comm | 0.04209 | 0.04209 | 0.04209 | 0.0 | 2.79 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.06 Other | | 0.1465 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 92 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409624 -452.50506 -452.50506 186.40124 288.32432 9.5447903 261.3346 -452.50506 0 1409700 -452.50545 -452.50545 -32.430457 -42.330274 -21.498427 -33.462671 -452.50545 0 1409800 -452.50546 -452.50546 0.80679657 0.13925816 2.3711887 -0.090057156 -452.50546 0 1409900 -452.50546 -452.50546 0.11707647 0.30064562 0.090093593 -0.03950979 -452.50546 0 1410000 -452.50546 -452.50546 -0.082188096 -0.074870017 -0.24587605 0.074181781 -452.50546 0 1410100 -452.50546 -452.50546 -0.019710486 -0.015676911 -0.02545782 -0.017996726 -452.50546 0 1410191 -452.50546 -452.50546 0.019172708 0.016623367 0.018930727 0.021964029 -452.50546 0 Loop time of 0.9875 on 1 procs for 567 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.505059533 -452.505463338 -452.505463338 Force two-norm initial, final = 0.420932 3.74133e-05 Force max component initial, final = 0.306808 2.33732e-05 Final line search alpha, max atom move = 1 2.33732e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79766 | 0.79766 | 0.79766 | 0.0 | 80.78 Neigh | 0.11335 | 0.11335 | 0.11335 | 0.0 | 11.48 Comm | 0.017203 | 0.017203 | 0.017203 | 0.0 | 1.74 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.06 Other | | 0.05856 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 108 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 : 1410191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410191 -452.50111 -452.50111 188.6979 382.14729 6.2993135 177.64709 -452.50111 0 1410200 -452.50129 -452.50129 -6.5772829 -1.2827046 2.7050287 -21.154173 -452.50129 0 1410300 -452.50133 -452.50133 42.078293 39.206776 39.256518 47.771586 -452.50133 0 1410400 -452.50133 -452.50133 0.34714127 -1.1969754 0.20392846 2.0344708 -452.50133 0 1410500 -452.50133 -452.50133 -0.14699556 0.44737489 0.53759243 -1.425954 -452.50133 0 1410600 -452.50133 -452.50133 -0.25001492 -0.22961793 -0.297234 -0.22319282 -452.50133 0 1410700 -452.50133 -452.50133 -0.05893118 -0.11479855 0.10621697 -0.16821196 -452.50133 0 1410800 -452.50133 -452.50133 0.0020791788 0.00076096926 0.0037927827 0.0016837845 -452.50133 0 1410900 -452.50133 -452.50133 -0.0012785264 -0.0017117617 -0.00066645534 -0.0014573623 -452.50133 0 1411000 -452.50133 -452.50133 -2.3167942e-05 -3.2259188e-05 -1.390731e-05 -2.3337328e-05 -452.50133 0 1411100 -452.50133 -452.50133 -1.4206312e-07 -1.4242991e-07 -1.2613979e-07 -1.5761967e-07 -452.50133 0 1411185 -452.50133 -452.50133 -2.1574032e-08 -4.0102466e-08 1.184302e-09 -2.5803931e-08 -452.50133 0 Loop time of 1.79018 on 1 procs for 994 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 = -452.501110668 -452.501331333 -452.501331333 Force two-norm initial, final = 0.451438 5.22476e-11 Force max component initial, final = 0.406691 4.26715e-11 Final line search alpha, max atom move = 1 4.26715e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5052 | 1.5052 | 1.5052 | 0.0 | 84.08 Neigh | 0.092943 | 0.092943 | 0.092943 | 0.0 | 5.19 Comm | 0.083091 | 0.083091 | 0.083091 | 0.0 | 4.64 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.06 Other | | 0.1075 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411185 -452.50324 -452.50324 -100.17348 -182.79024 -19.151933 -98.578259 -452.50324 0 1411200 -452.5033 -452.5033 12.003029 12.698016 7.3694522 15.941618 -452.5033 0 1411300 -452.50331 -452.50331 -0.085017044 0.046309516 -0.8668524 0.56549175 -452.50331 0 1411400 -452.50331 -452.50331 -0.095423489 -0.15641802 0.064271971 -0.19412441 -452.50331 0 1411500 -452.50331 -452.50331 -0.020350966 -0.068557067 0.22795212 -0.22044795 -452.50331 0 1411600 -452.50331 -452.50331 0.040967788 0.027727809 0.052445969 0.042729586 -452.50331 0 1411628 -452.50331 -452.50331 -0.0012494472 -0.0020297624 0.0043333799 -0.0060519592 -452.50331 0 Loop time of 0.76607 on 1 procs for 443 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 = -452.503237511 -452.503314309 -452.503314309 Force two-norm initial, final = 0.224121 1.5854e-05 Force max component initial, final = 0.19455 6.44094e-06 Final line search alpha, max atom move = 1 6.44094e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5925 | 0.5925 | 0.5925 | 0.0 | 77.34 Neigh | 0.051958 | 0.051958 | 0.051958 | 0.0 | 6.78 Comm | 0.02936 | 0.02936 | 0.02936 | 0.0 | 3.83 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.06 Other | | 0.09168 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 1411628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411628 -452.52318 -452.52318 -241.96997 -419.4151 -28.760965 -277.73384 -452.52318 0 1411700 -452.52365 -452.52365 -7.3411821 6.1048998 -19.776082 -8.3523642 -452.52365 0 1411800 -452.52367 -452.52367 -1.5388509 3.7829617 -4.8240399 -3.5754746 -452.52367 0 1411900 -452.52367 -452.52367 -0.082709481 -0.42141694 0.76157357 -0.58828508 -452.52367 0 1412000 -452.52367 -452.52367 0.10397816 0.069985988 0.15054546 0.091403039 -452.52367 0 1412100 -452.52367 -452.52367 0.0029328725 0.0051281688 0.0011128695 0.0025575793 -452.52367 0 1412192 -452.52367 -452.52367 0.00708882 0.0031063684 0.004859569 0.013300523 -452.52367 0 Loop time of 1.08202 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 = -452.523181973 -452.52366834 -452.52366834 Force two-norm initial, final = 0.542279 1.56304e-05 Force max component initial, final = 0.446371 1.4154e-05 Final line search alpha, max atom move = 1 1.4154e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86753 | 0.86753 | 0.86753 | 0.0 | 80.18 Neigh | 0.10236 | 0.10236 | 0.10236 | 0.0 | 9.46 Comm | 0.031537 | 0.031537 | 0.031537 | 0.0 | 2.91 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.06 Other | | 0.07985 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15525 ave 15525 max 15525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15525 Ave neighs/atom = 133.836 Neighbor list builds = 108 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412192 -452.55573 -452.55573 -109.45166 -41.469409 -16.767562 -270.118 -452.55573 0 1412200 -452.55597 -452.55597 -124.10766 -53.132556 -26.327537 -292.86289 -452.55597 0 1412300 -452.55613 -452.55613 3.7115659 5.2429269 1.7228179 4.1689527 -452.55613 0 1412400 -452.55613 -452.55613 -1.5198337 -1.219422 -2.1155332 -1.2245457 -452.55613 0 1412500 -452.55613 -452.55613 -0.16050606 -0.75176913 0.75472081 -0.48446986 -452.55613 0 1412600 -452.55613 -452.55613 -0.024390173 -0.042136775 -0.0053472878 -0.025686455 -452.55613 0 1412700 -452.55613 -452.55613 -0.016368381 -0.013006665 -0.019214353 -0.016884126 -452.55613 0 1412750 -452.55613 -452.55613 -0.0061340413 0.0010133275 -0.010075344 -0.0093401069 -452.55613 0 Loop time of 1.07245 on 1 procs for 558 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.555726012 -452.556129837 -452.556129837 Force two-norm initial, final = 0.301427 2.06238e-05 Force max component initial, final = 0.28744 1.07202e-05 Final line search alpha, max atom move = 1 1.07202e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79454 | 0.79454 | 0.79454 | 0.0 | 74.09 Neigh | 0.14689 | 0.14689 | 0.14689 | 0.0 | 13.70 Comm | 0.051559 | 0.051559 | 0.051559 | 0.0 | 4.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.06 Other | | 0.07871 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 140 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412750 -452.59692 -452.59692 -83.115934 45.573667 34.613382 -329.53485 -452.59692 0 1412800 -452.59749 -452.59749 1.233008 -1.0160647 -1.56239 6.2774786 -452.59749 0 1412900 -452.59753 -452.59753 -13.027674 -16.567877 -22.130549 -0.38459742 -452.59753 0 1413000 -452.59754 -452.59754 -0.096498448 -0.24650266 0.11927745 -0.16227014 -452.59754 0 1413100 -452.59754 -452.59754 -1.4436198 -1.7560982 1.1165377 -3.691299 -452.59754 0 1413200 -452.59754 -452.59754 0.089455007 0.16214598 0.0099619134 0.096257126 -452.59754 0 1413300 -452.59754 -452.59754 0.0026119622 0.0089324378 -0.0048293892 0.0037328381 -452.59754 0 1413400 -452.59754 -452.59754 0.00030582155 4.8527759e-05 0.00053345021 0.00033548667 -452.59754 0 1413479 -452.59754 -452.59754 -0.0001551892 -0.00048702158 0.00017883962 -0.00015738564 -452.59754 0 Loop time of 1.42985 on 1 procs for 729 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 = -452.596921617 -452.597540527 -452.597540527 Force two-norm initial, final = 0.36799 5.78662e-07 Force max component initial, final = 0.350643 5.18144e-07 Final line search alpha, max atom move = 1 5.18144e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0226 | 1.0226 | 1.0226 | 0.0 | 71.52 Neigh | 0.21012 | 0.21012 | 0.21012 | 0.0 | 14.70 Comm | 0.070056 | 0.070056 | 0.070056 | 0.0 | 4.90 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Other | | 0.1261 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 228 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413479 -452.64791 -452.64791 -1.1037868 149.99194 191.13506 -344.43837 -452.64791 0 1413500 -452.64854 -452.64854 -108.38515 -45.257609 -69.85747 -210.04037 -452.64854 0 1413600 -452.64865 -452.64865 0.74151446 -4.6661768 -1.8049201 8.6956403 -452.64865 0 1413700 -452.64865 -452.64865 0.42462944 -0.25785465 0.88358491 0.64815805 -452.64865 0 1413800 -452.64865 -452.64865 -1.0875932 -0.96746858 -0.56977973 -1.7255313 -452.64865 0 1413900 -452.64865 -452.64865 -0.00025564464 -0.0026296203 -0.0020080476 0.0038707339 -452.64865 0 1413995 -452.64865 -452.64865 0.021933878 0.026407507 0.02367636 0.015717768 -452.64865 0 Loop time of 0.955638 on 1 procs for 516 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 = -452.647908226 -452.6486528 -452.6486528 Force two-norm initial, final = 0.459222 4.45383e-05 Force max component initial, final = 0.366477 2.80932e-05 Final line search alpha, max atom move = 1 2.80932e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70377 | 0.70377 | 0.70377 | 0.0 | 73.64 Neigh | 0.12546 | 0.12546 | 0.12546 | 0.0 | 13.13 Comm | 0.037752 | 0.037752 | 0.037752 | 0.0 | 3.95 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.05 Other | | 0.08803 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 126 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413995 -452.70769 -452.70769 -209.79342 -5.3599515 -96.108109 -527.9122 -452.70769 0 1414000 -452.70796 -452.70796 359.54823 430.2355 539.70505 108.70414 -452.70796 0 1414100 -452.70943 -452.70943 -34.45642 -37.19022 -33.574124 -32.604915 -452.70943 0 1414200 -452.70944 -452.70944 -13.578672 -11.159908 -8.308613 -21.267495 -452.70944 0 1414300 -452.70945 -452.70945 0.95480476 0.96572437 0.33655265 1.5621373 -452.70945 0 1414400 -452.70945 -452.70945 1.9685207 1.3429244 1.7110216 2.851616 -452.70945 0 1414500 -452.70945 -452.70945 -0.34987267 -0.61654911 -0.39352089 -0.03954802 -452.70945 0 1414600 -452.70945 -452.70945 -0.0067334602 0.00031480838 0.0038904633 -0.024405652 -452.70945 0 1414686 -452.70945 -452.70945 -0.020391653 -0.0058868949 0.012171811 -0.067459875 -452.70945 0 Loop time of 1.36182 on 1 procs for 691 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 = -452.70769466 -452.709446661 -452.709446661 Force two-norm initial, final = 0.592482 7.42158e-05 Force max component initial, final = 0.561669 7.17837e-05 Final line search alpha, max atom move = 1 7.17837e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 75.72 Neigh | 0.13269 | 0.13269 | 0.13269 | 0.0 | 9.74 Comm | 0.041181 | 0.041181 | 0.041181 | 0.0 | 3.02 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.06 Other | | 0.1558 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 214 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414686 -452.76726 -452.76726 -192.29021 18.125847 -133.05294 -461.94354 -452.76726 0 1414700 -452.76905 -452.76905 30.326593 -134.45767 -201.10697 426.54442 -452.76905 0 1414800 -452.77061 -452.77061 -57.167745 -36.355389 -23.077813 -112.07003 -452.77061 0 1414900 -452.77068 -452.77068 1.1895046 3.1525512 -1.4855357 1.9014984 -452.77068 0 1415000 -452.7707 -452.7707 -7.5240886 -5.6789376 -3.3708889 -13.522439 -452.7707 0 1415100 -452.77072 -452.77072 -2.0024315 -2.042256 -1.1107647 -2.8542738 -452.77072 0 1415200 -452.77072 -452.77072 -2.2771331 0.5063301 -0.58963045 -6.7480989 -452.77072 0 1415300 -452.77072 -452.77072 -0.0054820153 -0.26488586 -0.30088963 0.54932945 -452.77072 0 1415400 -452.77073 -452.77073 0.23945906 0.36413765 -0.00720027 0.36143979 -452.77073 0 1415500 -452.77073 -452.77073 0.0054756041 0.0066951984 -0.0011606694 0.010892283 -452.77073 0 1415600 -452.77073 -452.77073 0.021532859 -0.022646903 0.055845455 0.031400025 -452.77073 0 1415668 -452.77073 -452.77073 0.0047303379 0.0076525901 7.6707528e-05 0.0064617161 -452.77073 0 Loop time of 1.95129 on 1 procs for 982 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 = -452.767255238 -452.770727776 -452.770727776 Force two-norm initial, final = 0.542192 1.09795e-05 Force max component initial, final = 0.491413 8.13752e-06 Final line search alpha, max atom move = 1 8.13752e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3283 | 1.3283 | 1.3283 | 0.0 | 68.07 Neigh | 0.35973 | 0.35973 | 0.35973 | 0.0 | 18.44 Comm | 0.069199 | 0.069199 | 0.069199 | 0.0 | 3.55 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.05 Other | | 0.1928 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 410 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415668 -452.84984 -452.84984 -708.76109 -562.93734 -189.48369 -1373.8622 -452.84984 0 1415700 -452.85675 -452.85675 -214.12022 -165.14323 -164.08703 -313.1304 -452.85675 0 1415800 -452.85889 -452.85889 -8.8241134 -2.9242222 -2.3615703 -21.186548 -452.85889 0 1415900 -452.85909 -452.85909 -53.130586 -22.095794 -65.298962 -71.997001 -452.85909 0 1416000 -452.8592 -452.8592 -1.653045 0.9726541 1.3087908 -7.2405799 -452.8592 0 1416100 -452.85921 -452.85921 12.09178 14.250738 14.247052 7.7775514 -452.85921 0 1416200 -452.85923 -452.85923 9.3994346 8.7103418 12.666484 6.8214779 -452.85923 0 1416300 -452.85924 -452.85924 -7.1621252 -6.9432398 -7.0635687 -7.4795672 -452.85924 0 1416400 -452.85924 -452.85924 -0.24377637 -0.69619655 1.2152758 -1.2504083 -452.85924 0 1416500 -452.85924 -452.85924 -1.0948303 -0.75489177 -1.0901312 -1.4394679 -452.85924 0 1416600 -452.85924 -452.85924 0.10180679 0.15628041 0.050445871 0.098694098 -452.85924 0 1416649 -452.85924 -452.85924 -0.0089184539 -0.00058489358 -0.020012822 -0.0061576456 -452.85924 0 Loop time of 2.22208 on 1 procs for 981 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 = -452.849838277 -452.859240333 -452.859240333 Force two-norm initial, final = 1.61859 4.87819e-05 Force max component initial, final = 1.46108 2.12651e-05 Final line search alpha, max atom move = 1 2.12651e-05 Iterations, force evaluations = 981 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3778 | 1.3778 | 1.3778 | 0.0 | 62.00 Neigh | 0.56618 | 0.56618 | 0.56618 | 0.0 | 25.48 Comm | 0.073502 | 0.073502 | 0.073502 | 0.0 | 3.31 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.05 Other | | 0.2032 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 610 Dangerous builds = 488 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416649 -452.95376 -452.95376 -513.56875 -131.6845 -491.38262 -917.63912 -452.95376 0 1416700 -452.95899 -452.95899 -8.4037197 20.725342 -21.022519 -24.913982 -452.95899 0 1416800 -452.9593 -452.9593 -6.3308867 46.464508 56.612817 -122.06998 -452.9593 0 1416900 -452.95937 -452.95937 -11.608632 -14.332148 -13.896484 -6.5972652 -452.95937 0 1417000 -452.95937 -452.95937 1.6634381 6.0987414 0.89985881 -2.0082859 -452.95937 0 1417100 -452.95938 -452.95938 0.096675055 0.13099235 1.7819971 -1.6229643 -452.95938 0 1417200 -452.95938 -452.95938 -0.042467616 -0.030287028 -0.041360559 -0.055755261 -452.95938 0 1417300 -452.95938 -452.95938 -0.042947113 -0.073867061 0.00038983278 -0.055364112 -452.95938 0 1417400 -452.95938 -452.95938 -0.00054794006 0.00091681515 -0.0043722109 0.0018115756 -452.95938 0 1417500 -452.95938 -452.95938 -2.8766126e-06 3.2837489e-05 -1.9690583e-05 -2.1776743e-05 -452.95938 0 1417600 -452.95938 -452.95938 5.1112385e-06 3.3325866e-06 7.5560717e-06 4.4450571e-06 -452.95938 0 1417700 -452.95938 -452.95938 7.5512737e-08 7.6203095e-08 6.465333e-08 8.5681786e-08 -452.95938 0 1417728 -452.95938 -452.95938 3.9079397e-08 2.403322e-08 6.7301089e-08 2.5903884e-08 -452.95938 0 Loop time of 2.08279 on 1 procs for 1079 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 = -452.953755704 -452.95937587 -452.95937587 Force two-norm initial, final = 1.14761 9.04972e-11 Force max component initial, final = 0.975431 7.15315e-11 Final line search alpha, max atom move = 1 7.15315e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6087 | 1.6087 | 1.6087 | 0.0 | 77.24 Neigh | 0.26665 | 0.26665 | 0.26665 | 0.0 | 12.80 Comm | 0.054001 | 0.054001 | 0.054001 | 0.0 | 2.59 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.06 Other | | 0.152 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 330 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417728 -453.05361 -453.05361 -321.83726 -15.479307 -284.48419 -665.54827 -453.05361 0 1417800 -453.05723 -453.05723 -6.4414323 26.413923 9.5554009 -55.293621 -453.05723 0 1417900 -453.05744 -453.05744 -9.5225913 3.1844962 -6.9146832 -24.837587 -453.05744 0 1418000 -453.05745 -453.05745 2.0724817 1.1171617 5.1260367 -0.025753303 -453.05745 0 1418100 -453.05745 -453.05745 5.6244461 6.1036264 6.1237097 4.6460022 -453.05745 0 1418200 -453.05746 -453.05746 -0.24323357 0.079333506 -0.78198729 -0.02704694 -453.05746 0 1418300 -453.05746 -453.05746 0.63945953 0.63409012 0.67152971 0.61275876 -453.05746 0 1418400 -453.05746 -453.05746 0.077988254 0.14443841 -0.0032488119 0.092775168 -453.05746 0 1418416 -453.05746 -453.05746 0.037685456 0.0099247285 0.054262021 0.04886962 -453.05746 0 Loop time of 1.44222 on 1 procs for 688 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 = -453.053610927 -453.05745519 -453.05745519 Force two-norm initial, final = 0.804643 0.000101647 Force max component initial, final = 0.70723 5.7654e-05 Final line search alpha, max atom move = 1 5.7654e-05 Iterations, force evaluations = 688 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96768 | 0.96768 | 0.96768 | 0.0 | 67.10 Neigh | 0.26212 | 0.26212 | 0.26212 | 0.0 | 18.17 Comm | 0.059613 | 0.059613 | 0.059613 | 0.0 | 4.13 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Other | | 0.1519 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 274 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418416 -453.14266 -453.14266 -153.26374 57.093666 -175.14412 -341.74075 -453.14266 0 1418500 -453.1449 -453.1449 4.4738103 47.082662 -1.2388252 -32.422406 -453.1449 0 1418600 -453.14494 -453.14494 23.071006 13.490888 21.831771 33.890358 -453.14494 0 1418700 -453.14495 -453.14495 1.8290883 -0.99797777 9.0416564 -2.5564138 -453.14495 0 1418800 -453.14495 -453.14495 -2.0691874 -1.8125113 -2.2949469 -2.100104 -453.14495 0 1418900 -453.14496 -453.14496 -1.3700571 0.91709298 2.1948436 -7.2221078 -453.14496 0 1419000 -453.14496 -453.14496 -1.4469105 -1.7700189 -1.640329 -0.93038364 -453.14496 0 1419100 -453.14496 -453.14496 0.55269109 0.33961889 0.37712903 0.94132536 -453.14496 0 1419200 -453.14496 -453.14496 0.10130928 0.15454502 0.045505919 0.10387689 -453.14496 0 1419300 -453.14496 -453.14496 0.048622999 0.1504679 -0.0042043397 -0.00039456266 -453.14496 0 1419354 -453.14496 -453.14496 0.0052671295 0.0093439826 0.0022625409 0.004194865 -453.14496 0 Loop time of 1.86847 on 1 procs for 938 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 = -453.142655618 -453.144955894 -453.144955894 Force two-norm initial, final = 0.456433 1.45578e-05 Force max component initial, final = 0.363065 9.92348e-06 Final line search alpha, max atom move = 1 9.92348e-06 Iterations, force evaluations = 938 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3708 | 1.3708 | 1.3708 | 0.0 | 73.37 Neigh | 0.23987 | 0.23987 | 0.23987 | 0.0 | 12.84 Comm | 0.050377 | 0.050377 | 0.050377 | 0.0 | 2.70 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.017177 | 0.017177 | 0.017177 | 0.0 | 0.92 Other | | 0.1901 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 264 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419354 -453.21802 -453.21802 -60.945807 -23.864945 -239.76732 80.794846 -453.21802 0 1419400 -453.21936 -453.21936 3.2931228 -0.23299097 -5.0624752 15.174835 -453.21936 0 1419500 -453.21938 -453.21938 -33.582822 -22.12824 -19.788122 -58.832104 -453.21938 0 1419600 -453.2194 -453.2194 -35.445079 -7.9720769 -66.926151 -31.437008 -453.2194 0 1419700 -453.2194 -453.2194 -0.6351459 -0.39541262 -0.33090713 -1.179118 -453.2194 0 1419800 -453.2194 -453.2194 -0.79613208 -0.93605037 -0.52748596 -0.92485991 -453.2194 0 1419900 -453.2194 -453.2194 -0.016290367 -0.09664034 -0.036444111 0.084213349 -453.2194 0 1419984 -453.2194 -453.2194 -0.0011287877 0.00071897919 -0.00094668585 -0.0031586566 -453.2194 0 Loop time of 1.23983 on 1 procs for 630 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 = -453.218022689 -453.219401251 -453.219401251 Force two-norm initial, final = 0.317457 6.00754e-06 Force max component initial, final = 0.254695 3.35489e-06 Final line search alpha, max atom move = 1 3.35489e-06 Iterations, force evaluations = 630 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82771 | 0.82771 | 0.82771 | 0.0 | 66.76 Neigh | 0.19959 | 0.19959 | 0.19959 | 0.0 | 16.10 Comm | 0.086412 | 0.086412 | 0.086412 | 0.0 | 6.97 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.06 Other | | 0.1252 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 202 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419984 -453.28108 -453.28108 -409.22502 -362.00023 -158.86327 -706.81157 -453.28108 0 1420000 -453.28343 -453.28343 -43.268782 -90.386479 -82.557435 43.137567 -453.28343 0 1420100 -453.28388 -453.28388 90.019458 63.563935 57.587623 148.90681 -453.28388 0 1420200 -453.28396 -453.28396 2.0925631 -2.4829534 -8.6893735 17.450016 -453.28396 0 1420300 -453.28397 -453.28397 0.46134693 0.20755364 -4.0417337 5.2182208 -453.28397 0 1420400 -453.28398 -453.28398 -4.6342458 -1.8360021 0.12746774 -12.194203 -453.28398 0 1420500 -453.284 -453.284 -7.3195246 -9.2495829 -6.4728862 -6.2361047 -453.284 0 1420600 -453.284 -453.284 -0.45101439 -0.52483834 -0.38741418 -0.44079063 -453.284 0 1420700 -453.284 -453.284 -0.016445178 -0.035474994 -0.027516707 0.013656167 -453.284 0 1420800 -453.284 -453.284 -0.0064306473 -0.0041344111 -0.0079964163 -0.0071611146 -453.284 0 1420900 -453.284 -453.284 -0.00037731844 0.0022322068 -0.0036779114 0.00031374927 -453.284 0 1421000 -453.284 -453.284 -0.0051723225 -0.0028028291 -0.0064220019 -0.0062921366 -453.284 0 1421100 -453.284 -453.284 -1.8418094e-06 -5.1024629e-05 5.6616315e-05 -1.1117114e-05 -453.284 0 1421200 -453.284 -453.284 3.0315455e-07 3.2978455e-07 2.8933958e-07 2.9033951e-07 -453.284 0 1421296 -453.284 -453.284 -5.8178272e-09 -7.4883411e-09 -7.9692061e-09 -1.9959344e-09 -453.284 0 Loop time of 2.6648 on 1 procs for 1312 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 = -453.281077096 -453.284001417 -453.284001417 Force two-norm initial, final = 0.880518 1.6228e-11 Force max component initial, final = 0.750765 8.46223e-12 Final line search alpha, max atom move = 1 8.46223e-12 Iterations, force evaluations = 1312 2738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9716 | 1.9716 | 1.9716 | 0.0 | 73.99 Neigh | 0.35585 | 0.35585 | 0.35585 | 0.0 | 13.35 Comm | 0.094389 | 0.094389 | 0.094389 | 0.0 | 3.54 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.05 Other | | 0.2412 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 456 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421296 -453.32234 -453.32234 -244.53615 -271.69203 0.97692918 -462.89333 -453.32234 0 1421300 -453.32246 -453.32246 -50.165528 118.09328 -9.9606407 -258.62923 -453.32246 0 1421400 -453.32339 -453.32339 -12.080112 -13.6959 -14.007692 -8.5367427 -453.32339 0 1421500 -453.3234 -453.3234 8.4409789 4.4599298 4.740456 16.122551 -453.3234 0 1421600 -453.32341 -453.32341 0.64129011 2.998403 -0.59721598 -0.47731672 -453.32341 0 1421700 -453.32341 -453.32341 0.1217043 -1.0155328 -0.48757112 1.8682168 -453.32341 0 1421800 -453.32341 -453.32341 0.01646606 0.18913745 -0.043425718 -0.096313553 -453.32341 0 1421900 -453.32341 -453.32341 0.0042555723 -0.00069509505 0.011210788 0.0022510236 -453.32341 0 1422000 -453.32341 -453.32341 0.00011111978 0.0023401334 0.00070028014 -0.0027070541 -453.32341 0 1422100 -453.32341 -453.32341 -2.4960995e-06 -4.8816673e-06 -6.9101646e-08 -2.5375295e-06 -453.32341 0 1422200 -453.32341 -453.32341 2.5051394e-08 1.3585947e-07 4.8748655e-08 -1.0945395e-07 -453.32341 0 1422251 -453.32341 -453.32341 7.4106388e-08 1.5881153e-07 9.1507726e-08 -2.8000094e-08 -453.32341 0 Loop time of 1.86196 on 1 procs for 955 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 = -453.322339369 -453.3234084 -453.3234084 Force two-norm initial, final = 0.581751 1.97178e-10 Force max component initial, final = 0.491582 1.68646e-10 Final line search alpha, max atom move = 1 1.68646e-10 Iterations, force evaluations = 955 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4402 | 1.4402 | 1.4402 | 0.0 | 77.35 Neigh | 0.22404 | 0.22404 | 0.22404 | 0.0 | 12.03 Comm | 0.081017 | 0.081017 | 0.081017 | 0.0 | 4.35 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.06 Other | | 0.1154 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 262 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422251 -453.33661 -453.33661 -115.88174 -237.61217 80.320847 -190.35389 -453.33661 0 1422300 -453.33681 -453.33681 -10.705424 -6.9911728 -15.373931 -9.7511692 -453.33681 0 1422400 -453.33682 -453.33682 1.1246708 0.41005073 1.8838812 1.0800806 -453.33682 0 1422500 -453.33682 -453.33682 0.35181521 -1.9683491 0.92949727 2.0942974 -453.33682 0 1422600 -453.33682 -453.33682 0.15894528 0.19790532 0.18301488 0.095915652 -453.33682 0 1422700 -453.33682 -453.33682 0.0014584758 -0.051204582 0.017181336 0.038398673 -453.33682 0 1422800 -453.33682 -453.33682 0.0067855405 0.010043209 0.0088835734 0.0014298394 -453.33682 0 1422900 -453.33682 -453.33682 0.0077873099 0.0042738183 0.0025871601 0.016500951 -453.33682 0 1422937 -453.33682 -453.33682 -0.0087403665 -0.0057377966 -0.0047123208 -0.015770982 -453.33682 0 Loop time of 1.26677 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 = -453.33660709 -453.336822511 -453.336822511 Force two-norm initial, final = 0.338077 2.87628e-05 Force max component initial, final = 0.252309 1.67469e-05 Final line search alpha, max atom move = 1 1.67469e-05 Iterations, force evaluations = 686 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95072 | 0.95072 | 0.95072 | 0.0 | 75.05 Neigh | 0.13408 | 0.13408 | 0.13408 | 0.0 | 10.58 Comm | 0.051207 | 0.051207 | 0.051207 | 0.0 | 4.04 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.06 Other | | 0.1298 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 138 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422937 -453.32572 -453.32572 99.562865 -175.97444 200.88388 273.77916 -453.32572 0 1423000 -453.32622 -453.32622 3.9974027 5.6937035 6.613207 -0.3147023 -453.32622 0 1423100 -453.32624 -453.32624 -2.4308625 -1.6981741 -1.6436083 -3.950805 -453.32624 0 1423200 -453.32625 -453.32625 -3.9789148 -6.0466781 -5.950223 0.060156704 -453.32625 0 1423300 -453.32626 -453.32626 2.3250102 1.9775471 2.3751649 2.6223187 -453.32626 0 1423400 -453.32626 -453.32626 0.24823978 0.053019497 0.10184483 0.58985502 -453.32626 0 1423500 -453.32626 -453.32626 -0.11127466 -0.21068656 -0.05186464 -0.071272771 -453.32626 0 1423600 -453.32626 -453.32626 -0.0037255018 -0.0038329062 -0.00056720835 -0.0067763909 -453.32626 0 1423700 -453.32626 -453.32626 -1.508906e-05 2.4017613e-06 6.8677212e-07 -4.8355715e-05 -453.32626 0 1423799 -453.32626 -453.32626 3.019169e-06 2.7967625e-06 3.4580738e-06 2.8026708e-06 -453.32626 0 Loop time of 1.65966 on 1 procs for 862 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 = -453.325720413 -453.326256086 -453.326256086 Force two-norm initial, final = 0.409884 5.59306e-09 Force max component initial, final = 0.290697 3.67135e-09 Final line search alpha, max atom move = 1 3.67135e-09 Iterations, force evaluations = 862 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.178 | 1.178 | 1.178 | 0.0 | 70.98 Neigh | 0.24195 | 0.24195 | 0.24195 | 0.0 | 14.58 Comm | 0.079038 | 0.079038 | 0.079038 | 0.0 | 4.76 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.06 Other | | 0.1596 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 251 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423799 -453.29576 -453.29576 -56.275951 -184.60519 91.384759 -75.607423 -453.29576 0 1423800 -453.29577 -453.29577 136.10348 61.381414 208.66785 138.26118 -453.29577 0 1423900 -453.29594 -453.29594 -9.8935116 -8.2112622 -7.8617396 -13.607533 -453.29594 0 1424000 -453.29595 -453.29595 11.037258 10.213221 14.423179 8.475374 -453.29595 0 1424100 -453.29596 -453.29596 -10.224642 -11.205559 -15.324657 -4.1437109 -453.29596 0 1424200 -453.29596 -453.29596 -0.13544759 2.2752034 -2.4946464 -0.18689976 -453.29596 0 1424300 -453.29596 -453.29596 0.053794949 0.10230091 0.27226073 -0.21317679 -453.29596 0 1424400 -453.29596 -453.29596 0.2427681 0.55269435 0.13571637 0.039893574 -453.29596 0 1424500 -453.29596 -453.29596 0.074988074 0.18470887 -0.058014133 0.098269487 -453.29596 0 1424600 -453.29596 -453.29596 0.0087444635 0.0013515757 0.014082644 0.010799171 -453.29596 0 1424700 -453.29596 -453.29596 0.0026030924 -0.00017230903 0.0049716498 0.0030099364 -453.29596 0 1424800 -453.29596 -453.29596 0.0037704087 0.0059789506 0.001300626 0.0040316493 -453.29596 0 1424900 -453.29596 -453.29596 -0.00012165399 -0.00022010995 0.00014117469 -0.00028602672 -453.29596 0 1425000 -453.29596 -453.29596 -6.4868412e-07 -1.3768651e-06 1.4980903e-06 -2.0672776e-06 -453.29596 0 1425010 -453.29596 -453.29596 4.5401457e-07 2.8180149e-07 4.2893972e-07 6.5130251e-07 -453.29596 0 Loop time of 2.07003 on 1 procs for 1211 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 = -453.295755843 -453.295964073 -453.295964073 Force two-norm initial, final = 0.238537 8.96357e-10 Force max component initial, final = 0.19602 6.91577e-10 Final line search alpha, max atom move = 1 6.91577e-10 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6583 | 1.6583 | 1.6583 | 0.0 | 80.11 Neigh | 0.12658 | 0.12658 | 0.12658 | 0.0 | 6.11 Comm | 0.091705 | 0.091705 | 0.091705 | 0.0 | 4.43 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.06 Other | | 0.192 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 192 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425010 -453.25301 -453.25301 91.770373 -97.279566 155.76464 216.82605 -453.25301 0 1425100 -453.25405 -453.25405 -1.2061775 -30.723094 -23.912076 51.016637 -453.25405 0 1425200 -453.25414 -453.25414 -11.768668 -23.769454 -10.483319 -1.053233 -453.25414 0 1425300 -453.25415 -453.25415 1.3721184 1.1203443 0.971392 2.0246189 -453.25415 0 1425400 -453.25416 -453.25416 -0.23453937 -0.44805773 -0.43391768 0.17835732 -453.25416 0 1425500 -453.25416 -453.25416 -0.0090053407 -0.052429079 -0.049004591 0.074417648 -453.25416 0 1425600 -453.25416 -453.25416 -0.2134772 0.31670508 -0.6932602 -0.26387648 -453.25416 0 1425700 -453.25416 -453.25416 0.069442472 0.0029079308 0.067302759 0.13811673 -453.25416 0 1425800 -453.25416 -453.25416 -0.015398415 -0.012109517 -0.016423251 -0.017662477 -453.25416 0 1425900 -453.25416 -453.25416 -0.0010790081 3.1494044e-05 -0.00054920597 -0.0027193124 -453.25416 0 1426000 -453.25416 -453.25416 -3.3583357e-05 -9.7259992e-05 -1.4531522e-05 1.1041443e-05 -453.25416 0 1426100 -453.25416 -453.25416 -0.00020684869 -0.00019999657 -0.00020259435 -0.00021795515 -453.25416 0 1426200 -453.25416 -453.25416 1.7191895e-08 3.5236246e-07 2.6111995e-07 -5.6190672e-07 -453.25416 0 1426300 -453.25416 -453.25416 -4.104915e-08 5.0061213e-09 -9.4529335e-08 -3.3624235e-08 -453.25416 0 1426320 -453.25416 -453.25416 -5.915287e-09 -7.4806268e-09 -3.853979e-09 -6.4112554e-09 -453.25416 0 Loop time of 2.43089 on 1 procs for 1310 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 = -453.253010957 -453.254158871 -453.254158871 Force two-norm initial, final = 0.318339 1.22599e-11 Force max component initial, final = 0.230227 7.94542e-12 Final line search alpha, max atom move = 1 7.94542e-12 Iterations, force evaluations = 1310 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8731 | 1.8731 | 1.8731 | 0.0 | 77.06 Neigh | 0.19007 | 0.19007 | 0.19007 | 0.0 | 7.82 Comm | 0.074054 | 0.074054 | 0.074054 | 0.0 | 3.05 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.06 Other | | 0.2919 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 262 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426320 -453.2048 -453.2048 11.369774 -56.127057 72.411475 17.824905 -453.2048 0 1426400 -453.20532 -453.20532 -4.5364958 -3.109871 -1.9092045 -8.5904118 -453.20532 0 1426500 -453.20533 -453.20533 -0.61158358 1.342599 2.4490989 -5.6264487 -453.20533 0 1426600 -453.20533 -453.20533 -0.053524258 -0.14255915 -0.75989291 0.74187928 -453.20533 0 1426700 -453.20533 -453.20533 12.368842 10.569379 5.9231335 20.614013 -453.20533 0 1426800 -453.20533 -453.20533 -0.36080925 -0.94669799 0.062158465 -0.19788821 -453.20533 0 1426900 -453.20533 -453.20533 0.026969798 0.024017415 0.054655001 0.0022369797 -453.20533 0 1426911 -453.20533 -453.20533 -0.019226932 -0.010570506 -0.026447168 -0.020663122 -453.20533 0 Loop time of 1.08177 on 1 procs for 591 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 = -453.204797941 -453.205328714 -453.205328714 Force two-norm initial, final = 0.14321 4.50228e-05 Force max component initial, final = 0.0768941 2.80831e-05 Final line search alpha, max atom move = 1 2.80831e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86529 | 0.86529 | 0.86529 | 0.0 | 79.99 Neigh | 0.087762 | 0.087762 | 0.087762 | 0.0 | 8.11 Comm | 0.034728 | 0.034728 | 0.034728 | 0.0 | 3.21 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.06 Other | | 0.09321 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 99 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 : 1426911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426911 -453.15473 -453.15473 105.19348 27.214554 99.100285 189.26561 -453.15473 0 1427000 -453.15549 -453.15549 20.360318 17.781904 12.117997 31.181055 -453.15549 0 1427100 -453.1555 -453.1555 1.6425253 5.7150779 -0.06608417 -0.72141779 -453.1555 0 1427200 -453.1555 -453.1555 0.15789475 -0.62223159 -0.46300813 1.558924 -453.1555 0 1427300 -453.1555 -453.1555 -2.5395635 -3.0611393 -3.0630764 -1.4944747 -453.1555 0 1427400 -453.1555 -453.1555 -0.052838879 0.0027724712 -0.097392039 -0.06389707 -453.1555 0 1427500 -453.1555 -453.1555 -0.033938834 -0.021141892 -0.068011426 -0.012663185 -453.1555 0 1427561 -453.1555 -453.1555 0.0039722914 0.0029403047 0.0017951228 0.0071814466 -453.1555 0 Loop time of 1.1826 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 = -453.154731363 -453.155504493 -453.155504493 Force two-norm initial, final = 0.258339 1.44195e-05 Force max component initial, final = 0.200985 7.62577e-06 Final line search alpha, max atom move = 1 7.62577e-06 Iterations, force evaluations = 650 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87808 | 0.87808 | 0.87808 | 0.0 | 74.25 Neigh | 0.17102 | 0.17102 | 0.17102 | 0.0 | 14.46 Comm | 0.036819 | 0.036819 | 0.036819 | 0.0 | 3.11 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.06 Other | | 0.09588 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 146 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427561 -453.10767 -453.10767 229.40029 218.64812 131.07994 338.4728 -453.10767 0 1427600 -453.10866 -453.10866 26.707262 36.45337 37.850506 5.8179088 -453.10866 0 1427700 -453.10878 -453.10878 -4.2722505 -4.6742376 -4.4882899 -3.654224 -453.10878 0 1427800 -453.10878 -453.10878 -0.20417273 -0.3575417 -0.35646417 0.10148767 -453.10878 0 1427900 -453.10878 -453.10878 -0.054041238 -0.14105327 -0.064115337 0.043044897 -453.10878 0 1428000 -453.10878 -453.10878 1.0995841 0.35756607 -1.4075585 4.3487447 -453.10878 0 1428100 -453.10878 -453.10878 0.15307168 0.15405859 0.11455921 0.19059724 -453.10878 0 1428200 -453.10878 -453.10878 0.019119329 5.6675524e-06 0.016905224 0.040447094 -453.10878 0 1428300 -453.10878 -453.10878 -0.036826326 0.01724382 -0.048940123 -0.078782674 -453.10878 0 1428380 -453.10878 -453.10878 -0.01592665 -0.035930824 -0.019747151 0.0078980259 -453.10878 0 Loop time of 1.50313 on 1 procs for 819 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 = -453.107674948 -453.108782511 -453.108782511 Force two-norm initial, final = 0.469633 5.25422e-05 Force max component initial, final = 0.359455 3.81602e-05 Final line search alpha, max atom move = 1 3.81602e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1529 | 1.1529 | 1.1529 | 0.0 | 76.70 Neigh | 0.18635 | 0.18635 | 0.18635 | 0.0 | 12.40 Comm | 0.03916 | 0.03916 | 0.03916 | 0.0 | 2.61 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.06 Other | | 0.1237 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 178 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428380 -453.07324 -453.07324 390.59255 569.51061 163.67859 438.58845 -453.07324 0 1428400 -453.07457 -453.07457 182.48355 217.49038 204.86882 125.09146 -453.07457 0 1428500 -453.07476 -453.07476 11.666921 17.389798 22.582863 -4.9718964 -453.07476 0 1428600 -453.07477 -453.07477 0.90377749 1.2469908 1.1757248 0.2886168 -453.07477 0 1428700 -453.07477 -453.07477 0.095089336 0.81474038 0.60308013 -1.1325525 -453.07477 0 1428800 -453.07477 -453.07477 -0.10909372 -0.053699242 -0.12359901 -0.14998292 -453.07477 0 1428900 -453.07477 -453.07477 -0.00096297411 0.00018150156 0.00068025269 -0.0037506766 -453.07477 0 1429000 -453.07477 -453.07477 -4.6979447e-06 -4.5310107e-06 -4.384749e-06 -5.1780745e-06 -453.07477 0 1429100 -453.07477 -453.07477 -5.9573309e-08 -5.0917075e-08 -1.2628078e-07 -1.5220691e-09 -453.07477 0 1429200 -453.07477 -453.07477 -3.5398016e-08 -5.7278815e-09 -1.7551503e-07 7.5048862e-08 -453.07477 0 1429232 -453.07477 -453.07477 5.5209892e-09 1.3555742e-08 -1.8186674e-09 4.825893e-09 -453.07477 0 Loop time of 1.51296 on 1 procs for 852 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.073242537 -453.074768303 -453.074768303 Force two-norm initial, final = 0.796764 1.58294e-11 Force max component initial, final = 0.604898 1.43965e-11 Final line search alpha, max atom move = 1 1.43965e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1808 | 1.1808 | 1.1808 | 0.0 | 78.04 Neigh | 0.16908 | 0.16908 | 0.16908 | 0.0 | 11.18 Comm | 0.05464 | 0.05464 | 0.05464 | 0.0 | 3.61 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.06 Other | | 0.1074 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 179 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429232 -453.04608 -453.04608 101.46142 29.447445 37.100091 237.83673 -453.04608 0 1429300 -453.04645 -453.04645 29.660365 18.281053 37.682724 33.017318 -453.04645 0 1429400 -453.04646 -453.04646 -10.740268 -15.244878 -21.051653 4.0757273 -453.04646 0 1429500 -453.04647 -453.04647 -0.30374057 -1.5413871 -1.6786283 2.3087937 -453.04647 0 1429600 -453.04647 -453.04647 0.0049992571 0.0019879547 0.011391359 0.0016184577 -453.04647 0 1429700 -453.04647 -453.04647 -0.091960387 -0.071431443 -0.10231079 -0.10213892 -453.04647 0 1429800 -453.04647 -453.04647 -0.0055026735 -0.026827405 -0.00097194259 0.011291327 -453.04647 0 1429804 -453.04647 -453.04647 -0.0068559606 -0.0012051152 -0.01083037 -0.0085323966 -453.04647 0 Loop time of 1.08302 on 1 procs for 572 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 = -453.046082009 -453.046468822 -453.046468822 Force two-norm initial, final = 0.268161 1.76025e-05 Force max component initial, final = 0.25267 1.15072e-05 Final line search alpha, max atom move = 1 1.15072e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77425 | 0.77425 | 0.77425 | 0.0 | 71.49 Neigh | 0.12109 | 0.12109 | 0.12109 | 0.0 | 11.18 Comm | 0.04764 | 0.04764 | 0.04764 | 0.0 | 4.40 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.06 Other | | 0.1393 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 146 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429804 -453.02865 -453.02865 332.5419 615.57076 52.756322 329.29861 -453.02865 0 1429900 -453.02944 -453.02944 8.8559893 9.4712473 10.813248 6.283473 -453.02944 0 1430000 -453.02945 -453.02945 -0.31027386 -1.8762655 -2.2813432 3.2267871 -453.02945 0 1430100 -453.02945 -453.02945 -1.6572379 -0.47599789 -0.4998039 -3.9959118 -453.02945 0 1430200 -453.02945 -453.02945 1.1700273 2.0974725 0.10529114 1.3073182 -453.02945 0 1430300 -453.02945 -453.02945 -0.017969377 -0.13881665 0.082580701 0.002327815 -453.02945 0 1430400 -453.02945 -453.02945 -0.10327115 -0.085406844 -0.10793065 -0.11647595 -453.02945 0 1430461 -453.02945 -453.02945 0.024111576 0.017868772 0.025456437 0.029009519 -453.02945 0 Loop time of 1.24667 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 = -453.028652599 -453.029448906 -453.029448906 Force two-norm initial, final = 0.749647 5.65882e-05 Force max component initial, final = 0.654003 3.08249e-05 Final line search alpha, max atom move = 1 3.08249e-05 Iterations, force evaluations = 657 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9654 | 0.9654 | 0.9654 | 0.0 | 77.44 Neigh | 0.15141 | 0.15141 | 0.15141 | 0.0 | 12.15 Comm | 0.046934 | 0.046934 | 0.046934 | 0.0 | 3.76 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.06 Other | | 0.08207 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 164 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430461 -453.01677 -453.01677 -65.749109 -210.56793 -24.987997 38.308599 -453.01677 0 1430500 -453.0168 -453.0168 8.6637789 15.255616 6.0111164 4.7246044 -453.0168 0 1430600 -453.01681 -453.01681 1.4092145 3.5224823 0.49788096 0.20728012 -453.01681 0 1430700 -453.01681 -453.01681 1.5745098 1.6516894 1.8643247 1.2075152 -453.01681 0 1430800 -453.01681 -453.01681 -0.11250281 -0.49190232 -0.27908429 0.43347817 -453.01681 0 1430900 -453.01681 -453.01681 -0.050895248 -0.086846756 0.10501324 -0.17085223 -453.01681 0 1431000 -453.01681 -453.01681 -0.067938595 -0.11912213 -0.047516779 -0.037176875 -453.01681 0 1431100 -453.01681 -453.01681 -0.093268746 -0.25230444 0.0012791021 -0.0287809 -453.01681 0 1431200 -453.01681 -453.01681 0.0079494231 0.01003609 0.0049731919 0.008838987 -453.01681 0 1431300 -453.01681 -453.01681 -0.002732053 -0.0038391364 -0.0025916665 -0.001765356 -453.01681 0 1431375 -453.01681 -453.01681 -3.7910562e-05 3.4723052e-05 -7.7886487e-05 -7.0568251e-05 -453.01681 0 Loop time of 1.54064 on 1 procs for 914 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 = -453.016772219 -453.016807182 -453.016807182 Force two-norm initial, final = 0.229406 1.53549e-07 Force max component initial, final = 0.223757 8.27586e-08 Final line search alpha, max atom move = 1 8.27586e-08 Iterations, force evaluations = 914 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3238 | 1.3238 | 1.3238 | 0.0 | 85.93 Neigh | 0.042129 | 0.042129 | 0.042129 | 0.0 | 2.73 Comm | 0.041494 | 0.041494 | 0.041494 | 0.0 | 2.69 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.06 Other | | 0.132 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 61 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431375 -453.00563 -453.00563 -191.84492 -423.08489 -71.22887 -81.220985 -453.00563 0 1431400 -453.00582 -453.00582 3.9439055 3.4502103 0.3576057 8.0239005 -453.00582 0 1431500 -453.00583 -453.00583 -1.9794723 -2.9953912 -3.4222023 0.47917664 -453.00583 0 1431600 -453.00583 -453.00583 0.51426683 0.69485371 1.221457 -0.37351023 -453.00583 0 1431700 -453.00583 -453.00583 0.30811424 0.14691729 0.65896538 0.11846005 -453.00583 0 1431800 -453.00583 -453.00583 0.0034849232 -0.0018924751 0.011645379 0.00070186588 -453.00583 0 1431900 -453.00583 -453.00583 0.0016039853 -0.0027908902 0.0080430937 -0.00044024765 -453.00583 0 1432000 -453.00583 -453.00583 0.00034506591 -0.0012151947 0.002802363 -0.0005519705 -453.00583 0 1432100 -453.00583 -453.00583 3.8910762e-05 0.00097239786 -0.00079379224 -6.1873335e-05 -453.00583 0 1432200 -453.00583 -453.00583 7.770141e-08 1.1754018e-08 4.6404388e-07 -2.4269367e-07 -453.00583 0 1432300 -453.00583 -453.00583 -1.4239495e-07 -3.2046674e-07 -7.1043474e-08 -3.5674631e-08 -453.00583 0 1432400 -453.00583 -453.00583 -2.2236926e-08 5.6217365e-08 -9.4743619e-08 -2.8184522e-08 -453.00583 0 1432465 -453.00583 -453.00583 5.8836597e-09 7.9181616e-09 4.0118291e-09 5.7209886e-09 -453.00583 0 Loop time of 1.81795 on 1 procs for 1090 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 = -453.005630311 -453.005830372 -453.005830372 Force two-norm initial, final = 0.466953 1.78062e-11 Force max component initial, final = 0.449571 8.41551e-12 Final line search alpha, max atom move = 1 8.41551e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5454 | 1.5454 | 1.5454 | 0.0 | 85.01 Neigh | 0.061205 | 0.061205 | 0.061205 | 0.0 | 3.37 Comm | 0.074652 | 0.074652 | 0.074652 | 0.0 | 4.11 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.06 Other | | 0.1353 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 74 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 : 1432465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432465 -453.00689 -453.00689 -148.07362 -276.38368 -87.578874 -80.258318 -453.00689 0 1432500 -453.00713 -453.00713 0.61290639 14.095874 17.048209 -29.305363 -453.00713 0 1432600 -453.00713 -453.00713 -9.6864567 -10.752954 -9.8046187 -8.5017976 -453.00713 0 1432700 -453.00714 -453.00714 -0.078934567 0.2435583 0.75781863 -1.2381806 -453.00714 0 1432800 -453.00714 -453.00714 -0.013873881 0.069046499 -0.010140046 -0.1005281 -453.00714 0 1432900 -453.00714 -453.00714 0.032992974 0.046981653 0.038511179 0.013486089 -453.00714 0 1432975 -453.00714 -453.00714 0.050009532 0.089645648 -0.012019016 0.072401964 -453.00714 0 Loop time of 0.900103 on 1 procs for 510 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 = -453.006887559 -453.007135835 -453.007135835 Force two-norm initial, final = 0.326818 0.000128739 Force max component initial, final = 0.293656 9.52574e-05 Final line search alpha, max atom move = 1 9.52574e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64656 | 0.64656 | 0.64656 | 0.0 | 71.83 Neigh | 0.059933 | 0.059933 | 0.059933 | 0.0 | 6.66 Comm | 0.015553 | 0.015553 | 0.015553 | 0.0 | 1.73 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.07 Other | | 0.1773 | | | 19.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 76 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432975 -453.01228 -453.01228 -184.9765 -341.34091 -136.73297 -76.855618 -453.01228 0 1433000 -453.01274 -453.01274 -10.207859 -8.0362767 -8.2262551 -14.361047 -453.01274 0 1433100 -453.01275 -453.01275 -6.9970006 -7.637654 -8.0127185 -5.3406292 -453.01275 0 1433200 -453.01276 -453.01276 -4.4056143 -7.3991644 -3.8612166 -1.9564619 -453.01276 0 1433300 -453.01276 -453.01276 1.9708641 1.4683717 1.7703699 2.6738507 -453.01276 0 1433400 -453.01276 -453.01276 0.22194036 0.30171163 0.12967966 0.23442979 -453.01276 0 1433500 -453.01276 -453.01276 -0.024693116 -0.0030000113 -0.029371875 -0.04170746 -453.01276 0 1433549 -453.01276 -453.01276 0.031221625 0.013147869 0.046838999 0.033678006 -453.01276 0 Loop time of 1.01509 on 1 procs for 574 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 = -453.01227505 -453.012757419 -453.012757419 Force two-norm initial, final = 0.410246 7.42243e-05 Force max component initial, final = 0.362644 4.97538e-05 Final line search alpha, max atom move = 1 4.97538e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77359 | 0.77359 | 0.77359 | 0.0 | 76.21 Neigh | 0.066865 | 0.066865 | 0.066865 | 0.0 | 6.59 Comm | 0.029899 | 0.029899 | 0.029899 | 0.0 | 2.95 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.06 Other | | 0.1439 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 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 : 1433549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433549 -453.03284 -453.03284 -117.08263 -293.40749 -134.02615 76.185734 -453.03284 0 1433600 -453.03342 -453.03342 8.1422373 16.854626 3.2889914 4.2830945 -453.03342 0 1433700 -453.03343 -453.03343 -4.462169 -5.974576 9.5313421 -16.943273 -453.03343 0 1433800 -453.03345 -453.03345 -3.1398121 -2.5882509 -3.9358933 -2.8952919 -453.03345 0 1433900 -453.03345 -453.03345 -0.40601831 -0.56577056 -0.34823889 -0.30404548 -453.03345 0 1434000 -453.03345 -453.03345 -0.032738746 -0.029408449 -0.047815608 -0.02099218 -453.03345 0 1434100 -453.03345 -453.03345 -0.27780545 -0.25086219 -0.40044154 -0.18211263 -453.03345 0 1434200 -453.03345 -453.03345 0.0098855805 0.010406127 0.0040680836 0.015182531 -453.03345 0 1434300 -453.03345 -453.03345 0.00066724139 0.00072805072 0.00059181734 0.00068185611 -453.03345 0 1434400 -453.03345 -453.03345 -1.849706e-05 -1.7773593e-05 -8.1025483e-05 4.3307896e-05 -453.03345 0 1434500 -453.03345 -453.03345 -3.4648183e-08 1.7405775e-07 4.277506e-08 -3.2077736e-07 -453.03345 0 1434600 -453.03345 -453.03345 3.0436349e-09 7.7515903e-09 3.0805015e-09 -1.7011873e-09 -453.03345 0 1434690 -453.03345 -453.03345 -1.4685005e-09 1.3333834e-09 2.3392523e-09 -8.0781373e-09 -453.03345 0 Loop time of 2.0562 on 1 procs for 1141 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 = -453.032838763 -453.033452914 -453.033452914 Force two-norm initial, final = 0.367872 1.00706e-11 Force max component initial, final = 0.311686 8.57944e-12 Final line search alpha, max atom move = 1 8.57944e-12 Iterations, force evaluations = 1141 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5955 | 1.5955 | 1.5955 | 0.0 | 77.59 Neigh | 0.19487 | 0.19487 | 0.19487 | 0.0 | 9.48 Comm | 0.08041 | 0.08041 | 0.08041 | 0.0 | 3.91 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.016962 | 0.016962 | 0.016962 | 0.0 | 0.82 Other | | 0.1682 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 214 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434690 -453.06121 -453.06121 -101.75811 -66.237606 -145.28669 -93.750031 -453.06121 0 1434700 -453.06176 -453.06176 -95.953703 -106.15221 -97.034323 -84.67458 -453.06176 0 1434800 -453.06185 -453.06185 -12.080633 -10.743212 -9.8568729 -15.641814 -453.06185 0 1434900 -453.06185 -453.06185 -1.6198821 -1.2914356 -1.6202953 -1.9479155 -453.06185 0 1435000 -453.06186 -453.06186 -4.6767572 -2.3814798 -5.4235504 -6.2252414 -453.06186 0 1435100 -453.06186 -453.06186 -4.8687605 -3.6975453 2.5810434 -13.48978 -453.06186 0 1435200 -453.06187 -453.06187 0.23301152 0.29219918 0.35460897 0.05222641 -453.06187 0 1435300 -453.06187 -453.06187 0.57675431 -0.39048783 2.5696429 -0.44889219 -453.06187 0 1435400 -453.06187 -453.06187 -0.34193118 0.057372401 -1.0832549 8.9006245e-05 -453.06187 0 1435500 -453.06187 -453.06187 0.0086716888 0.0091857015 0.0031558233 0.013673542 -453.06187 0 1435600 -453.06187 -453.06187 0.0035176318 0.0077814917 0.0019856292 0.00078577443 -453.06187 0 1435700 -453.06187 -453.06187 0.0022930204 0.0023063975 -0.0031488817 0.0077215455 -453.06187 0 1435800 -453.06187 -453.06187 -0.00021646903 4.6462517e-05 -3.6376992e-05 -0.00065949263 -453.06187 0 1435900 -453.06187 -453.06187 -1.5941229e-07 1.201924e-07 -3.7322441e-07 -2.2520487e-07 -453.06187 0 1436000 -453.06187 -453.06187 -2.5443774e-07 7.6359826e-08 -5.6663818e-07 -2.7303486e-07 -453.06187 0 1436100 -453.06187 -453.06187 -6.1806286e-09 3.743009e-10 -6.2379993e-09 -1.2678187e-08 -453.06187 0 1436126 -453.06187 -453.06187 -1.3536022e-10 1.4629565e-08 1.5459751e-08 -3.0495397e-08 -453.06187 0 Loop time of 2.56359 on 1 procs for 1436 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 = -453.061210415 -453.061866745 -453.061866745 Force two-norm initial, final = 0.223344 4.02011e-11 Force max component initial, final = 0.154329 3.23919e-11 Final line search alpha, max atom move = 1 3.23919e-11 Iterations, force evaluations = 1436 2872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0196 | 2.0196 | 2.0196 | 0.0 | 78.78 Neigh | 0.21826 | 0.21826 | 0.21826 | 0.0 | 8.51 Comm | 0.085743 | 0.085743 | 0.085743 | 0.0 | 3.34 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.001509 | 0.001509 | 0.001509 | 0.0 | 0.06 Other | | 0.2381 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 260 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436126 -453.08832 -453.08832 142.8366 135.10769 -98.740059 392.14216 -453.08832 0 1436200 -453.09018 -453.09018 9.7849769 -5.4289181 7.8380485 26.9458 -453.09018 0 1436300 -453.09037 -453.09037 -35.448108 -27.527211 -24.053388 -54.763724 -453.09037 0 1436400 -453.09041 -453.09041 -2.4693831 1.2098764 1.5121755 -10.130201 -453.09041 0 1436500 -453.09041 -453.09041 -2.2369796 -0.36589972 0.46500449 -6.8100434 -453.09041 0 1436600 -453.09042 -453.09042 2.159936 1.39432 1.0660666 4.0194215 -453.09042 0 1436700 -453.09042 -453.09042 0.054423775 -0.23944938 0.11399306 0.28872764 -453.09042 0 1436800 -453.09042 -453.09042 0.18386038 0.10248933 0.15006812 0.29902368 -453.09042 0 1436900 -453.09042 -453.09042 -0.32836179 -0.23182855 -0.20980909 -0.54344772 -453.09042 0 1437000 -453.09042 -453.09042 -0.15542971 -0.28750142 0.022790416 -0.20157813 -453.09042 0 1437031 -453.09042 -453.09042 0.01829429 -0.011157659 0.055707616 0.010332914 -453.09042 0 Loop time of 1.83345 on 1 procs for 905 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 = -453.088324821 -453.090418179 -453.090418179 Force two-norm initial, final = 0.470635 7.15787e-05 Force max component initial, final = 0.416522 5.91743e-05 Final line search alpha, max atom move = 1 5.91743e-05 Iterations, force evaluations = 905 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1873 | 1.1873 | 1.1873 | 0.0 | 64.76 Neigh | 0.33035 | 0.33035 | 0.33035 | 0.0 | 18.02 Comm | 0.079895 | 0.079895 | 0.079895 | 0.0 | 4.36 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.05 Other | | 0.2347 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 367 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437031 -453.11815 -453.11815 -446.21662 -164.10556 -222.2118 -952.33249 -453.11815 0 1437100 -453.12159 -453.12159 -17.076099 -15.640152 12.415672 -48.003818 -453.12159 0 1437200 -453.12188 -453.12188 -18.524844 -58.924567 -46.596388 49.946423 -453.12188 0 1437300 -453.12202 -453.12202 -6.3588438 -6.9045904 -6.9545661 -5.2173749 -453.12202 0 1437400 -453.12203 -453.12203 -2.3213324 0.59873846 1.1778506 -8.7405862 -453.12203 0 1437500 -453.12203 -453.12203 -6.29067 -6.3603994 -5.9665121 -6.5450987 -453.12203 0 1437600 -453.12203 -453.12203 12.789497 12.255565 13.571278 12.541647 -453.12203 0 1437700 -453.12203 -453.12203 1.6944167 2.5356247 0.045089786 2.5025356 -453.12203 0 1437800 -453.12203 -453.12203 0.077251666 0.082638972 0.027256657 0.12185937 -453.12203 0 1437900 -453.12203 -453.12203 -0.0069177195 -0.0026173171 -0.0029789538 -0.015156888 -453.12203 0 1438000 -453.12203 -453.12203 -0.018299123 -0.017129199 -0.020916362 -0.016851807 -453.12203 0 1438100 -453.12203 -453.12203 -0.0063182911 -0.0061746836 -0.0068074597 -0.0059727301 -453.12203 0 1438200 -453.12203 -453.12203 2.1972118e-05 1.9457547e-05 2.1681018e-05 2.4777789e-05 -453.12203 0 1438201 -453.12203 -453.12203 -3.0602251e-06 -2.1606965e-06 3.7332192e-07 -7.3933007e-06 -453.12203 0 Loop time of 2.3466 on 1 procs for 1170 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 = -453.118146611 -453.122034719 -453.122034719 Force two-norm initial, final = 1.06532 1.75649e-08 Force max component initial, final = 1.01151 7.8556e-09 Final line search alpha, max atom move = 1 7.8556e-09 Iterations, force evaluations = 1170 2347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5971 | 1.5971 | 1.5971 | 0.0 | 68.06 Neigh | 0.39526 | 0.39526 | 0.39526 | 0.0 | 16.84 Comm | 0.061654 | 0.061654 | 0.061654 | 0.0 | 2.63 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.013527 | 0.013527 | 0.013527 | 0.0 | 0.58 Other | | 0.2788 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 457 Dangerous builds = 355 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438201 -453.15131 -453.15131 -142.67498 80.691589 -163.13714 -345.57938 -453.15131 0 1438300 -453.15189 -453.15189 -21.316813 -22.753745 -22.572736 -18.623959 -453.15189 0 1438400 -453.15192 -453.15192 9.6911645 5.4447036 11.180048 12.448742 -453.15192 0 1438500 -453.15193 -453.15193 1.4393571 2.1142511 1.0536162 1.1502039 -453.15193 0 1438600 -453.15193 -453.15193 -0.52581589 -0.5515151 -0.28068254 -0.74525004 -453.15193 0 1438700 -453.15193 -453.15193 -1.2137769 -1.0548718 -1.281789 -1.3046701 -453.15193 0 1438800 -453.15193 -453.15193 -0.027784547 -0.039964033 -0.0017743346 -0.041615275 -453.15193 0 1438900 -453.15193 -453.15193 -0.012473142 -0.021624943 -0.0086599026 -0.0071345796 -453.15193 0 1439000 -453.15193 -453.15193 -3.5463166e-05 0.00017335982 -0.00073208366 0.00045233435 -453.15193 0 1439100 -453.15193 -453.15193 -1.6476016e-06 1.008582e-05 2.650611e-06 -1.7679236e-05 -453.15193 0 1439200 -453.15193 -453.15193 1.8061995e-07 3.4049794e-07 2.1291722e-07 -1.1555316e-08 -453.15193 0 1439300 -453.15193 -453.15193 2.9856994e-08 -1.3069286e-08 1.8269835e-07 -8.0058079e-08 -453.15193 0 1439338 -453.15193 -453.15193 -1.1683636e-08 -1.4890163e-08 -6.2048607e-09 -1.3955885e-08 -453.15193 0 Loop time of 1.95591 on 1 procs for 1137 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 = -453.151305451 -453.151926367 -453.151926367 Force two-norm initial, final = 0.422634 2.54805e-11 Force max component initial, final = 0.366944 1.58062e-11 Final line search alpha, max atom move = 1 1.58062e-11 Iterations, force evaluations = 1137 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5368 | 1.5368 | 1.5368 | 0.0 | 78.57 Neigh | 0.23879 | 0.23879 | 0.23879 | 0.0 | 12.21 Comm | 0.059522 | 0.059522 | 0.059522 | 0.0 | 3.04 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.06 Other | | 0.1194 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 224 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439338 -453.16912 -453.16912 169.08944 298.49661 -83.700622 292.47233 -453.16912 0 1439400 -453.16925 -453.16925 1.8237976 -4.1711948 -2.2115336 11.854121 -453.16925 0 1439500 -453.16926 -453.16926 0.91145205 1.882763 1.9314816 -1.0798885 -453.16926 0 1439600 -453.16926 -453.16926 0.86367514 1.1348444 1.2404889 0.21569206 -453.16926 0 1439700 -453.16926 -453.16926 -0.062933798 -0.094197794 -0.045095144 -0.049508456 -453.16926 0 1439800 -453.16926 -453.16926 -0.031707208 -0.036673779 -0.01815172 -0.040296125 -453.16926 0 1439888 -453.16926 -453.16926 -0.031652055 -0.064406172 0.020547279 -0.051097272 -453.16926 0 Loop time of 1.07028 on 1 procs for 550 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 = -453.169118378 -453.16926159 -453.16926159 Force two-norm initial, final = 0.454227 9.88467e-05 Force max component initial, final = 0.316923 6.83726e-05 Final line search alpha, max atom move = 1 6.83726e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82602 | 0.82602 | 0.82602 | 0.0 | 77.18 Neigh | 0.12117 | 0.12117 | 0.12117 | 0.0 | 11.32 Comm | 0.019843 | 0.019843 | 0.019843 | 0.0 | 1.85 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.06 Other | | 0.1025 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 130 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439888 -453.17023 -453.17023 297.46947 417.36396 -63.37104 538.41551 -453.17023 0 1439900 -453.17125 -453.17125 135.46996 -16.349036 393.32589 29.433032 -453.17125 0 1440000 -453.17373 -453.17373 8.4453386 22.298646 -27.56135 30.598719 -453.17373 0 1440100 -453.17384 -453.17384 -9.4907018 -8.1179727 -6.8842032 -13.469929 -453.17384 0 1440200 -453.17386 -453.17386 -1.7522289 -3.2704896 -3.2126826 1.2264856 -453.17386 0 1440300 -453.17387 -453.17387 0.44025779 -2.9374166 -5.9538209 10.212011 -453.17387 0 1440400 -453.17387 -453.17387 -0.91798142 -2.6754891 -3.8931048 3.8146496 -453.17387 0 1440500 -453.17388 -453.17388 0.16227878 -1.0239748 -1.9642126 3.4750237 -453.17388 0 1440600 -453.17388 -453.17388 0.49875033 0.2728326 0.090894249 1.1325241 -453.17388 0 1440700 -453.17388 -453.17388 -0.39064441 -0.52448479 0.19142731 -0.83887573 -453.17388 0 1440800 -453.17388 -453.17388 -0.060247673 -0.063094765 -0.069671233 -0.047977022 -453.17388 0 1440900 -453.17388 -453.17388 -0.031576037 -0.048271314 -0.017345222 -0.029111574 -453.17388 0 1440984 -453.17388 -453.17388 0.0066395528 0.0088272453 0.0061675621 0.004923851 -453.17388 0 Loop time of 2.20881 on 1 procs for 1096 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 = -453.17022853 -453.173878512 -453.173878512 Force two-norm initial, final = 0.730763 1.25921e-05 Force max component initial, final = 0.571684 9.37586e-06 Final line search alpha, max atom move = 1 9.37586e-06 Iterations, force evaluations = 1096 2199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5475 | 1.5475 | 1.5475 | 0.0 | 70.06 Neigh | 0.29853 | 0.29853 | 0.29853 | 0.0 | 13.52 Comm | 0.1075 | 0.1075 | 0.1075 | 0.0 | 4.87 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.05 Other | | 0.2539 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 449 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440984 -453.16094 -453.16094 -412.35911 -45.951967 -134.03636 -1057.089 -453.16094 0 1441000 -453.16286 -453.16286 -79.374034 -138.45327 -72.255873 -27.412959 -453.16286 0 1441100 -453.1641 -453.1641 9.758836 1.1202218 -0.22310177 28.379388 -453.1641 0 1441200 -453.16421 -453.16421 -23.588216 -24.538001 -22.696912 -23.529736 -453.16421 0 1441300 -453.16424 -453.16424 0.77445944 2.9305197 2.5433233 -3.1504647 -453.16424 0 1441400 -453.16426 -453.16426 8.8368553 9.1731522 10.831967 6.5054466 -453.16426 0 1441500 -453.16426 -453.16426 -0.41578603 -0.56367884 -1.5744195 0.89074026 -453.16426 0 1441600 -453.16426 -453.16426 2.5718034 -2.0248526 5.5907141 4.1495487 -453.16426 0 1441700 -453.16426 -453.16426 -1.9667438 -1.4207747 -1.1293655 -3.3500911 -453.16426 0 1441800 -453.16427 -453.16427 -0.014895939 -0.37580767 0.03756077 0.29355908 -453.16427 0 1441900 -453.16427 -453.16427 0.019634337 0.01668224 -0.018453646 0.060674417 -453.16427 0 1442000 -453.16427 -453.16427 0.013088084 0.0024867919 0.025867268 0.010910192 -453.16427 0 1442100 -453.16427 -453.16427 0.00020816107 0.00018182083 0.00020728203 0.00023538035 -453.16427 0 1442138 -453.16427 -453.16427 -1.4551224e-05 -1.0843565e-05 -1.9403639e-06 -3.0869744e-05 -453.16427 0 Loop time of 2.19979 on 1 procs for 1154 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 = -453.160936802 -453.164265963 -453.164265963 Force two-norm initial, final = 1.13863 8.11887e-08 Force max component initial, final = 1.12285 3.28074e-08 Final line search alpha, max atom move = 1 3.28074e-08 Iterations, force evaluations = 1154 2311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5523 | 1.5523 | 1.5523 | 0.0 | 70.57 Neigh | 0.35442 | 0.35442 | 0.35442 | 0.0 | 16.11 Comm | 0.066966 | 0.066966 | 0.066966 | 0.0 | 3.04 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.06 Other | | 0.2245 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 398 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442138 -453.13394 -453.13394 159.71771 282.48434 96.440103 100.22867 -453.13394 0 1442200 -453.13471 -453.13471 8.75192 5.0161331 2.8181675 18.42146 -453.13471 0 1442300 -453.13471 -453.13471 -0.41509498 -0.12538823 -0.32599339 -0.79390333 -453.13471 0 1442400 -453.13471 -453.13471 -0.011325477 -0.0045735777 0.020469575 -0.049872428 -453.13471 0 1442500 -453.13471 -453.13471 -0.014062211 -0.082948603 -0.063261047 0.10402302 -453.13471 0 1442600 -453.13471 -453.13471 -0.14456077 -0.047408003 -0.24389932 -0.14237497 -453.13471 0 1442700 -453.13471 -453.13471 -0.020333765 -0.038064756 -0.001754227 -0.021182313 -453.13471 0 1442800 -453.13471 -453.13471 -0.0003986941 -0.00061295832 -0.00021672044 -0.00036640355 -453.13471 0 1442900 -453.13471 -453.13471 2.5227519e-06 -5.167138e-05 2.5644929e-05 3.3594706e-05 -453.13471 0 1443000 -453.13471 -453.13471 -9.3577858e-07 -9.8621989e-07 -9.6676002e-07 -8.5435584e-07 -453.13471 0 1443034 -453.13471 -453.13471 6.078022e-07 6.2102752e-07 6.7577442e-07 5.2660466e-07 -453.13471 0 Loop time of 1.4523 on 1 procs for 896 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 = -453.133941034 -453.134709234 -453.134709234 Force two-norm initial, final = 0.358354 1.12472e-09 Force max component initial, final = 0.299973 7.17688e-10 Final line search alpha, max atom move = 1 7.17688e-10 Iterations, force evaluations = 896 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1256 | 1.1256 | 1.1256 | 0.0 | 77.51 Neigh | 0.046864 | 0.046864 | 0.046864 | 0.0 | 3.23 Comm | 0.11346 | 0.11346 | 0.11346 | 0.0 | 7.81 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.07 Other | | 0.1652 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 76 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 : 1443034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443034 -453.08626 -453.08626 397.06084 416.50623 279.833 494.8433 -453.08626 0 1443100 -453.0886 -453.0886 -161.67959 -220.29842 -142.8224 -121.91794 -453.0886 0 1443200 -453.08865 -453.08865 -3.4681629 -3.6104174 -2.675216 -4.1188554 -453.08865 0 1443300 -453.08867 -453.08867 0.036104429 0.22129729 0.31589214 -0.42887614 -453.08867 0 1443400 -453.08867 -453.08867 -0.63212155 -1.0138184 -0.1952192 -0.68732702 -453.08867 0 1443500 -453.08867 -453.08867 0.035914457 0.14216903 -0.042964485 0.0085388216 -453.08867 0 1443582 -453.08867 -453.08867 -0.0021381048 -0.0075778813 -0.0010898801 0.002253447 -453.08867 0 Loop time of 1.00978 on 1 procs for 548 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 = -453.086257555 -453.088667449 -453.088667449 Force two-norm initial, final = 0.776256 1.35457e-05 Force max component initial, final = 0.525526 8.04908e-06 Final line search alpha, max atom move = 1 8.04908e-06 Iterations, force evaluations = 548 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71609 | 0.71609 | 0.71609 | 0.0 | 70.92 Neigh | 0.16955 | 0.16955 | 0.16955 | 0.0 | 16.79 Comm | 0.048373 | 0.048373 | 0.048373 | 0.0 | 4.79 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.06 Other | | 0.07512 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 208 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443582 -453.02227 -453.02227 278.31969 93.238175 149.08427 592.63664 -453.02227 0 1443600 -453.02441 -453.02441 21.415837 -20.062957 -32.041052 116.35152 -453.02441 0 1443700 -453.02489 -453.02489 -2.7992228 8.0567138 -11.719309 -4.7350729 -453.02489 0 1443800 -453.02492 -453.02492 7.5474548 9.1072615 15.552307 -2.0172041 -453.02492 0 1443900 -453.02493 -453.02493 0.35959703 0.28296298 -0.23920934 1.0350374 -453.02493 0 1444000 -453.02493 -453.02493 -1.5199078 -0.55815054 -0.093954772 -3.9076181 -453.02493 0 1444100 -453.02493 -453.02493 -0.52927059 -0.89929732 -0.767412 0.078897546 -453.02493 0 1444200 -453.02493 -453.02493 0.17635686 0.11553996 0.23008683 0.18344378 -453.02493 0 1444300 -453.02493 -453.02493 0.069986982 -0.17761679 0.32369685 0.063880881 -453.02493 0 1444319 -453.02493 -453.02493 -0.11087189 -0.035097219 -0.21217915 -0.085339305 -453.02493 0 Loop time of 1.45446 on 1 procs for 737 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 = -453.022272692 -453.024926467 -453.024926467 Force two-norm initial, final = 0.689781 0.000247685 Force max component initial, final = 0.629521 0.000225414 Final line search alpha, max atom move = 1 0.000225414 Iterations, force evaluations = 737 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98077 | 0.98077 | 0.98077 | 0.0 | 67.43 Neigh | 0.2643 | 0.2643 | 0.2643 | 0.0 | 18.17 Comm | 0.076544 | 0.076544 | 0.076544 | 0.0 | 5.26 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.05 Other | | 0.1319 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 274 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444319 -452.94172 -452.94172 375.44316 95.993241 264.72414 765.6121 -452.94172 0 1444400 -452.9455 -452.9455 11.650823 18.583575 13.534406 2.834488 -452.9455 0 1444500 -452.94564 -452.94564 7.7897344 9.7722652 12.880866 0.71607209 -452.94564 0 1444600 -452.94564 -452.94564 0.68830649 0.83181587 2.0850205 -0.85191691 -452.94564 0 1444700 -452.94565 -452.94565 -1.4040438 -1.1518251 -1.0670849 -1.9932214 -452.94565 0 1444800 -452.94565 -452.94565 0.26755371 -0.032847794 0.48184305 0.35366588 -452.94565 0 1444900 -452.94565 -452.94565 0.021629836 0.015341351 0.056442817 -0.0068946616 -452.94565 0 1444902 -452.94565 -452.94565 0.017315806 0.060498281 -0.006746063 -0.0018048004 -452.94565 0 Loop time of 1.18832 on 1 procs for 583 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 = -452.941724526 -452.945645535 -452.945645535 Force two-norm initial, final = 0.901518 7.56312e-05 Force max component initial, final = 0.81339 6.43054e-05 Final line search alpha, max atom move = 1 6.43054e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81479 | 0.81479 | 0.81479 | 0.0 | 68.57 Neigh | 0.26913 | 0.26913 | 0.26913 | 0.0 | 22.65 Comm | 0.036437 | 0.036437 | 0.036437 | 0.0 | 3.07 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.05 Other | | 0.0672 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 274 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444902 -452.85516 -452.85516 481.59925 116.38726 423.39482 905.01566 -452.85516 0 1445000 -452.86038 -452.86038 42.77883 99.588896 11.957503 16.79009 -452.86038 0 1445100 -452.86048 -452.86048 -10.197312 -6.239433 -4.9544469 -19.398056 -452.86048 0 1445200 -452.86052 -452.86052 -2.0986973 -2.2362325 -2.107404 -1.9524554 -452.86052 0 1445300 -452.86052 -452.86052 -6.2608505 -8.5593723 -2.2787 -7.9444791 -452.86052 0 1445400 -452.86052 -452.86052 -0.098701062 0.18590378 -0.18878269 -0.29322428 -452.86052 0 1445500 -452.86052 -452.86052 0.1173417 0.26067088 0.10765859 -0.01630436 -452.86052 0 1445553 -452.86052 -452.86052 -0.04402252 -0.059232779 -0.039367127 -0.033467653 -452.86052 0 Loop time of 1.35631 on 1 procs for 651 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 = -452.855155355 -452.860520238 -452.860520238 Force two-norm initial, final = 1.10349 0.000133774 Force max component initial, final = 0.96171 6.29885e-05 Final line search alpha, max atom move = 1 6.29885e-05 Iterations, force evaluations = 651 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 75.22 Neigh | 0.18651 | 0.18651 | 0.18651 | 0.0 | 13.75 Comm | 0.054165 | 0.054165 | 0.054165 | 0.0 | 3.99 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.06 Other | | 0.09446 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 242 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445553 -452.77382 -452.77382 518.325 259.16457 297.9325 997.87794 -452.77382 0 1445600 -452.78005 -452.78005 -61.984761 -102.17288 -13.385485 -70.395919 -452.78005 0 1445700 -452.78074 -452.78074 7.2133504 10.477055 10.683409 0.47958752 -452.78074 0 1445800 -452.78079 -452.78079 1.5233368 0.24321815 4.2559573 0.070834997 -452.78079 0 1445900 -452.78083 -452.78083 -2.8310296 -3.8103382 3.7924665 -8.4752171 -452.78083 0 1446000 -452.78083 -452.78083 -6.3853325 -9.796641 2.2111392 -11.570496 -452.78083 0 1446100 -452.78083 -452.78083 1.9182822 1.756466 2.4064178 1.5919629 -452.78083 0 1446200 -452.78083 -452.78083 1.648242 1.6624764 1.3692805 1.912969 -452.78083 0 1446300 -452.78083 -452.78083 0.33388959 -0.26871232 0.54954072 0.72084036 -452.78083 0 1446400 -452.78083 -452.78083 0.74391951 0.44618306 0.91703029 0.86854518 -452.78083 0 1446500 -452.78083 -452.78083 -0.049692641 -0.077500669 -0.097319711 0.025742456 -452.78083 0 1446600 -452.78083 -452.78083 -0.07963126 -0.060107638 -0.074512829 -0.10427331 -452.78083 0 1446700 -452.78083 -452.78083 -0.0378357 -0.043765947 -0.057509861 -0.012231293 -452.78083 0 1446800 -452.78083 -452.78083 -0.0055171729 -0.00038015246 -0.0099723921 -0.0061989742 -452.78083 0 1446900 -452.78083 -452.78083 -0.0042476981 -0.010819475 -0.0050395825 0.0031159629 -452.78083 0 1447000 -452.78083 -452.78083 0.0078835069 0.010317518 0.0055057215 0.0078272816 -452.78083 0 1447100 -452.78083 -452.78083 6.5441593e-06 0.00021805742 -0.00012702138 -7.1403566e-05 -452.78083 0 1447105 -452.78083 -452.78083 -0.00010267447 -0.00011241762 -9.2974381e-05 -0.00010263141 -452.78083 0 Loop time of 2.70421 on 1 procs for 1552 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 = -452.773821721 -452.780832277 -452.780832277 Force two-norm initial, final = 1.17341 1.98439e-07 Force max component initial, final = 1.06075 1.19584e-07 Final line search alpha, max atom move = 1 1.19584e-07 Iterations, force evaluations = 1552 3104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1315 | 2.1315 | 2.1315 | 0.0 | 78.82 Neigh | 0.19828 | 0.19828 | 0.19828 | 0.0 | 7.33 Comm | 0.095318 | 0.095318 | 0.095318 | 0.0 | 3.52 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.06 Other | | 0.2771 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 272 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447105 -452.80713 -452.80713 -392.52935 -233.36749 -164.4064 -779.81416 -452.80713 0 1447200 -452.80975 -452.80975 -28.133406 -32.765539 -36.507544 -15.127133 -452.80975 0 1447300 -452.8099 -452.8099 -3.9800588 -3.057149 -2.5426762 -6.3403511 -452.8099 0 1447400 -452.80991 -452.80991 4.9343435 6.1706136 6.7893683 1.8430485 -452.80991 0 1447500 -452.80993 -452.80993 -10.950997 -0.4690972 -3.6664286 -28.717464 -452.80993 0 1447600 -452.80993 -452.80993 1.5761145 2.0745745 0.4015129 2.252256 -452.80993 0 1447700 -452.80993 -452.80993 -0.2963137 0.2180978 0.44035499 -1.5473939 -452.80993 0 1447800 -452.80994 -452.80994 -0.85403107 -0.87779538 -0.43870323 -1.2455946 -452.80994 0 1447900 -452.80994 -452.80994 0.79788898 -0.19357273 2.4286873 0.15855237 -452.80994 0 1448000 -452.80994 -452.80994 -0.22018173 -0.89705765 0.66821664 -0.43170417 -452.80994 0 1448100 -452.80994 -452.80994 -3.1175157 -3.2868262 -0.41694217 -5.6487787 -452.80994 0 1448200 -452.80994 -452.80994 -0.019806741 -0.016419096 -0.024112405 -0.018888721 -452.80994 0 1448300 -452.80994 -452.80994 -0.0012094466 -0.0012836459 -0.00097890006 -0.0013657937 -452.80994 0 1448400 -452.80994 -452.80994 -8.0233547e-05 -7.1607868e-05 -9.3814383e-05 -7.527839e-05 -452.80994 0 1448500 -452.80994 -452.80994 -7.6767534e-06 -7.6545515e-06 -6.2482869e-06 -9.1274217e-06 -452.80994 0 1448600 -452.80994 -452.80994 -5.5404379e-08 1.0003242e-07 -4.3970276e-07 1.734572e-07 -452.80994 0 1448667 -452.80994 -452.80994 -5.3288259e-08 -5.6565828e-08 -6.9294359e-08 -3.4004591e-08 -452.80994 0 Loop time of 2.9169 on 1 procs for 1562 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 = -452.807127917 -452.8099371 -452.8099371 Force two-norm initial, final = 0.892896 1.09117e-10 Force max component initial, final = 0.829315 7.36617e-11 Final line search alpha, max atom move = 1 7.36617e-11 Iterations, force evaluations = 1562 3132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2084 | 2.2084 | 2.2084 | 0.0 | 75.71 Neigh | 0.36083 | 0.36083 | 0.36083 | 0.0 | 12.37 Comm | 0.1067 | 0.1067 | 0.1067 | 0.0 | 3.66 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 0.06 Other | | 0.2389 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 404 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448667 -452.73183 -452.73183 643.16886 591.54945 282.11886 1055.8383 -452.73183 0 1448700 -452.73825 -452.73825 -47.569314 -48.032342 -93.280089 -1.3955118 -452.73825 0 1448800 -452.73882 -452.73882 -146.32918 -142.37546 -141.7227 -154.88937 -452.73882 0 1448900 -452.73906 -452.73906 0.89504785 -1.5018295 -3.1053253 7.2922984 -452.73906 0 1449000 -452.73909 -452.73909 -4.2312137 -1.8156591 -4.2828229 -6.5951592 -452.73909 0 1449100 -452.73911 -452.73911 -2.4682666 -11.615875 -8.9691163 13.180191 -452.73911 0 1449200 -452.73912 -452.73912 -0.41647746 -0.93399162 -2.331811 2.0163703 -452.73912 0 1449300 -452.73913 -452.73913 0.23557731 0.52542135 -2.2268429 2.4081535 -452.73913 0 1449400 -452.73913 -452.73913 6.5899565 14.15353 1.3549833 4.2613559 -452.73913 0 1449500 -452.73914 -452.73914 0.5705971 1.2986867 0.72328927 -0.31018469 -452.73914 0 1449600 -452.73914 -452.73914 0.29699739 0.53406064 0.3086794 0.048252119 -452.73914 0 1449700 -452.73914 -452.73914 1.7812156 1.9738049 1.4168361 1.9530056 -452.73914 0 1449800 -452.73915 -452.73915 2.1371265 0.88425501 3.7336402 1.7934843 -452.73915 0 1449900 -452.73915 -452.73915 0.016593493 -0.0029603092 0.032837672 0.019903115 -452.73915 0 1449965 -452.73915 -452.73915 -0.0029802843 0.0056192596 -0.0090271976 -0.0055329149 -452.73915 0 Loop time of 2.51369 on 1 procs for 1298 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 = -452.731833714 -452.739145286 -452.739145286 Force two-norm initial, final = 1.35066 1.28701e-05 Force max component initial, final = 1.12255 9.6037e-06 Final line search alpha, max atom move = 1 9.6037e-06 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8235 | 1.8235 | 1.8235 | 0.0 | 72.54 Neigh | 0.38946 | 0.38946 | 0.38946 | 0.0 | 15.49 Comm | 0.10425 | 0.10425 | 0.10425 | 0.0 | 4.15 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.06 Other | | 0.1948 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 464 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449965 -452.67878 -452.67878 54.440624 -74.658724 -104.49373 342.47433 -452.67878 0 1450000 -452.68073 -452.68073 -225.28369 -238.0037 -237.20183 -200.64554 -452.68073 0 1450100 -452.68145 -452.68145 -4.476823 0.53249918 2.512451 -16.475419 -452.68145 0 1450200 -452.68161 -452.68161 -0.14907166 10.881727 -0.51725506 -10.811687 -452.68161 0 1450300 -452.68163 -452.68163 10.111122 13.9696 12.151894 4.2118705 -452.68163 0 1450400 -452.68169 -452.68169 0.11373861 0.22312844 0.0076291093 0.11045828 -452.68169 0 1450500 -452.68169 -452.68169 -1.190106 -1.0380172 -0.98453066 -1.5477702 -452.68169 0 1450600 -452.68169 -452.68169 0.010307307 -0.022905972 0.14118267 -0.08735478 -452.68169 0 1450700 -452.68169 -452.68169 0.0011916759 0.00038944808 0.00049126545 0.0026943142 -452.68169 0 1450800 -452.68169 -452.68169 -9.1291052e-05 -5.3674015e-05 -0.00012112375 -9.9075393e-05 -452.68169 0 1450821 -452.68169 -452.68169 -6.8952457e-05 -5.5072913e-05 -8.0197879e-05 -7.1586578e-05 -452.68169 0 Loop time of 1.70556 on 1 procs for 856 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 = -452.678784554 -452.681689996 -452.681689996 Force two-norm initial, final = 0.417357 1.29005e-07 Force max component initial, final = 0.364281 8.53281e-08 Final line search alpha, max atom move = 1 8.53281e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2256 | 1.2256 | 1.2256 | 0.0 | 71.86 Neigh | 0.2772 | 0.2772 | 0.2772 | 0.0 | 16.25 Comm | 0.066267 | 0.066267 | 0.066267 | 0.0 | 3.89 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.05 Other | | 0.1354 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 380 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450821 -452.63243 -452.63243 -23.241034 -62.361323 -126.47999 119.11821 -452.63243 0 1450900 -452.63309 -452.63309 38.490431 29.376873 33.815934 52.278487 -452.63309 0 1451000 -452.6331 -452.6331 -0.87384492 0.8579617 5.8069431 -9.2864396 -452.6331 0 1451100 -452.63311 -452.63311 -0.21525358 -0.66298069 -0.76990695 0.78712689 -452.63311 0 1451200 -452.63312 -452.63312 10.53297 16.903086 8.3284838 6.3673393 -452.63312 0 1451300 -452.63312 -452.63312 -0.55193304 -0.4527409 -0.2225788 -0.98047943 -452.63312 0 1451400 -452.63312 -452.63312 -0.036177261 -0.03096795 -0.037933801 -0.039630031 -452.63312 0 1451500 -452.63312 -452.63312 -0.001054139 -0.00025483864 -0.00022906774 -0.0026785106 -452.63312 0 1451600 -452.63312 -452.63312 0.0001058829 0.00030708442 4.5505016e-05 -3.4940748e-05 -452.63312 0 1451700 -452.63312 -452.63312 1.755832e-05 -2.8433238e-06 4.2206086e-05 1.3312197e-05 -452.63312 0 1451800 -452.63312 -452.63312 1.9236194e-05 -2.6086911e-05 5.6992743e-05 2.6802749e-05 -452.63312 0 1451873 -452.63312 -452.63312 -3.3945124e-06 1.6007293e-06 -2.0736303e-06 -9.7106362e-06 -452.63312 0 Loop time of 1.88744 on 1 procs for 1052 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 = -452.632431236 -452.633120545 -452.633120545 Force two-norm initial, final = 0.224598 1.28352e-08 Force max component initial, final = 0.134555 1.03298e-08 Final line search alpha, max atom move = 1 1.03298e-08 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4261 | 1.4261 | 1.4261 | 0.0 | 75.56 Neigh | 0.18591 | 0.18591 | 0.18591 | 0.0 | 9.85 Comm | 0.089383 | 0.089383 | 0.089383 | 0.0 | 4.74 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.06 Other | | 0.1846 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 192 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451873 -452.59126 -452.59126 135.045 9.1736065 17.364813 378.59658 -452.59126 0 1451900 -452.59197 -452.59197 -16.394413 21.846015 -13.835541 -57.193714 -452.59197 0 1452000 -452.59205 -452.59205 0.67897677 2.5875577 -2.5841329 2.0335056 -452.59205 0 1452100 -452.59206 -452.59206 -0.074150209 -0.26269626 -0.34128951 0.38153515 -452.59206 0 1452200 -452.59206 -452.59206 -6.5947778 -6.4538776 -3.4660505 -9.8644052 -452.59206 0 1452270 -452.59206 -452.59206 0.031623308 0.028708074 0.018471993 0.047689856 -452.59206 0 Loop time of 0.769984 on 1 procs for 397 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 = -452.591261002 -452.592056056 -452.592056056 Force two-norm initial, final = 0.418145 0.000130163 Force max component initial, final = 0.402771 5.07296e-05 Final line search alpha, max atom move = 1 5.07296e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55821 | 0.55821 | 0.55821 | 0.0 | 72.50 Neigh | 0.13263 | 0.13263 | 0.13263 | 0.0 | 17.22 Comm | 0.014691 | 0.014691 | 0.014691 | 0.0 | 1.91 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.06 Other | | 0.06395 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 141 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452270 -452.55865 -452.55865 128.63866 58.282165 28.907993 298.72582 -452.55865 0 1452300 -452.5591 -452.5591 18.978221 15.377802 16.526939 25.029922 -452.5591 0 1452400 -452.55914 -452.55914 0.11687463 -0.042797848 -0.14896364 0.54238538 -452.55914 0 1452500 -452.55914 -452.55914 0.084279317 0.041787032 0.12565421 0.085396704 -452.55914 0 1452600 -452.55914 -452.55914 -0.017445788 -0.015084993 -0.017610475 -0.019641894 -452.55914 0 1452700 -452.55914 -452.55914 -0.084654936 -0.1219066 -0.059922604 -0.072135602 -452.55914 0 1452800 -452.55914 -452.55914 -0.003308325 -0.011666501 0.0033927728 -0.0016512468 -452.55914 0 1452900 -452.55914 -452.55914 -0.0012274184 -0.0006325724 -0.0017989556 -0.0012507271 -452.55914 0 1453000 -452.55914 -452.55914 6.4001235e-07 1.527643e-05 -1.6883174e-05 3.5267812e-06 -452.55914 0 1453100 -452.55914 -452.55914 -3.4009181e-08 2.3134893e-07 -5.2049335e-07 1.8711688e-07 -452.55914 0 1453200 -452.55914 -452.55914 9.905946e-09 5.2736948e-09 6.3691138e-09 1.8075029e-08 -452.55914 0 1453201 -452.55914 -452.55914 6.3464957e-10 2.3109183e-09 2.8047943e-09 -3.2117638e-09 -452.55914 0 Loop time of 1.66997 on 1 procs for 931 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 = -452.558650556 -452.559137086 -452.559137086 Force two-norm initial, final = 0.336553 1.07087e-11 Force max component initial, final = 0.317828 3.41695e-12 Final line search alpha, max atom move = 1 3.41695e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.372 | 1.372 | 1.372 | 0.0 | 82.16 Neigh | 0.099343 | 0.099343 | 0.099343 | 0.0 | 5.95 Comm | 0.072904 | 0.072904 | 0.072904 | 0.0 | 4.37 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.06 Other | | 0.1244 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 110 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 : 1453201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453201 -452.53657 -452.53657 203.32654 318.05815 23.26268 268.65879 -452.53657 0 1453300 -452.537 -452.537 1.5574266 3.3919702 2.8075998 -1.5272902 -452.537 0 1453400 -452.537 -452.537 -0.28807299 -0.2653555 -0.24111619 -0.35774728 -452.537 0 1453500 -452.537 -452.537 0.11353529 0.13237028 0.11786681 0.090368777 -452.537 0 1453600 -452.537 -452.537 0.01422127 0.041368046 0.0028842987 -0.001588536 -452.537 0 1453700 -452.537 -452.537 0.0059255153 0.016468769 0.0018422538 -0.00053447723 -452.537 0 1453800 -452.537 -452.537 0.0058545778 0.010408465 0.0034527936 0.0037024743 -452.537 0 1453900 -452.537 -452.537 8.5829855e-05 0.00017973308 -0.00019954517 0.00027730165 -452.537 0 1454000 -452.537 -452.537 7.3666231e-08 3.4185168e-07 -7.7249675e-08 -4.3603309e-08 -452.537 0 1454100 -452.537 -452.537 -4.0683487e-09 9.4718705e-09 -9.7965901e-09 -1.1880327e-08 -452.537 0 1454200 -452.537 -452.537 4.0710472e-09 -8.7053125e-10 6.649647e-10 1.2418708e-08 -452.537 0 1454205 -452.537 -452.537 -5.3861402e-09 -6.9506742e-09 -8.5228417e-09 -6.8490451e-10 -452.537 0 Loop time of 1.74166 on 1 procs for 1004 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.536567253 -452.537004464 -452.537004464 Force two-norm initial, final = 0.450429 1.21418e-11 Force max component initial, final = 0.338424 9.07103e-12 Final line search alpha, max atom move = 1 9.07103e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3902 | 1.3902 | 1.3902 | 0.0 | 79.82 Neigh | 0.12771 | 0.12771 | 0.12771 | 0.0 | 7.33 Comm | 0.045554 | 0.045554 | 0.045554 | 0.0 | 2.62 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.02 Modify | 0.016703 | 0.016703 | 0.016703 | 0.0 | 0.96 Other | | 0.1612 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 148 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454205 -452.5334 -452.5334 176.68783 353.74672 10.097359 166.21942 -452.5334 0 1454300 -452.53359 -452.53359 -5.930875 -4.8949294 -2.9444903 -9.9532052 -452.53359 0 1454400 -452.53359 -452.53359 -0.28752277 -0.074461473 0.14293101 -0.93103786 -452.53359 0 1454500 -452.53359 -452.53359 0.03590029 0.19345656 -0.048063448 -0.037692242 -452.53359 0 1454600 -452.53359 -452.53359 0.0042112971 0.0048465959 0.015525233 -0.007737938 -452.53359 0 1454700 -452.53359 -452.53359 0.0087836888 -0.0022558853 0.012917622 0.01568933 -452.53359 0 1454800 -452.53359 -452.53359 0.0049121449 0.0075188525 0.0051274235 0.0020901588 -452.53359 0 Loop time of 1.06767 on 1 procs for 595 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 = -452.533396258 -452.533590551 -452.533590551 Force two-norm initial, final = 0.418841 9.99156e-06 Force max component initial, final = 0.376443 8.00013e-06 Final line search alpha, max atom move = 1 8.00013e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84465 | 0.84465 | 0.84465 | 0.0 | 79.11 Neigh | 0.067357 | 0.067357 | 0.067357 | 0.0 | 6.31 Comm | 0.018001 | 0.018001 | 0.018001 | 0.0 | 1.69 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.06 Other | | 0.1369 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454800 -452.53575 -452.53575 -111.56204 -204.52563 -22.094513 -108.06597 -452.53575 0 1454900 -452.53584 -452.53584 -0.14251356 -0.087361647 2.4170465 -2.7572256 -452.53584 0 1455000 -452.53584 -452.53584 -0.60558525 -0.35278232 -2.0761901 0.61221662 -452.53584 0 1455100 -452.53585 -452.53585 0.17991771 0.095068574 0.16325367 0.2814309 -452.53585 0 1455200 -452.53585 -452.53585 -0.056886897 -0.043541546 -0.070306221 -0.056812924 -452.53585 0 1455300 -452.53585 -452.53585 -0.0023025291 -9.5062929e-05 -0.0013296468 -0.0054828776 -452.53585 0 1455400 -452.53585 -452.53585 -0.0015095328 0.0016740469 -0.0022598372 -0.0039428081 -452.53585 0 1455424 -452.53585 -452.53585 -0.0087485846 -0.011438663 -0.0015781842 -0.013228907 -452.53585 0 Loop time of 1.10573 on 1 procs for 624 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 = -452.53575329 -452.535845117 -452.535845117 Force two-norm initial, final = 0.249595 1.87557e-05 Force max component initial, final = 0.217668 1.40781e-05 Final line search alpha, max atom move = 1 1.40781e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87712 | 0.87712 | 0.87712 | 0.0 | 79.33 Neigh | 0.036283 | 0.036283 | 0.036283 | 0.0 | 3.28 Comm | 0.04266 | 0.04266 | 0.04266 | 0.0 | 3.86 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.06 Other | | 0.1488 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15530 ave 15530 max 15530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15530 Ave neighs/atom = 133.879 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 : 1455424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455424 -452.55587 -452.55587 -241.54252 -406.26299 -39.828215 -278.53636 -452.55587 0 1455500 -452.55634 -452.55634 0.055396057 -1.2206285 -1.5066331 2.8934498 -452.55634 0 1455600 -452.55636 -452.55636 -1.8764549 -6.1054466 -2.5451246 3.0212065 -452.55636 0 1455700 -452.55636 -452.55636 0.032425418 0.067279008 0.026934765 0.0030624827 -452.55636 0 1455800 -452.55636 -452.55636 -0.02278482 -0.0022423972 -0.080513011 0.014400946 -452.55636 0 1455900 -452.55636 -452.55636 -0.0015344838 -0.0043963349 -0.0025051624 0.0022980458 -452.55636 0 1456000 -452.55636 -452.55636 -0.0001587589 -0.00028765349 -0.00053760404 0.00034898084 -452.55636 0 1456100 -452.55636 -452.55636 -0.00032809928 -0.00035761313 -0.00019252116 -0.00043416356 -452.55636 0 1456200 -452.55636 -452.55636 -6.2215475e-06 -7.19258e-06 -9.9374065e-06 -1.5346561e-06 -452.55636 0 1456300 -452.55636 -452.55636 1.6800138e-08 1.8948121e-08 1.0401552e-08 2.1050742e-08 -452.55636 0 1456322 -452.55636 -452.55636 6.4119958e-08 2.1662008e-07 2.8241285e-08 -5.250149e-08 -452.55636 0 Loop time of 1.58499 on 1 procs for 898 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 = -452.555866407 -452.556356623 -452.556356623 Force two-norm initial, final = 0.532212 2.44033e-10 Force max component initial, final = 0.432341 2.30553e-10 Final line search alpha, max atom move = 1 2.30553e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2268 | 1.2268 | 1.2268 | 0.0 | 77.40 Neigh | 0.13371 | 0.13371 | 0.13371 | 0.0 | 8.44 Comm | 0.075432 | 0.075432 | 0.075432 | 0.0 | 4.76 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.06 Other | | 0.1479 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 136 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456322 -452.58792 -452.58792 -128.06846 -54.746058 -45.895579 -283.56374 -452.58792 0 1456400 -452.58836 -452.58836 12.636308 29.082549 6.1383525 2.6880218 -452.58836 0 1456500 -452.58837 -452.58837 -4.4878015 -12.391597 -8.2953595 7.2235522 -452.58837 0 1456600 -452.58837 -452.58837 -0.24985162 -0.64889459 0.17122303 -0.27188329 -452.58837 0 1456700 -452.58837 -452.58837 -0.18989262 -0.23969278 0.31626835 -0.64625343 -452.58837 0 1456800 -452.58837 -452.58837 -0.0014097359 -0.0013628547 0.0022224987 -0.0050888519 -452.58837 0 1456847 -452.58837 -452.58837 0.0034487206 0.004628559 0.0040055058 0.001712097 -452.58837 0 Loop time of 0.503017 on 1 procs for 525 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.587917563 -452.588367667 -452.588367667 Force two-norm initial, final = 0.321774 8.11433e-06 Force max component initial, final = 0.301726 4.92454e-06 Final line search alpha, max atom move = 1 4.92454e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38237 | 0.38237 | 0.38237 | 0.0 | 76.02 Neigh | 0.060192 | 0.060192 | 0.060192 | 0.0 | 11.97 Comm | 0.017144 | 0.017144 | 0.017144 | 0.0 | 3.41 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.10 Other | | 0.04272 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 144 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456847 -452.62769 -452.62769 -131.87899 4.5066216 -38.095051 -362.04856 -452.62769 0 1456900 -452.62838 -452.62838 10.847368 9.1971179 7.9248532 15.420133 -452.62838 0 1457000 -452.62842 -452.62842 -12.009654 -3.2845081 -1.0945732 -31.649881 -452.62842 0 1457100 -452.62843 -452.62843 0.26641366 0.15558716 -1.332749 1.9764028 -452.62843 0 1457200 -452.62843 -452.62843 0.075164166 -0.17878394 0.19623102 0.20804541 -452.62843 0 1457300 -452.62843 -452.62843 0.0034692376 -0.003177905 -0.009953597 0.023539215 -452.62843 0 1457400 -452.62843 -452.62843 -0.0013013511 0.0045171225 -0.005649229 -0.0027719468 -452.62843 0 1457500 -452.62843 -452.62843 -0.0025926664 -0.0031862026 -0.0028169143 -0.0017748823 -452.62843 0 1457600 -452.62843 -452.62843 -0.00040492805 -0.00054448827 -0.00021754081 -0.00045275506 -452.62843 0 1457634 -452.62843 -452.62843 -1.5375139e-07 -6.4784629e-06 4.967543e-06 1.0496657e-06 -452.62843 0 Loop time of 1.34701 on 1 procs for 787 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 = -452.627687107 -452.628430187 -452.628430187 Force two-norm initial, final = 0.40103 9.10674e-09 Force max component initial, final = 0.385207 6.89174e-09 Final line search alpha, max atom move = 1 6.89174e-09 Iterations, force evaluations = 787 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92762 | 0.92762 | 0.92762 | 0.0 | 68.86 Neigh | 0.22154 | 0.22154 | 0.22154 | 0.0 | 16.45 Comm | 0.063614 | 0.063614 | 0.063614 | 0.0 | 4.72 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.07 Other | | 0.1331 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 238 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457634 -452.67519 -452.67519 -113.68466 51.773916 23.590612 -416.4185 -452.67519 0 1457700 -452.67618 -452.67618 7.2888522 8.9302176 11.272235 1.6641043 -452.67618 0 1457800 -452.67622 -452.67622 0.64533043 -1.3787796 -1.6654254 4.9801963 -452.67622 0 1457900 -452.67623 -452.67623 -7.3094229 -7.9491001 -7.3660994 -6.6130691 -452.67623 0 1458000 -452.67623 -452.67623 0.89485692 -0.2910745 0.65327933 2.3223659 -452.67623 0 1458100 -452.67623 -452.67623 0.19520298 0.069240516 0.17569051 0.34067791 -452.67623 0 1458200 -452.67623 -452.67623 0.036973436 0.059947967 -0.0072373582 0.058209698 -452.67623 0 1458300 -452.67623 -452.67623 0.01542771 -0.0057332569 0.047320026 0.0046963607 -452.67623 0 1458317 -452.67623 -452.67623 -0.014195613 -0.0055458174 -0.030797679 -0.0062433414 -452.67623 0 Loop time of 1.23408 on 1 procs for 683 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 = -452.675192724 -452.676229214 -452.676229214 Force two-norm initial, final = 0.463086 4.07062e-05 Force max component initial, final = 0.443016 3.27599e-05 Final line search alpha, max atom move = 1 3.27599e-05 Iterations, force evaluations = 683 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86392 | 0.86392 | 0.86392 | 0.0 | 70.01 Neigh | 0.17401 | 0.17401 | 0.17401 | 0.0 | 14.10 Comm | 0.037695 | 0.037695 | 0.037695 | 0.0 | 3.05 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.06 Other | | 0.1576 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 242 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458317 -452.73143 -452.73143 -11.470351 162.58156 202.21231 -399.20492 -452.73143 0 1458400 -452.73244 -452.73244 -76.688575 -113.11379 -44.706701 -72.245233 -452.73244 0 1458500 -452.73247 -452.73247 -2.0354912 -6.2916302 -6.512318 6.6974746 -452.73247 0 1458600 -452.73247 -452.73247 -0.79051357 0.25309384 -1.2673713 -1.3572632 -452.73247 0 1458700 -452.73247 -452.73247 -0.35354532 0.12948936 -0.52597612 -0.66414921 -452.73247 0 1458800 -452.73247 -452.73247 -0.0015685925 -0.0014869986 -0.0036074428 0.00038866403 -452.73247 0 1458900 -452.73247 -452.73247 -0.00027977312 0.00079500958 -0.00084689359 -0.00078743535 -452.73247 0 1459000 -452.73247 -452.73247 -0.00010016488 -0.00011937532 -1.7735838e-05 -0.00016338349 -452.73247 0 1459100 -452.73247 -452.73247 -1.9374339e-08 -4.4465839e-08 -4.6468752e-08 3.2811574e-08 -452.73247 0 1459200 -452.73247 -452.73247 3.7882113e-08 4.9991068e-08 3.6902838e-08 2.6752432e-08 -452.73247 0 1459231 -452.73247 -452.73247 -2.3073482e-08 -8.1834026e-09 -2.4018043e-08 -3.7019001e-08 -452.73247 0 Loop time of 1.70916 on 1 procs for 914 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 = -452.73143126 -452.732472542 -452.732472542 Force two-norm initial, final = 0.520427 4.95266e-11 Force max component initial, final = 0.424665 3.93913e-11 Final line search alpha, max atom move = 1 3.93913e-11 Iterations, force evaluations = 914 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.327 | 1.327 | 1.327 | 0.0 | 77.64 Neigh | 0.16064 | 0.16064 | 0.16064 | 0.0 | 9.40 Comm | 0.061905 | 0.061905 | 0.061905 | 0.0 | 3.62 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.06 Other | | 0.1584 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 150 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459231 -452.79161 -452.79161 -416.75894 -335.86524 -254.43348 -659.97811 -452.79161 0 1459300 -452.7961 -452.7961 -4.1072762 -32.75259 -81.335804 101.76657 -452.7961 0 1459400 -452.79641 -452.79641 -14.055916 -97.414888 -6.0342592 61.281399 -452.79641 0 1459500 -452.79658 -452.79658 -1.4700177 -7.7356806 6.3044786 -2.9788512 -452.79658 0 1459600 -452.7966 -452.7966 0.54015158 -0.46808498 -0.56554972 2.6540894 -452.7966 0 1459700 -452.79661 -452.79661 5.1039858 2.8688728 2.1503171 10.292768 -452.79661 0 1459800 -452.79662 -452.79662 4.9815652 5.8443526 5.598944 3.501399 -452.79662 0 1459900 -452.79662 -452.79662 -0.35332962 -0.32924017 -0.46561168 -0.26513702 -452.79662 0 1460000 -452.79662 -452.79662 0.011865549 0.13180045 -0.041795338 -0.054408469 -452.79662 0 1460100 -452.79662 -452.79662 0.0023261088 -0.0030393006 -0.034308365 0.044325992 -452.79662 0 1460175 -452.79662 -452.79662 -0.00435494 -0.0011461695 0.013114222 -0.025032872 -452.79662 0 Loop time of 2.08468 on 1 procs for 944 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 = -452.791609531 -452.796619381 -452.796619381 Force two-norm initial, final = 0.860449 3.15185e-05 Force max component initial, final = 0.70205 2.66335e-05 Final line search alpha, max atom move = 1 2.66335e-05 Iterations, force evaluations = 944 1895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3288 | 1.3288 | 1.3288 | 0.0 | 63.74 Neigh | 0.50043 | 0.50043 | 0.50043 | 0.0 | 24.00 Comm | 0.097167 | 0.097167 | 0.097167 | 0.0 | 4.66 Output | 0.012426 | 0.012426 | 0.012426 | 0.0 | 0.60 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.05 Other | | 0.1447 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 483 Dangerous builds = 366 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460175 -452.88104 -452.88104 -596.60373 -352.77758 -204.69931 -1232.3343 -452.88104 0 1460200 -452.88646 -452.88646 615.16389 627.53145 601.76021 616.19999 -452.88646 0 1460300 -452.88826 -452.88826 36.711785 45.087441 46.167212 18.880701 -452.88826 0 1460400 -452.88847 -452.88847 -29.129079 -24.986903 -37.433615 -24.966718 -452.88847 0 1460500 -452.88848 -452.88848 0.12194303 -0.31894537 -0.36386406 1.0486385 -452.88848 0 1460600 -452.88849 -452.88849 -0.02138056 -0.39222223 0.13046894 0.19761162 -452.88849 0 1460700 -452.88849 -452.88849 1.7726757 2.4690592 1.7980227 1.0509451 -452.88849 0 1460800 -452.88849 -452.88849 0.077800795 0.18458182 -0.00086918115 0.049689743 -452.88849 0 1460900 -452.88849 -452.88849 0.055788763 0.12410906 -0.049087726 0.092344953 -452.88849 0 1460919 -452.88849 -452.88849 -0.011193084 -0.0073913563 -0.010458974 -0.015728923 -452.88849 0 Loop time of 1.10906 on 1 procs for 744 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 = -452.881041109 -452.888489442 -452.888489442 Force two-norm initial, final = 1.40664 2.23434e-05 Force max component initial, final = 1.31034 1.67305e-05 Final line search alpha, max atom move = 1 1.67305e-05 Iterations, force evaluations = 744 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72722 | 0.72722 | 0.72722 | 0.0 | 65.57 Neigh | 0.22577 | 0.22577 | 0.22577 | 0.0 | 20.36 Comm | 0.046091 | 0.046091 | 0.046091 | 0.0 | 4.16 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.07 Other | | 0.1091 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 372 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460919 -452.9807 -452.9807 -306.56954 -49.306473 -109.41509 -760.98706 -452.9807 0 1461000 -452.98427 -452.98427 14.886696 18.353307 18.618122 7.6886575 -452.98427 0 1461100 -452.98436 -452.98436 9.0740177 9.4118882 10.322408 7.4877572 -452.98436 0 1461200 -452.98437 -452.98437 -12.623792 -12.035643 -14.031785 -11.803949 -452.98437 0 1461300 -452.98437 -452.98437 -2.5137991 -0.91750125 -3.5051105 -3.1187854 -452.98437 0 1461400 -452.98437 -452.98437 2.4589953 1.9249601 -1.4223984 6.8744243 -452.98437 0 1461500 -452.98437 -452.98437 8.4771852 9.1818608 2.0681615 14.181533 -452.98437 0 1461600 -452.98437 -452.98437 0.50736257 1.1719574 -0.028160391 0.37829075 -452.98437 0 1461700 -452.98437 -452.98437 -0.065807164 -0.021746785 -0.12540322 -0.050271484 -452.98437 0 1461771 -452.98437 -452.98437 0.066400148 0.093710338 0.0268826 0.078607506 -452.98437 0 Loop time of 1.12404 on 1 procs for 852 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 = -452.980697149 -452.984374677 -452.984374677 Force two-norm initial, final = 0.849148 0.000133291 Force max component initial, final = 0.808845 9.95702e-05 Final line search alpha, max atom move = 1 9.95702e-05 Iterations, force evaluations = 852 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77297 | 0.77297 | 0.77297 | 0.0 | 68.77 Neigh | 0.23942 | 0.23942 | 0.23942 | 0.0 | 21.30 Comm | 0.034931 | 0.034931 | 0.034931 | 0.0 | 3.11 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.08 Other | | 0.07564 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 393 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461771 -453.07149 -453.07149 -356.75652 -12.85441 -437.52186 -619.89329 -453.07149 0 1461800 -453.07487 -453.07487 -3.497187 29.038588 12.355298 -51.885447 -453.07487 0 1461900 -453.0752 -453.0752 -1.6055888 -19.817631 -5.4183177 20.419182 -453.0752 0 1462000 -453.07523 -453.07523 7.1345138 9.1214608 9.4848339 2.7972467 -453.07523 0 1462100 -453.07523 -453.07523 0.23915217 -0.64960225 -0.035040511 1.4020993 -453.07523 0 1462200 -453.07523 -453.07523 -0.02990264 0.08811468 -0.0030178594 -0.17480474 -453.07523 0 1462300 -453.07523 -453.07523 -0.089044714 -0.21798924 0.023671595 -0.072816497 -453.07523 0 1462376 -453.07523 -453.07523 -0.017913761 -0.013688092 -0.017695142 -0.022358048 -453.07523 0 Loop time of 0.848298 on 1 procs for 605 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 = -453.071486643 -453.07523105 -453.07523105 Force two-norm initial, final = 0.838591 4.94834e-05 Force max component initial, final = 0.658764 2.37625e-05 Final line search alpha, max atom move = 1 2.37625e-05 Iterations, force evaluations = 605 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61352 | 0.61352 | 0.61352 | 0.0 | 72.32 Neigh | 0.10469 | 0.10469 | 0.10469 | 0.0 | 12.34 Comm | 0.057838 | 0.057838 | 0.057838 | 0.0 | 6.82 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.08 Other | | 0.07143 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 198 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462376 -453.15432 -453.15432 -140.56032 83.940344 -262.24552 -243.37579 -453.15432 0 1462400 -453.15608 -453.15608 -16.480276 -6.3113665 -11.014901 -32.114561 -453.15608 0 1462500 -453.1562 -453.1562 -10.826956 -6.3216906 -6.6192032 -19.539975 -453.1562 0 1462600 -453.1562 -453.1562 10.157692 7.2629807 18.768679 4.4414177 -453.1562 0 1462700 -453.15621 -453.15621 -11.875896 -3.179477 -18.384734 -14.063476 -453.15621 0 1462800 -453.15621 -453.15621 2.225248 0.53477107 2.4843506 3.6566224 -453.15621 0 1462900 -453.15621 -453.15621 0.14407158 0.17098205 0.16976893 0.091463754 -453.15621 0 1463000 -453.15621 -453.15621 -0.01409266 -0.028917822 -0.035539233 0.022179074 -453.15621 0 1463100 -453.15621 -453.15621 -0.0026958754 -0.0017703015 -0.0016942424 -0.0046230824 -453.15621 0 1463200 -453.15621 -453.15621 -2.3117367e-06 4.4544188e-06 -6.8437157e-06 -4.5459131e-06 -453.15621 0 1463300 -453.15621 -453.15621 -2.3195721e-07 1.3693708e-06 -1.132853e-06 -9.323894e-07 -453.15621 0 1463400 -453.15621 -453.15621 -3.5971345e-08 -5.7627495e-08 3.7249569e-08 -8.7536109e-08 -453.15621 0 1463467 -453.15621 -453.15621 2.2721955e-09 3.6120941e-09 -1.5837325e-09 4.7882251e-09 -453.15621 0 Loop time of 2.13284 on 1 procs for 1091 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 = -453.154315013 -453.156212072 -453.156212072 Force two-norm initial, final = 0.430048 8.80882e-12 Force max component initial, final = 0.278621 5.08759e-12 Final line search alpha, max atom move = 1 5.08759e-12 Iterations, force evaluations = 1091 2197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5527 | 1.5527 | 1.5527 | 0.0 | 72.80 Neigh | 0.24235 | 0.24235 | 0.24235 | 0.0 | 11.36 Comm | 0.081513 | 0.081513 | 0.081513 | 0.0 | 3.82 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0051758 | 0.0051758 | 0.0051758 | 0.0 | 0.24 Other | | 0.2509 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 234 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463467 -453.22151 -453.22151 -39.117526 86.080273 -132.23717 -71.19568 -453.22151 0 1463500 -453.22247 -453.22247 4.0668592 1.0400782 -0.41092174 11.571421 -453.22247 0 1463600 -453.22248 -453.22248 -2.2537394 -2.7431327 -1.8717779 -2.1463077 -453.22248 0 1463700 -453.22248 -453.22248 4.5308246 6.3196962 7.5633783 -0.29060074 -453.22248 0 1463800 -453.22248 -453.22248 -1.2436952 -2.9897019 -1.4967411 0.75535746 -453.22248 0 1463900 -453.22248 -453.22248 0.4370265 0.24545237 0.57840948 0.48721766 -453.22248 0 1464000 -453.22248 -453.22248 0.01282105 0.13067655 -0.032137631 -0.060075766 -453.22248 0 1464100 -453.22248 -453.22248 0.020561391 -0.011951884 0.062793711 0.010842347 -453.22248 0 1464120 -453.22248 -453.22248 0.0032606278 0.0035125778 0.0031254925 0.003143813 -453.22248 0 Loop time of 0.984622 on 1 procs for 653 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 = -453.221510146 -453.222479673 -453.222479673 Force two-norm initial, final = 0.229647 7.50773e-06 Force max component initial, final = 0.140477 3.73079e-06 Final line search alpha, max atom move = 1 3.73079e-06 Iterations, force evaluations = 653 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73277 | 0.73277 | 0.73277 | 0.0 | 74.42 Neigh | 0.09663 | 0.09663 | 0.09663 | 0.0 | 9.81 Comm | 0.053727 | 0.053727 | 0.053727 | 0.0 | 5.46 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.08 Other | | 0.1006 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 118 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 : 1464120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464120 -453.27307 -453.27307 -451.4616 -447.82049 -284.04038 -622.52393 -453.27307 0 1464200 -453.27513 -453.27513 2.010938 -3.3738987 -7.0991689 16.505882 -453.27513 0 1464300 -453.27519 -453.27519 -2.4510385 15.26967 -30.381276 7.7584903 -453.27519 0 1464400 -453.27521 -453.27521 -1.5138585 0.24840744 0.82740982 -5.6173929 -453.27521 0 1464500 -453.27522 -453.27522 1.796687 1.6253829 3.8712894 -0.1066113 -453.27522 0 1464600 -453.27522 -453.27522 -0.79309393 -0.22200008 0.085951131 -2.2432328 -453.27522 0 1464700 -453.27522 -453.27522 -0.0056116076 -0.0039982634 0.042610512 -0.055447071 -453.27522 0 1464800 -453.27522 -453.27522 -0.16532845 -0.055619151 -0.28654107 -0.15382511 -453.27522 0 1464900 -453.27522 -453.27522 -0.021827291 -0.023957653 -0.031109807 -0.010414412 -453.27522 0 1465000 -453.27522 -453.27522 -0.00049452328 -0.00034852957 -0.00038600027 -0.00074904 -453.27522 0 1465100 -453.27522 -453.27522 -0.00043857595 -0.000763745 -0.00012840929 -0.00042357354 -453.27522 0 1465132 -453.27522 -453.27522 -0.00023524268 -0.00022339612 -0.00026326779 -0.00021906413 -453.27522 0 Loop time of 1.523 on 1 procs for 1012 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 = -453.273065004 -453.275219124 -453.275219124 Force two-norm initial, final = 0.885558 4.79568e-07 Force max component initial, final = 0.661291 2.79588e-07 Final line search alpha, max atom move = 1 2.79588e-07 Iterations, force evaluations = 1012 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99449 | 0.99449 | 0.99449 | 0.0 | 65.30 Neigh | 0.31235 | 0.31235 | 0.31235 | 0.0 | 20.51 Comm | 0.040316 | 0.040316 | 0.040316 | 0.0 | 2.65 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.08 Other | | 0.1744 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 311 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465132 -453.30404 -453.30404 -209.54362 -254.84218 -33.44863 -340.34006 -453.30404 0 1465200 -453.30462 -453.30462 11.738308 -16.286693 52.72377 -1.2221532 -453.30462 0 1465300 -453.30464 -453.30464 11.235169 12.022185 16.919179 4.7641424 -453.30464 0 1465400 -453.30465 -453.30465 0.71977065 1.0894067 1.098159 -0.028253753 -453.30465 0 1465500 -453.30465 -453.30465 -0.23954369 0.37612784 -0.54553275 -0.54922617 -453.30465 0 1465600 -453.30465 -453.30465 0.11767105 -0.21412994 -0.1131726 0.6803157 -453.30465 0 1465700 -453.30465 -453.30465 -0.034874742 0.080297873 -0.038992297 -0.1459298 -453.30465 0 1465800 -453.30465 -453.30465 -0.010672149 -0.02496978 -0.0025914722 -0.0044551943 -453.30465 0 1465900 -453.30465 -453.30465 0.00093246194 0.0041709564 -0.0017187167 0.00034514619 -453.30465 0 1466000 -453.30465 -453.30465 -0.00015075859 -0.0002464198 -4.4989268e-05 -0.0001608667 -453.30465 0 1466100 -453.30465 -453.30465 -5.9114564e-06 -4.6307225e-05 -3.7450983e-05 6.6023839e-05 -453.30465 0 1466200 -453.30465 -453.30465 1.099887e-07 2.7667224e-06 3.9327185e-06 -6.3694748e-06 -453.30465 0 1466300 -453.30465 -453.30465 -1.3116042e-08 -3.2983419e-08 -4.3095541e-08 3.6730835e-08 -453.30465 0 1466323 -453.30465 -453.30465 6.637331e-09 -9.2335963e-08 -2.9753049e-07 4.0977845e-07 -453.30465 0 Loop time of 1.81825 on 1 procs for 1191 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 = -453.304037569 -453.304647274 -453.304647274 Force two-norm initial, final = 0.461842 5.52601e-10 Force max component initial, final = 0.361452 4.35217e-10 Final line search alpha, max atom move = 1 4.35217e-10 Iterations, force evaluations = 1191 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4339 | 1.4339 | 1.4339 | 0.0 | 78.86 Neigh | 0.10552 | 0.10552 | 0.10552 | 0.0 | 5.80 Comm | 0.08506 | 0.08506 | 0.08506 | 0.0 | 4.68 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 0.08 Other | | 0.192 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 198 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466323 -453.30848 -453.30848 -101.51647 -218.74557 58.630683 -144.43452 -453.30848 0 1466400 -453.30857 -453.30857 -1.440075 0.73843341 -1.6227914 -3.4358671 -453.30857 0 1466500 -453.30857 -453.30857 -0.29480817 -0.93271344 -0.20731461 0.25560356 -453.30857 0 1466600 -453.30857 -453.30857 1.1527157 0.93897832 0.81418567 1.7049831 -453.30857 0 1466700 -453.30857 -453.30857 0.00051780826 0.0057241744 0.066826681 -0.070997431 -453.30857 0 1466751 -453.30857 -453.30857 0.093281878 0.047408581 0.13200219 0.10043486 -453.30857 0 Loop time of 0.625488 on 1 procs for 428 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 = -453.308482904 -453.30857339 -453.30857339 Force two-norm initial, final = 0.286785 0.000221934 Force max component initial, final = 0.232291 0.00014015 Final line search alpha, max atom move = 1 0.00014015 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52594 | 0.52594 | 0.52594 | 0.0 | 84.09 Neigh | 0.039318 | 0.039318 | 0.039318 | 0.0 | 6.29 Comm | 0.015407 | 0.015407 | 0.015407 | 0.0 | 2.46 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.08 Other | | 0.04424 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466751 -453.28803 -453.28803 4.0971246 -184.03279 117.57825 78.745913 -453.28803 0 1466800 -453.28815 -453.28815 10.298987 13.150589 19.542639 -1.7962675 -453.28815 0 1466900 -453.28815 -453.28815 0.53744817 13.754261 3.2748346 -15.416751 -453.28815 0 1467000 -453.28815 -453.28815 1.1696896 1.0318598 1.5081988 0.96901023 -453.28815 0 1467100 -453.28815 -453.28815 0.065563307 0.41517644 -0.045356632 -0.17312988 -453.28815 0 1467200 -453.28815 -453.28815 0.037256609 0.030282708 0.037771881 0.043715238 -453.28815 0 1467300 -453.28815 -453.28815 0.0041218323 0.0087429268 -0.00015818421 0.0037807542 -453.28815 0 1467400 -453.28815 -453.28815 0.0081805813 0.0012037486 0.014316466 0.0090215292 -453.28815 0 1467500 -453.28815 -453.28815 -1.7217192e-06 -3.0143448e-07 -0.00028503392 0.0002801702 -453.28815 0 1467600 -453.28815 -453.28815 2.4357895e-09 -1.1900789e-08 3.6370064e-09 1.5571151e-08 -453.28815 0 1467633 -453.28815 -453.28815 -4.9117489e-08 -5.6468044e-08 -4.8629213e-08 -4.2255208e-08 -453.28815 0 Loop time of 1.67706 on 1 procs for 882 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 = -453.288032487 -453.288154364 -453.288154364 Force two-norm initial, final = 0.249082 9.51267e-11 Force max component initial, final = 0.195421 5.99762e-11 Final line search alpha, max atom move = 1 5.99762e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2668 | 1.2668 | 1.2668 | 0.0 | 75.54 Neigh | 0.093609 | 0.093609 | 0.093609 | 0.0 | 5.58 Comm | 0.059513 | 0.059513 | 0.059513 | 0.0 | 3.55 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.06 Other | | 0.2559 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 91 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 : 1467633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467633 -453.25071 -453.25071 39.257326 -144.43245 124.36773 137.8367 -453.25071 0 1467700 -453.25164 -453.25164 3.2528913 5.5234157 -7.3165142 11.551772 -453.25164 0 1467800 -453.25168 -453.25168 -8.3291005 -9.8159888 -9.6162638 -5.5550489 -453.25168 0 1467900 -453.2517 -453.2517 4.6845846 5.2060471 3.5805325 5.2671742 -453.2517 0 1468000 -453.25171 -453.25171 -28.095206 -22.287734 -21.536901 -40.460982 -453.25171 0 1468100 -453.25172 -453.25172 -7.8937443 -3.4798518 -2.3380276 -17.863354 -453.25172 0 1468200 -453.25173 -453.25173 6.6749921 20.631994 0.61590838 -1.2229261 -453.25173 0 1468300 -453.25175 -453.25175 -1.3391032 -0.7542704 -0.73530614 -2.5277332 -453.25175 0 1468400 -453.25175 -453.25175 -0.24277767 -0.26127836 -0.29266565 -0.17438898 -453.25175 0 1468500 -453.25175 -453.25175 -0.098000792 -0.081349606 -0.12825622 -0.084396553 -453.25175 0 1468600 -453.25175 -453.25175 -0.18460863 -0.17225931 -0.23881667 -0.1427499 -453.25175 0 1468700 -453.25175 -453.25175 0.0079761435 0.15229544 0.10031827 -0.22868528 -453.25175 0 1468800 -453.25175 -453.25175 0.0021705433 -0.15743655 0.037425125 0.12652305 -453.25175 0 1468847 -453.25175 -453.25175 -0.01818376 -0.06580523 0.010643228 0.0006107208 -453.25175 0 Loop time of 1.94634 on 1 procs for 1214 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 = -453.250711544 -453.251752466 -453.251752466 Force two-norm initial, final = 0.265026 7.23539e-05 Force max component initial, final = 0.153373 6.98935e-05 Final line search alpha, max atom move = 1 6.98935e-05 Iterations, force evaluations = 1214 2451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2433 | 1.2433 | 1.2433 | 0.0 | 63.88 Neigh | 0.38156 | 0.38156 | 0.38156 | 0.0 | 19.60 Comm | 0.12406 | 0.12406 | 0.12406 | 0.0 | 6.37 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.08 Other | | 0.1957 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 538 Dangerous builds = 411 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468847 -453.2034 -453.2034 -17.953514 -109.72051 63.938937 -8.078967 -453.2034 0 1468900 -453.2038 -453.2038 -10.970064 -10.165208 -11.579386 -11.165598 -453.2038 0 1469000 -453.20381 -453.20381 7.4970894 12.232657 4.8568109 5.4018004 -453.20381 0 1469100 -453.20381 -453.20381 1.9160691 0.37507084 3.6745029 1.6986335 -453.20381 0 1469200 -453.20381 -453.20381 -0.1532713 0.53191565 1.0664617 -2.0581913 -453.20381 0 1469300 -453.20381 -453.20381 0.14995412 0.28268516 0.01771451 0.1494627 -453.20381 0 1469400 -453.20381 -453.20381 0.010547342 0.017188312 0.0046573826 0.0097963304 -453.20381 0 1469500 -453.20381 -453.20381 0.0051951558 -0.004327736 0.013117291 0.0067959126 -453.20381 0 1469600 -453.20381 -453.20381 0.0052490107 0.0087567445 0.0013354332 0.0056548544 -453.20381 0 1469700 -453.20381 -453.20381 2.0860764e-05 2.5851845e-05 2.8363001e-05 8.3674463e-06 -453.20381 0 1469800 -453.20381 -453.20381 -5.3644798e-06 -5.8658031e-06 -5.6857158e-06 -4.5419203e-06 -453.20381 0 1469900 -453.20381 -453.20381 1.9474928e-08 -6.1209866e-08 1.1070906e-07 8.9255911e-09 -453.20381 0 1470000 -453.20381 -453.20381 -5.0232982e-09 9.876327e-08 -1.0095758e-08 -1.0373741e-07 -453.20381 0 1470100 -453.20381 -453.20381 -6.5059111e-09 -4.386433e-09 -9.5577538e-09 -5.5735464e-09 -453.20381 0 1470131 -453.20381 -453.20381 -1.9887527e-09 -1.0271745e-09 -2.564955e-09 -2.3741287e-09 -453.20381 0 Loop time of 1.58423 on 1 procs for 1284 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 = -453.20339962 -453.203809124 -453.203809124 Force two-norm initial, final = 0.164434 4.31696e-12 Force max component initial, final = 0.116515 2.72356e-12 Final line search alpha, max atom move = 1 2.72356e-12 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2559 | 1.2559 | 1.2559 | 0.0 | 79.27 Neigh | 0.0849 | 0.0849 | 0.0849 | 0.0 | 5.36 Comm | 0.068445 | 0.068445 | 0.068445 | 0.0 | 4.32 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.10 Other | | 0.1732 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470131 -453.15094 -453.15094 65.733523 -36.907247 86.538969 147.56885 -453.15094 0 1470200 -453.15165 -453.15165 37.580046 36.30688 35.609681 40.823576 -453.15165 0 1470300 -453.15167 -453.15167 -1.9875724 -2.547484 -2.3813343 -1.0338989 -453.15167 0 1470400 -453.15167 -453.15167 0.47868773 0.51294041 0.64216237 0.2809604 -453.15167 0 1470500 -453.15167 -453.15167 -0.013203548 0.04525703 -0.13658869 0.051721018 -453.15167 0 1470600 -453.15167 -453.15167 -0.12470074 -0.31033755 -0.021962488 -0.041802185 -453.15167 0 1470700 -453.15167 -453.15167 -0.0087588844 -0.0020964346 -0.019489115 -0.004691104 -453.15167 0 1470752 -453.15167 -453.15167 -0.036512216 -0.074247348 0.0091170364 -0.044406336 -453.15167 0 Loop time of 0.884079 on 1 procs for 621 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 = -453.15094464 -453.151668631 -453.151668631 Force two-norm initial, final = 0.220431 9.40298e-05 Force max component initial, final = 0.156707 7.88552e-05 Final line search alpha, max atom move = 1 7.88552e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66353 | 0.66353 | 0.66353 | 0.0 | 75.05 Neigh | 0.10365 | 0.10365 | 0.10365 | 0.0 | 11.72 Comm | 0.038148 | 0.038148 | 0.038148 | 0.0 | 4.31 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.08 Other | | 0.07789 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470752 -453.09796 -453.09796 165.54906 57.534152 116.87764 322.23537 -453.09796 0 1470800 -453.09897 -453.09897 23.836835 22.537245 52.803073 -3.8298143 -453.09897 0 1470900 -453.099 -453.099 5.9184735 6.9639013 7.6554292 3.1360901 -453.099 0 1471000 -453.09901 -453.09901 -8.4016467 -12.208957 -12.735316 -0.26066688 -453.09901 0 1471100 -453.09901 -453.09901 -0.16298753 -0.36925669 -1.5712079 1.451502 -453.09901 0 1471200 -453.09901 -453.09901 0.024693313 -0.046054993 0.20138912 -0.081254185 -453.09901 0 1471300 -453.09901 -453.09901 -0.14881054 -0.064553749 -0.1766732 -0.20520466 -453.09901 0 1471400 -453.09901 -453.09901 0.11055687 0.13234038 0.16655311 0.032777128 -453.09901 0 1471500 -453.09901 -453.09901 0.0099830898 -0.012984553 0.035414548 0.0075192753 -453.09901 0 1471589 -453.09901 -453.09901 -0.0015918259 -0.0023560414 -0.0004686868 -0.0019507496 -453.09901 0 Loop time of 1.39445 on 1 procs for 837 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.097960044 -453.09901398 -453.09901398 Force two-norm initial, final = 0.392891 4.05802e-06 Force max component initial, final = 0.342206 2.50243e-06 Final line search alpha, max atom move = 1 2.50243e-06 Iterations, force evaluations = 837 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98847 | 0.98847 | 0.98847 | 0.0 | 70.89 Neigh | 0.23443 | 0.23443 | 0.23443 | 0.0 | 16.81 Comm | 0.06076 | 0.06076 | 0.06076 | 0.0 | 4.36 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.07 Other | | 0.1096 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 254 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471589 -453.05042 -453.05042 318.5063 350.05274 157.41141 448.05473 -453.05042 0 1471600 -453.05158 -453.05158 -153.13001 -92.968526 -267.42013 -99.001363 -453.05158 0 1471700 -453.0519 -453.0519 -3.3963896 -1.3144758 -0.7237308 -8.1509621 -453.0519 0 1471800 -453.05194 -453.05194 -10.078565 -14.729332 -15.973299 0.46693679 -453.05194 0 1471900 -453.05195 -453.05195 7.1767716 8.4333436 8.8273925 4.2695785 -453.05195 0 1472000 -453.05195 -453.05195 0.212083 -0.38765835 -0.73633711 1.7602445 -453.05195 0 1472100 -453.05195 -453.05195 -2.0807779 -3.4713498 -2.4040289 -0.36695517 -453.05195 0 1472200 -453.05195 -453.05195 -0.14365571 -0.31110523 -0.18394086 0.064078959 -453.05195 0 1472300 -453.05195 -453.05195 0.060615753 0.04492488 0.044828761 0.092093619 -453.05195 0 1472400 -453.05195 -453.05195 -0.0002011269 -0.003021259 -0.00034860959 0.0027664879 -453.05195 0 1472425 -453.05195 -453.05195 -0.00015078966 -0.00010766195 0.00097255866 -0.0013172657 -453.05195 0 Loop time of 1.53839 on 1 procs for 836 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 = -453.050419004 -453.051953177 -453.051953177 Force two-norm initial, final = 0.645004 2.6444e-06 Force max component initial, final = 0.475871 1.39907e-06 Final line search alpha, max atom move = 1 1.39907e-06 Iterations, force evaluations = 836 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0606 | 1.0606 | 1.0606 | 0.0 | 68.94 Neigh | 0.31298 | 0.31298 | 0.31298 | 0.0 | 20.34 Comm | 0.052218 | 0.052218 | 0.052218 | 0.0 | 3.39 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.07 Other | | 0.1114 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 354 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472425 -453.01742 -453.01742 254.22925 253.64406 115.05098 393.99272 -453.01742 0 1472500 -453.01838 -453.01838 -7.7593368 2.1402932 -33.593944 8.1756403 -453.01838 0 1472600 -453.01841 -453.01841 -2.0931164 0.60140141 0.80208064 -7.6828312 -453.01841 0 1472700 -453.01842 -453.01842 -1.9777349 1.6639987 -6.6005364 -0.99666703 -453.01842 0 1472800 -453.01842 -453.01842 0.14655533 -0.13308415 0.37584154 0.1969086 -453.01842 0 1472900 -453.01842 -453.01842 -0.0067718085 0.033770537 0.0024569472 -0.05654291 -453.01842 0 1472947 -453.01842 -453.01842 0.016983953 0.0085655979 0.026484414 0.015901848 -453.01842 0 Loop time of 1.04561 on 1 procs for 522 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 = -453.017419543 -453.018415459 -453.018415459 Force two-norm initial, final = 0.526979 3.42483e-05 Force max component initial, final = 0.418531 2.81412e-05 Final line search alpha, max atom move = 1 2.81412e-05 Iterations, force evaluations = 522 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.799 | 0.799 | 0.799 | 0.0 | 76.42 Neigh | 0.12424 | 0.12424 | 0.12424 | 0.0 | 11.88 Comm | 0.052276 | 0.052276 | 0.052276 | 0.0 | 5.00 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.06 Other | | 0.06935 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 161 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 : 1472947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472947 -452.98823 -452.98823 177.39027 166.33741 57.023216 308.81019 -452.98823 0 1473000 -452.98875 -452.98875 5.4616785 9.6186039 5.0524705 1.7139609 -452.98875 0 1473100 -452.98878 -452.98878 0.40787426 0.59281435 0.92529585 -0.29448742 -452.98878 0 1473200 -452.98878 -452.98878 0.4854878 0.50703888 0.55716339 0.39226113 -452.98878 0 1473300 -452.98878 -452.98878 0.077201747 0.27418129 -0.048058611 0.0054825626 -452.98878 0 1473400 -452.98878 -452.98878 -0.19865151 -0.15788379 -0.4131947 -0.024876055 -452.98878 0 1473500 -452.98878 -452.98878 -0.021946519 -0.019548603 -0.014520881 -0.031770073 -452.98878 0 1473600 -452.98878 -452.98878 -0.099944028 -0.090758289 -0.13098993 -0.078083861 -452.98878 0 1473700 -452.98878 -452.98878 -0.00083649377 -0.000443411 -0.005881117 0.0038150467 -452.98878 0 1473800 -452.98878 -452.98878 0.0012677964 0.0026398269 0.00085714546 0.00030641674 -452.98878 0 1473900 -452.98878 -452.98878 0.00036629057 0.0022931813 7.190904e-05 -0.0012662186 -452.98878 0 1474000 -452.98878 -452.98878 0.00011400263 0.00013263282 0.00012576778 8.3607295e-05 -452.98878 0 1474100 -452.98878 -452.98878 3.6647771e-06 3.3290935e-06 4.0194113e-06 3.6458264e-06 -452.98878 0 1474200 -452.98878 -452.98878 -3.8526943e-09 -7.1209928e-10 3.1327276e-09 -1.3978711e-08 -452.98878 0 1474242 -452.98878 -452.98878 1.4680657e-08 7.8413389e-09 1.4838664e-08 2.1361969e-08 -452.98878 0 Loop time of 2.2081 on 1 procs for 1295 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 = -452.988233757 -452.988777522 -452.988777522 Force two-norm initial, final = 0.387489 3.01058e-11 Force max component initial, final = 0.328088 2.26946e-11 Final line search alpha, max atom move = 1 2.26946e-11 Iterations, force evaluations = 1295 2597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7218 | 1.7218 | 1.7218 | 0.0 | 77.98 Neigh | 0.084247 | 0.084247 | 0.084247 | 0.0 | 3.82 Comm | 0.10247 | 0.10247 | 0.10247 | 0.0 | 4.64 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.07 Other | | 0.2977 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 108 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 : 1474242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474242 -452.97051 -452.97051 340.29929 617.06664 51.37119 352.46004 -452.97051 0 1474300 -452.97125 -452.97125 -5.9320888 -1.8704048 -0.93163339 -14.994228 -452.97125 0 1474400 -452.97131 -452.97131 0.92630892 -3.0629452 -6.9776927 12.819565 -452.97131 0 1474500 -452.97131 -452.97131 -1.0967689 0.14342332 -3.1393729 -0.29435716 -452.97131 0 1474600 -452.97131 -452.97131 0.053916211 -0.062531559 0.2589676 -0.034687409 -452.97131 0 1474700 -452.97131 -452.97131 -0.066501776 -0.15509716 -0.058585371 0.014177202 -452.97131 0 1474800 -452.97131 -452.97131 0.0071229465 -0.0063319722 0.01972566 0.0079751518 -452.97131 0 1474900 -452.97131 -452.97131 -0.0006018379 -0.0035130192 0.00041917305 0.0012883325 -452.97131 0 1475000 -452.97131 -452.97131 0.0050499682 0.005024692 0.0046415075 0.0054837051 -452.97131 0 1475100 -452.97131 -452.97131 -5.3809954e-06 -9.9384209e-06 7.3804527e-07 -6.9426105e-06 -452.97131 0 1475105 -452.97131 -452.97131 -7.7355663e-07 -9.3144148e-06 9.7203105e-06 -2.7265657e-06 -452.97131 0 Loop time of 1.28997 on 1 procs for 863 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 = -452.970507137 -452.971309235 -452.971309235 Force two-norm initial, final = 0.762875 1.48773e-08 Force max component initial, final = 0.655654 1.03333e-08 Final line search alpha, max atom move = 1 1.03333e-08 Iterations, force evaluations = 863 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96588 | 0.96588 | 0.96588 | 0.0 | 74.88 Neigh | 0.0779 | 0.0779 | 0.0779 | 0.0 | 6.04 Comm | 0.042305 | 0.042305 | 0.042305 | 0.0 | 3.28 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.013276 | 0.013276 | 0.013276 | 0.0 | 1.03 Other | | 0.1904 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 169 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475105 -452.95963 -452.95963 42.026528 11.06252 -6.7954289 121.81249 -452.95963 0 1475200 -452.95971 -452.95971 -8.7287149 -6.9273081 -7.0831206 -12.175716 -452.95971 0 1475300 -452.95971 -452.95971 1.3411877 1.5802736 1.4374213 1.0058682 -452.95971 0 1475400 -452.95971 -452.95971 1.3205045 1.0759976 1.3057424 1.5797735 -452.95971 0 1475500 -452.95971 -452.95971 -1.0509813 -2.1125774 0.73213917 -1.7725057 -452.95971 0 1475600 -452.95971 -452.95971 0.032494245 0.030452164 0.031076689 0.035953883 -452.95971 0 1475700 -452.95971 -452.95971 0.0018670278 0.0025832333 0.00083043793 0.0021874122 -452.95971 0 1475800 -452.95971 -452.95971 0.00015552147 -0.00058621308 0.00096260356 9.0173945e-05 -452.95971 0 1475900 -452.95971 -452.95971 8.1332649e-07 4.8267527e-07 1.47553e-06 4.8177421e-07 -452.95971 0 1476000 -452.95971 -452.95971 -3.1793249e-08 -1.8468406e-07 1.2555287e-07 -3.6248549e-08 -452.95971 0 1476100 -452.95971 -452.95971 -9.311258e-12 8.0621639e-09 -5.9019662e-09 -2.1881315e-09 -452.95971 0 1476200 -452.95971 -452.95971 4.1575645e-10 -6.7656724e-09 -1.8475294e-09 9.8604712e-09 -452.95971 0 1476300 -452.95971 -452.95971 2.0883785e-09 1.5337398e-10 2.6027831e-09 3.5089783e-09 -452.95971 0 1476342 -452.95971 -452.95971 -1.9758236e-10 1.744798e-09 -1.015519e-09 -1.3220262e-09 -452.95971 0 Loop time of 2.1808 on 1 procs for 1237 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 = -452.959626944 -452.959711999 -452.959711999 Force two-norm initial, final = 0.133517 3.1294e-12 Force max component initial, final = 0.129455 1.85436e-12 Final line search alpha, max atom move = 1 1.85436e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7507 | 1.7507 | 1.7507 | 0.0 | 80.28 Neigh | 0.13436 | 0.13436 | 0.13436 | 0.0 | 6.16 Comm | 0.041209 | 0.041209 | 0.041209 | 0.0 | 1.89 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.07 Other | | 0.2528 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 152 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476342 -452.95164 -452.95164 -249.02937 -608.62998 -58.517499 -79.940638 -452.95164 0 1476400 -452.952 -452.952 1.4363746 3.8358131 4.3499016 -3.8765909 -452.952 0 1476500 -452.952 -452.952 0.32584614 0.1748929 0.13665844 0.66598708 -452.952 0 1476600 -452.952 -452.952 -1.6189451 -1.2756998 -1.8139081 -1.7672274 -452.952 0 1476700 -452.952 -452.952 0.014597428 0.099028669 -0.087975003 0.032738617 -452.952 0 1476800 -452.952 -452.952 0.0085211474 0.0023541128 -0.0026415011 0.02585083 -452.952 0 1476900 -452.952 -452.952 0.0021193582 0.0025767439 -0.0047234378 0.0085047686 -452.952 0 1476903 -452.952 -452.952 -0.0016893963 -0.0025066714 0.0003094572 -0.0028709747 -452.952 0 Loop time of 0.720338 on 1 procs for 561 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 = -452.951644847 -452.95200407 -452.95200407 Force two-norm initial, final = 0.658811 4.80752e-06 Force max component initial, final = 0.646825 3.05041e-06 Final line search alpha, max atom move = 1 3.05041e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61228 | 0.61228 | 0.61228 | 0.0 | 85.00 Neigh | 0.033096 | 0.033096 | 0.033096 | 0.0 | 4.59 Comm | 0.01838 | 0.01838 | 0.01838 | 0.0 | 2.55 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.09 Other | | 0.05579 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476903 -452.95748 -452.95748 -81.612994 -216.49767 -53.127585 24.786269 -452.95748 0 1477000 -452.95768 -452.95768 4.0475089 3.7225501 3.612411 4.8075657 -452.95768 0 1477100 -452.95768 -452.95768 1.7447088 0.57931364 0.40048116 4.2543316 -452.95768 0 1477200 -452.95769 -452.95769 -0.24951394 -0.098346458 -0.72759066 0.077395288 -452.95769 0 1477300 -452.95769 -452.95769 -0.031254874 -0.04186139 -0.046250497 -0.0056527347 -452.95769 0 1477400 -452.95769 -452.95769 -0.028387146 -0.014228263 -0.039578261 -0.031354913 -452.95769 0 1477500 -452.95769 -452.95769 -0.035054273 -0.03347681 -0.014427981 -0.057258027 -452.95769 0 1477600 -452.95769 -452.95769 -0.025533823 -0.0067652343 -0.017856745 -0.051979489 -452.95769 0 1477700 -452.95769 -452.95769 -0.0013259507 -0.014444373 0.0079755641 0.0024909567 -452.95769 0 1477730 -452.95769 -452.95769 -0.00014478305 -8.502523e-05 -0.00030632012 -4.3003787e-05 -452.95769 0 Loop time of 0.791061 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.95748456 -452.957686909 -452.957686909 Force two-norm initial, final = 0.246391 5.82668e-07 Force max component initial, final = 0.230054 3.25475e-07 Final line search alpha, max atom move = 1 3.25475e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6415 | 0.6415 | 0.6415 | 0.0 | 81.09 Neigh | 0.03679 | 0.03679 | 0.03679 | 0.0 | 4.65 Comm | 0.026927 | 0.026927 | 0.026927 | 0.0 | 3.40 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.13 Other | | 0.08463 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 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 : 1477730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477730 -452.96803 -452.96803 25.229769 -65.210819 -48.667937 189.56806 -452.96803 0 1477800 -452.96841 -452.96841 8.9084143 10.058361 11.588274 5.0786078 -452.96841 0 1477900 -452.96843 -452.96843 -16.538824 -11.780864 -21.216925 -16.618684 -452.96843 0 1478000 -452.96846 -452.96846 -2.8344906 -4.3916936 -4.8357163 0.72393791 -452.96846 0 1478100 -452.96846 -452.96846 2.4392129 -0.19100756 -0.45611853 7.9647649 -452.96846 0 1478200 -452.96846 -452.96846 -0.49891604 1.4782965 0.87569526 -3.8507399 -452.96846 0 1478300 -452.96847 -452.96847 -5.2220707 1.6341715 -10.087641 -7.2127427 -452.96847 0 1478400 -452.96847 -452.96847 -0.89235723 -0.44801674 -2.950135 0.72108011 -452.96847 0 1478500 -452.96847 -452.96847 -0.64272059 -1.3198629 0.42472782 -1.0330267 -452.96847 0 1478600 -452.96847 -452.96847 -0.0043364298 -0.0056353264 -0.0057262338 -0.0016477292 -452.96847 0 1478684 -452.96847 -452.96847 0.00040784867 9.2798365e-05 -0.00027050379 0.0014012514 -452.96847 0 Loop time of 1.53478 on 1 procs for 954 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 = -452.968033563 -452.968466713 -452.968466713 Force two-norm initial, final = 0.230988 2.16436e-06 Force max component initial, final = 0.201429 1.48865e-06 Final line search alpha, max atom move = 1 1.48865e-06 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0946 | 1.0946 | 1.0946 | 0.0 | 71.32 Neigh | 0.15449 | 0.15449 | 0.15449 | 0.0 | 10.07 Comm | 0.065013 | 0.065013 | 0.065013 | 0.0 | 4.24 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.08 Other | | 0.2194 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 242 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478684 -452.99328 -452.99328 -350.87495 -526.77836 -195.81905 -330.02745 -452.99328 0 1478700 -452.99462 -452.99462 42.458515 63.554995 36.857225 26.963325 -452.99462 0 1478800 -452.99478 -452.99478 13.287164 39.432346 23.964562 -23.535417 -452.99478 0 1478900 -452.99481 -452.99481 -4.3645426 -11.915131 13.8704 -15.048897 -452.99481 0 1479000 -452.99482 -452.99482 0.39502887 0.23666522 -3.6087822 4.5572036 -452.99482 0 1479100 -452.99483 -452.99483 1.9671875 2.0177456 2.1393092 1.7445077 -452.99483 0 1479200 -452.99484 -452.99484 -0.19657211 -0.48081674 -0.79352474 0.68462515 -452.99484 0 1479300 -452.99485 -452.99485 0.4146603 0.46606817 0.21989991 0.55801281 -452.99485 0 1479400 -452.99485 -452.99485 0.014805908 0.0041308157 0.028160922 0.012125986 -452.99485 0 1479500 -452.99485 -452.99485 0.016701208 0.018235437 0.013571861 0.018296324 -452.99485 0 1479600 -452.99485 -452.99485 -0.00079952309 -0.00063681344 -0.0036606211 0.0018988652 -452.99485 0 1479700 -452.99485 -452.99485 0.00025230929 0.0002960384 0.0010618311 -0.00060094162 -452.99485 0 1479800 -452.99485 -452.99485 7.7559302e-06 -6.8809116e-05 0.00012559295 -3.3516042e-05 -452.99485 0 1479900 -452.99485 -452.99485 -1.2052323e-06 -1.5533784e-06 -2.9736515e-07 -1.7649534e-06 -452.99485 0 1480000 -452.99485 -452.99485 2.3189167e-08 -1.1130036e-08 8.3803301e-08 -3.105765e-09 -452.99485 0 1480050 -452.99485 -452.99485 -7.1663197e-08 -3.041992e-08 -4.4204223e-08 -1.4036545e-07 -452.99485 0 Loop time of 1.69848 on 1 procs for 1366 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 = -452.993277709 -452.994845539 -452.994845539 Force two-norm initial, final = 0.707934 1.59927e-10 Force max component initial, final = 0.559761 1.49132e-10 Final line search alpha, max atom move = 1 1.49132e-10 Iterations, force evaluations = 1366 2748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2512 | 1.2512 | 1.2512 | 0.0 | 73.67 Neigh | 0.21666 | 0.21666 | 0.21666 | 0.0 | 12.76 Comm | 0.06866 | 0.06866 | 0.06866 | 0.0 | 4.04 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.02 Modify | 0.0016224 | 0.0016224 | 0.0016224 | 0.0 | 0.10 Other | | 0.16 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 374 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480050 -453.02818 -453.02818 -11.012014 -38.365714 -94.307905 99.637578 -453.02818 0 1480100 -453.02911 -453.02911 -19.393309 -33.936588 -7.0067298 -17.236611 -453.02911 0 1480200 -453.02917 -453.02917 -16.49256 -19.400607 -19.430605 -10.646468 -453.02917 0 1480300 -453.02923 -453.02923 8.0778098 6.7550221 -1.1676365 18.646044 -453.02923 0 1480400 -453.02923 -453.02923 -2.985953 -3.4763383 -3.2426185 -2.2389021 -453.02923 0 1480500 -453.02924 -453.02924 1.2665417 7.9197606 1.0585299 -5.1786656 -453.02924 0 1480600 -453.02924 -453.02924 0.38028925 0.65240161 0.7070079 -0.21854176 -453.02924 0 1480700 -453.02925 -453.02925 0.30901405 0.3561502 0.26105438 0.30983758 -453.02925 0 1480800 -453.02925 -453.02925 0.041212614 0.055011145 0.016420883 0.052205814 -453.02925 0 1480900 -453.02925 -453.02925 0.072138917 0.039905264 0.10496392 0.071547569 -453.02925 0 1481000 -453.02925 -453.02925 0.0020797832 0.0023155383 0.0014086451 0.002515166 -453.02925 0 1481100 -453.02925 -453.02925 7.3543346e-05 9.8209049e-05 -1.3946381e-05 0.00013636737 -453.02925 0 1481200 -453.02925 -453.02925 1.2121681e-07 1.6401441e-07 5.2986997e-07 -3.3023394e-07 -453.02925 0 1481300 -453.02925 -453.02925 -5.4458936e-09 -3.9099572e-08 -7.5566594e-09 3.0318551e-08 -453.02925 0 1481329 -453.02925 -453.02925 -3.4476633e-08 -5.9364563e-08 -3.3598453e-08 -1.0466884e-08 -453.02925 0 Loop time of 1.94279 on 1 procs for 1279 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 = -453.028179347 -453.029245652 -453.029245652 Force two-norm initial, final = 0.187289 7.69757e-11 Force max component initial, final = 0.105855 6.30734e-11 Final line search alpha, max atom move = 1 6.30734e-11 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.492 | 1.492 | 1.492 | 0.0 | 76.80 Neigh | 0.17527 | 0.17527 | 0.17527 | 0.0 | 9.02 Comm | 0.04247 | 0.04247 | 0.04247 | 0.0 | 2.19 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.07 Other | | 0.2315 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 314 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481329 -453.06083 -453.06083 -373.23246 -145.49457 -207.12122 -767.08157 -453.06083 0 1481400 -453.06286 -453.06286 14.82637 6.3873812 -2.2737757 40.365504 -453.06286 0 1481500 -453.06295 -453.06295 3.3392611 6.5475127 1.6865875 1.783683 -453.06295 0 1481600 -453.06296 -453.06296 -3.0247694 -2.0430373 0.060192715 -7.0914637 -453.06296 0 1481700 -453.06296 -453.06296 -0.024598871 -0.8091532 -1.2866695 2.0220261 -453.06296 0 1481800 -453.06297 -453.06297 -3.355169 -1.0604514 -2.1611563 -6.8438993 -453.06297 0 1481900 -453.06297 -453.06297 -0.37328169 -1.7272074 -0.15636584 0.76372812 -453.06297 0 1482000 -453.06297 -453.06297 -0.18965205 -2.1496015 -6.5148545 8.0954999 -453.06297 0 1482100 -453.06297 -453.06297 -0.029604243 -0.0094308554 -0.025329863 -0.054052012 -453.06297 0 1482200 -453.06297 -453.06297 -0.14803594 -0.031282741 -0.2093427 -0.20348237 -453.06297 0 1482300 -453.06297 -453.06297 -0.088120141 -0.30847144 -0.049994209 0.094105224 -453.06297 0 1482400 -453.06297 -453.06297 -0.078876355 -0.076413768 -0.079288803 -0.080926493 -453.06297 0 1482500 -453.06297 -453.06297 0.0029095301 0.0029649788 0.00040758935 0.005356022 -453.06297 0 1482558 -453.06297 -453.06297 -0.00021517305 -0.00043114046 0.00063627692 -0.0008506556 -453.06297 0 Loop time of 1.12282 on 1 procs for 1229 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 = -453.060834549 -453.062970122 -453.062970122 Force two-norm initial, final = 0.872281 1.5275e-06 Force max component initial, final = 0.814967 9.03901e-07 Final line search alpha, max atom move = 1 9.03901e-07 Iterations, force evaluations = 1229 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80159 | 0.80159 | 0.80159 | 0.0 | 71.39 Neigh | 0.18743 | 0.18743 | 0.18743 | 0.0 | 16.69 Comm | 0.037618 | 0.037618 | 0.037618 | 0.0 | 3.35 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.10 Other | | 0.09483 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 293 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482558 -453.09713 -453.09713 -480.19242 -203.2466 -187.23039 -1050.1003 -453.09713 0 1482600 -453.10106 -453.10106 -175.02063 -209.34191 -185.19621 -130.52377 -453.10106 0 1482700 -453.1016 -453.1016 -8.7497515 58.47231 -18.767582 -65.953982 -453.1016 0 1482800 -453.10181 -453.10181 6.8004589 8.4492824 8.9358406 3.0162538 -453.10181 0 1482900 -453.10186 -453.10186 -5.534639 -3.7611747 -5.0869345 -7.7558077 -453.10186 0 1483000 -453.10187 -453.10187 -6.3200131 -8.6650657 1.7247823 -12.019756 -453.10187 0 1483100 -453.10187 -453.10187 1.1295572 -1.7511838 -2.0399417 7.1797971 -453.10187 0 1483200 -453.10187 -453.10187 -0.24236493 -0.39790699 -0.17500727 -0.15418052 -453.10187 0 1483300 -453.10187 -453.10187 -0.070197231 0.067268314 -0.20829782 -0.069562185 -453.10187 0 1483400 -453.10187 -453.10187 -0.02223732 -0.0024166302 -0.041494632 -0.022800699 -453.10187 0 1483500 -453.10187 -453.10187 -0.00095381331 -0.00096529504 -0.0011067872 -0.00078935767 -453.10187 0 1483600 -453.10187 -453.10187 -0.0022164487 -0.0039779802 0.00018074165 -0.0028521075 -453.10187 0 1483700 -453.10187 -453.10187 1.1211696e-06 3.4749838e-06 -1.7509148e-06 1.6394398e-06 -453.10187 0 1483800 -453.10187 -453.10187 2.6026661e-07 2.9758879e-07 4.4992458e-07 3.3286456e-08 -453.10187 0 1483900 -453.10187 -453.10187 -4.4392923e-09 1.2390538e-07 -5.6059978e-08 -8.1163281e-08 -453.10187 0 1484000 -453.10187 -453.10187 -4.7716915e-09 -3.6955014e-08 4.0773288e-08 -1.8133349e-08 -453.10187 0 1484039 -453.10187 -453.10187 1.5792015e-08 1.9411706e-08 4.876974e-09 2.3087364e-08 -453.10187 0 Loop time of 1.54705 on 1 procs for 1481 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 = -453.097127119 -453.101874887 -453.101874887 Force two-norm initial, final = 1.16706 3.37201e-11 Force max component initial, final = 1.11546 2.45342e-11 Final line search alpha, max atom move = 1 2.45342e-11 Iterations, force evaluations = 1481 2971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.127 | 1.127 | 1.127 | 0.0 | 72.85 Neigh | 0.22761 | 0.22761 | 0.22761 | 0.0 | 14.71 Comm | 0.061365 | 0.061365 | 0.061365 | 0.0 | 3.97 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.001447 | 0.001447 | 0.001447 | 0.0 | 0.09 Other | | 0.1294 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 504 Dangerous builds = 392 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484039 -453.13815 -453.13815 -147.90025 75.513412 -145.66176 -373.55241 -453.13815 0 1484100 -453.13886 -453.13886 -3.9453776 9.7018975 -17.178936 -4.3590946 -453.13886 0 1484200 -453.1389 -453.1389 -2.079082 -0.113908 0.20506426 -6.3284023 -453.1389 0 1484300 -453.1389 -453.1389 -5.3028701 -6.1404622 2.006228 -11.774376 -453.1389 0 1484400 -453.1389 -453.1389 0.5138487 1.4506471 0.44886161 -0.35796259 -453.1389 0 1484500 -453.1389 -453.1389 -1.0140363 -0.94904626 -0.83446699 -1.2585958 -453.1389 0 1484600 -453.13891 -453.13891 -0.23107543 -0.21879113 -0.2558676 -0.21856756 -453.13891 0 1484700 -453.13891 -453.13891 -0.023898409 -0.014308789 -0.038081036 -0.019305401 -453.13891 0 1484800 -453.13891 -453.13891 -0.0014439257 -0.012416251 -0.0017174929 0.0098019669 -453.13891 0 1484900 -453.13891 -453.13891 -3.5616653e-06 -2.5399254e-06 3.7844961e-06 -1.1929567e-05 -453.13891 0 1485000 -453.13891 -453.13891 -6.2406377e-07 5.0111502e-07 -5.8720995e-06 3.4987932e-06 -453.13891 0 1485088 -453.13891 -453.13891 -1.1810168e-08 -8.266599e-09 1.2606824e-08 -3.9770728e-08 -453.13891 0 Loop time of 0.94509 on 1 procs for 1049 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 = -453.138154744 -453.138905176 -453.138905176 Force two-norm initial, final = 0.443253 2.17904e-10 Force max component initial, final = 0.396675 8.33328e-11 Final line search alpha, max atom move = 1 8.33328e-11 Iterations, force evaluations = 1049 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74105 | 0.74105 | 0.74105 | 0.0 | 78.41 Neigh | 0.092372 | 0.092372 | 0.092372 | 0.0 | 9.77 Comm | 0.030002 | 0.030002 | 0.030002 | 0.0 | 3.17 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.10 Other | | 0.08046 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 194 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485088 -453.16322 -453.16322 57.630159 228.87205 -96.77372 40.792142 -453.16322 0 1485100 -453.16329 -453.16329 -7.3201628 -27.348052 8.7135718 -3.3260085 -453.16329 0 1485200 -453.16329 -453.16329 -0.92575296 -1.3805863 -0.59118675 -0.80548585 -453.16329 0 1485300 -453.16329 -453.16329 -0.25605401 -0.75730343 -0.49431453 0.48345594 -453.16329 0 1485400 -453.16329 -453.16329 -0.032622929 -0.12984251 -0.0069915565 0.038965277 -453.16329 0 1485500 -453.16329 -453.16329 -0.12730039 -0.18621508 -0.089579716 -0.10610636 -453.16329 0 1485561 -453.16329 -453.16329 0.0014009318 0.0038450838 0.00034650141 1.121034e-05 -453.16329 0 Loop time of 0.365067 on 1 procs for 473 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 = -453.16321941 -453.163294022 -453.163294022 Force two-norm initial, final = 0.269139 5.88059e-06 Force max component initial, final = 0.243018 4.08204e-06 Final line search alpha, max atom move = 1 4.08204e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30603 | 0.30603 | 0.30603 | 0.0 | 83.83 Neigh | 0.0083885 | 0.0083885 | 0.0083885 | 0.0 | 2.30 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 3.25 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.12 Other | | 0.03823 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 1485561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485561 -453.17051 -453.17051 488.61938 493.94199 27.575116 944.34105 -453.17051 0 1485600 -453.1739 -453.1739 -181.83437 -64.452675 -284.62077 -196.42966 -453.1739 0 1485700 -453.17429 -453.17429 -13.97552 18.479914 15.228808 -75.635282 -453.17429 0 1485800 -453.17441 -453.17441 -9.1393232 -3.3327695 -2.1077212 -21.977479 -453.17441 0 1485900 -453.17445 -453.17445 -15.859636 -14.858926 -13.055498 -19.664485 -453.17445 0 1486000 -453.17447 -453.17447 -5.4329299 -8.1279503 -8.4747383 0.30389879 -453.17447 0 1486100 -453.17447 -453.17447 0.69401975 -2.4406753 0.54345217 3.9792824 -453.17447 0 1486200 -453.17447 -453.17447 7.5829598 9.8709013 14.231113 -1.3531348 -453.17447 0 1486300 -453.17448 -453.17448 0.05642098 -0.013378664 0.29283359 -0.11019198 -453.17448 0 1486400 -453.17448 -453.17448 -0.8101719 -0.13950435 -0.40178854 -1.8892228 -453.17448 0 1486500 -453.17448 -453.17448 -0.39360984 -0.36629397 -0.35661393 -0.45792161 -453.17448 0 1486600 -453.17448 -453.17448 2.0184659 2.4915283 1.209897 2.3539725 -453.17448 0 1486700 -453.17448 -453.17448 -0.062960009 0.077823682 -0.094811171 -0.17189254 -453.17448 0 1486800 -453.17448 -453.17448 -0.00080316476 -0.065335958 0.032700404 0.030226059 -453.17448 0 1486900 -453.17448 -453.17448 0.0037816733 0.0010701236 -0.030197666 0.040472562 -453.17448 0 1486912 -453.17448 -453.17448 0.0090510004 -0.024628696 0.041654124 0.010127573 -453.17448 0 Loop time of 1.60832 on 1 procs for 1351 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 = -453.170507649 -453.174479611 -453.174479611 Force two-norm initial, final = 1.13808 5.29125e-05 Force max component initial, final = 1.00273 4.42664e-05 Final line search alpha, max atom move = 1 4.42664e-05 Iterations, force evaluations = 1351 2709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 71.08 Neigh | 0.25416 | 0.25416 | 0.25416 | 0.0 | 15.80 Comm | 0.050423 | 0.050423 | 0.050423 | 0.0 | 3.14 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.09 Other | | 0.1589 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 576 Dangerous builds = 432 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486912 -453.16786 -453.16786 -136.6897 68.856942 19.775613 -498.70165 -453.16786 0 1487000 -453.16861 -453.16861 6.4326707 -2.7778554 -15.79567 37.871538 -453.16861 0 1487100 -453.16868 -453.16868 15.5235 12.757818 11.802418 22.010264 -453.16868 0 1487200 -453.16871 -453.16871 0.0015738831 -0.18104985 -0.2938252 0.4795967 -453.16871 0 1487300 -453.16871 -453.16871 -0.11227536 0.20089574 0.29663357 -0.83435539 -453.16871 0 1487400 -453.16871 -453.16871 0.4367764 -0.39850183 1.0396584 0.66917265 -453.16871 0 1487500 -453.16871 -453.16871 -0.00025807137 -0.14527393 -0.077801511 0.22230123 -453.16871 0 1487600 -453.16871 -453.16871 0.024365479 -0.00048174799 0.038978913 0.03459927 -453.16871 0 1487659 -453.16871 -453.16871 0.01546636 0.023552385 0.0091478446 0.01369885 -453.16871 0 Loop time of 0.725319 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.167863216 -453.168706567 -453.168706567 Force two-norm initial, final = 0.538712 3.06442e-05 Force max component initial, final = 0.52972 2.50086e-05 Final line search alpha, max atom move = 1 2.50086e-05 Iterations, force evaluations = 747 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50415 | 0.50415 | 0.50415 | 0.0 | 69.51 Neigh | 0.12415 | 0.12415 | 0.12415 | 0.0 | 17.12 Comm | 0.029289 | 0.029289 | 0.029289 | 0.0 | 4.04 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.11 Other | | 0.06679 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 285 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487659 -453.14599 -453.14599 137.58993 338.35066 189.96469 -115.54557 -453.14599 0 1487700 -453.1466 -453.1466 -11.230936 -6.2238982 -17.534744 -9.9341647 -453.1466 0 1487800 -453.14661 -453.14661 0.40150672 0.50377242 0.7493359 -0.048588156 -453.14661 0 1487900 -453.14661 -453.14661 0.24022256 -0.12394731 0.93247853 -0.087863536 -453.14661 0 1488000 -453.14661 -453.14661 0.2384666 0.46176876 -0.25711548 0.51074651 -453.14661 0 1488100 -453.14661 -453.14661 -0.11509647 -0.0685642 -0.26377282 -0.012952408 -453.14661 0 1488200 -453.14661 -453.14661 -0.0023507591 0.00032114495 -0.0055629338 -0.0018104886 -453.14661 0 1488300 -453.14661 -453.14661 -0.00024465375 -8.3399053e-05 -0.00036078518 -0.00028977702 -453.14661 0 1488400 -453.14661 -453.14661 -1.4654807e-05 4.9577114e-05 5.865063e-06 -9.9406597e-05 -453.14661 0 1488500 -453.14661 -453.14661 -2.7666489e-08 1.5801382e-07 -1.8538507e-07 -5.5628214e-08 -453.14661 0 1488538 -453.14661 -453.14661 8.3132142e-07 8.0631956e-07 6.344443e-07 1.0532004e-06 -453.14661 0 Loop time of 0.808967 on 1 procs for 879 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 = -453.145988974 -453.146607613 -453.146607613 Force two-norm initial, final = 0.445072 1.56519e-09 Force max component initial, final = 0.359349 1.11888e-09 Final line search alpha, max atom move = 1 1.11888e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66209 | 0.66209 | 0.66209 | 0.0 | 81.84 Neigh | 0.028703 | 0.028703 | 0.028703 | 0.0 | 3.55 Comm | 0.040954 | 0.040954 | 0.040954 | 0.0 | 5.06 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.11 Other | | 0.0761 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488538 -453.10722 -453.10722 201.20779 179.94324 160.67754 263.00259 -453.10722 0 1488600 -453.10842 -453.10842 38.855217 43.752195 54.866643 17.946814 -453.10842 0 1488700 -453.10845 -453.10845 -10.000501 -19.680783 -26.587857 16.267136 -453.10845 0 1488800 -453.10845 -453.10845 -0.34091581 -1.3244685 -1.8190491 2.1207702 -453.10845 0 1488900 -453.10845 -453.10845 -5.2631251 -1.3503366 -8.1262773 -6.3127613 -453.10845 0 1489000 -453.10845 -453.10845 -0.035189325 0.33049383 -0.57868866 0.14262685 -453.10845 0 1489094 -453.10845 -453.10845 -0.039879413 0.00088414062 -0.041907862 -0.078614517 -453.10845 0 Loop time of 0.700796 on 1 procs for 556 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.107216868 -453.108453788 -453.108453788 Force two-norm initial, final = 0.409846 0.000103603 Force max component initial, final = 0.279346 8.35016e-05 Final line search alpha, max atom move = 1 8.35016e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52 | 0.52 | 0.52 | 0.0 | 74.20 Neigh | 0.073858 | 0.073858 | 0.073858 | 0.0 | 10.54 Comm | 0.019966 | 0.019966 | 0.019966 | 0.0 | 2.85 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.08 Other | | 0.08633 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 170 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489094 -453.04642 -453.04642 285.03459 99.392269 238.43598 517.27553 -453.04642 0 1489100 -453.04812 -453.04812 146.28734 -262.88123 293.78511 407.95815 -453.04812 0 1489200 -453.04871 -453.04871 2.9013008 2.0304954 4.4944084 2.1789987 -453.04871 0 1489300 -453.04876 -453.04876 0.25050854 -0.088640966 0.3039839 0.53618268 -453.04876 0 1489400 -453.04876 -453.04876 0.53964363 0.43493398 0.75240007 0.43159685 -453.04876 0 1489500 -453.04876 -453.04876 -0.36688334 -0.68203009 -0.71556763 0.29694771 -453.04876 0 1489600 -453.04876 -453.04876 -0.0017412126 0.0053005567 -0.015584701 0.005060506 -453.04876 0 1489700 -453.04876 -453.04876 -0.01050723 -0.0068085227 -0.007827556 -0.016885612 -453.04876 0 1489800 -453.04876 -453.04876 0.0016360868 0.0016767442 0.0015112613 0.001720255 -453.04876 0 1489900 -453.04876 -453.04876 -2.485818e-05 -6.7822457e-05 5.2770746e-05 -5.9522829e-05 -453.04876 0 1490000 -453.04876 -453.04876 -2.624305e-07 -3.5618499e-07 -2.4944541e-07 -1.8166112e-07 -453.04876 0 1490100 -453.04876 -453.04876 -1.8527823e-08 -2.3726406e-08 -1.2895842e-08 -1.8961221e-08 -453.04876 0 1490129 -453.04876 -453.04876 -5.4023475e-09 3.4303149e-09 -3.0932831e-09 -1.6544074e-08 -453.04876 0 Loop time of 1.5018 on 1 procs for 1035 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 = -453.046422293 -453.048755956 -453.048755956 Force two-norm initial, final = 0.645751 1.85539e-11 Force max component initial, final = 0.549482 1.75729e-11 Final line search alpha, max atom move = 1 1.75729e-11 Iterations, force evaluations = 1035 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1776 | 1.1776 | 1.1776 | 0.0 | 78.41 Neigh | 0.15119 | 0.15119 | 0.15119 | 0.0 | 10.07 Comm | 0.048271 | 0.048271 | 0.048271 | 0.0 | 3.21 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.07 Other | | 0.1234 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 174 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490129 -452.97103 -452.97103 410.29756 94.55968 416.77912 719.55386 -452.97103 0 1490200 -452.9746 -452.9746 -16.616959 -17.340079 -19.583791 -12.927007 -452.9746 0 1490300 -452.97469 -452.97469 2.1604643 -0.31728952 -2.4903222 9.2890047 -452.97469 0 1490400 -452.97471 -452.97471 -1.2532162 -0.75736937 -0.39368248 -2.6085969 -452.97471 0 1490500 -452.97472 -452.97472 0.25081608 0.22449603 0.22392555 0.30402666 -452.97472 0 1490600 -452.97472 -452.97472 -0.36911228 -0.64612989 -0.039273924 -0.42193302 -452.97472 0 1490700 -452.97472 -452.97472 -0.033603998 0.020590358 -0.16954034 0.048137991 -452.97472 0 1490800 -452.97472 -452.97472 0.037446128 0.062366372 -0.016645467 0.066617479 -452.97472 0 1490900 -452.97472 -452.97472 -4.0449692e-05 -9.3572999e-05 4.4438288e-05 -7.2214366e-05 -452.97472 0 1491000 -452.97472 -452.97472 -6.7022376e-06 -7.106358e-06 -6.3093062e-06 -6.6910486e-06 -452.97472 0 1491100 -452.97472 -452.97472 -4.3661644e-07 -1.0882734e-06 3.2024663e-07 -5.4182255e-07 -452.97472 0 1491200 -452.97472 -452.97472 1.2969357e-08 1.2543126e-08 -2.0857571e-08 4.7222516e-08 -452.97472 0 1491230 -452.97472 -452.97472 -4.0385199e-11 5.9978754e-09 -3.4245643e-09 -2.6944667e-09 -452.97472 0 Loop time of 1.40046 on 1 procs for 1101 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 = -452.971028205 -452.974719191 -452.974719191 Force two-norm initial, final = 0.921771 8.97584e-12 Force max component initial, final = 0.764483 6.37551e-12 Final line search alpha, max atom move = 1 6.37551e-12 Iterations, force evaluations = 1101 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0793 | 1.0793 | 1.0793 | 0.0 | 77.07 Neigh | 0.11438 | 0.11438 | 0.11438 | 0.0 | 8.17 Comm | 0.067596 | 0.067596 | 0.067596 | 0.0 | 4.83 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.08 Other | | 0.1379 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 280 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491230 -452.88797 -452.88797 387.43217 79.841242 297.2502 785.20508 -452.88797 0 1491300 -452.89189 -452.89189 7.698408 -1.4448417 -16.607652 41.147718 -452.89189 0 1491400 -452.892 -452.892 -5.1711098 -4.9841667 -5.3855216 -5.1436412 -452.892 0 1491500 -452.892 -452.892 -1.1529975 -0.97823647 -0.9363888 -1.5443672 -452.892 0 1491600 -452.892 -452.892 1.0598093 0.71789882 0.88369434 1.5778347 -452.892 0 1491700 -452.892 -452.892 0.070423624 0.054235517 0.007639775 0.14939558 -452.892 0 1491800 -452.892 -452.892 0.0073334716 0.020302024 -0.0073736238 0.0090720142 -452.892 0 1491900 -452.892 -452.892 0.0022678756 -0.0043732538 0.006140519 0.0050363616 -452.892 0 1491908 -452.892 -452.892 0.010560216 0.022722473 -0.0069562319 0.015914406 -452.892 0 Loop time of 0.702351 on 1 procs for 678 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 = -452.887972975 -452.892000745 -452.892000745 Force two-norm initial, final = 0.930115 3.06672e-05 Force max component initial, final = 0.834415 2.41572e-05 Final line search alpha, max atom move = 1 2.41572e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49466 | 0.49466 | 0.49466 | 0.0 | 70.43 Neigh | 0.11094 | 0.11094 | 0.11094 | 0.0 | 15.80 Comm | 0.045865 | 0.045865 | 0.045865 | 0.0 | 6.53 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.09 Other | | 0.0501 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 214 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491908 -452.80241 -452.80241 424.33163 191.57963 219.53325 861.88202 -452.80241 0 1492000 -452.807 -452.807 -28.887305 23.504912 -15.983194 -94.183633 -452.807 0 1492100 -452.80705 -452.80705 0.59875602 -0.090456229 -0.39612888 2.2828532 -452.80705 0 1492200 -452.80706 -452.80706 -2.3824195 -0.3049474 -3.4729758 -3.3693353 -452.80706 0 1492300 -452.80706 -452.80706 -1.2218966 -1.7214428 -0.89823861 -1.0460084 -452.80706 0 1492400 -452.80706 -452.80706 0.031527965 -0.0056550347 0.073761949 0.026476981 -452.80706 0 1492500 -452.80706 -452.80706 0.0038578675 0.0029090576 0.0076019334 0.0010626116 -452.80706 0 1492600 -452.80706 -452.80706 0.0031362644 0.0058471335 0.0037746863 -0.0002130265 -452.80706 0 1492683 -452.80706 -452.80706 -0.0010438318 0.00037143468 -0.0034056749 -9.7255278e-05 -452.80706 0 Loop time of 0.84112 on 1 procs for 775 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 = -452.80241398 -452.807058621 -452.807058621 Force two-norm initial, final = 0.99931 4.46678e-06 Force max component initial, final = 0.916091 3.6211e-06 Final line search alpha, max atom move = 1 3.6211e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58952 | 0.58952 | 0.58952 | 0.0 | 70.09 Neigh | 0.14292 | 0.14292 | 0.14292 | 0.0 | 16.99 Comm | 0.037979 | 0.037979 | 0.037979 | 0.0 | 4.52 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.10 Other | | 0.06978 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 223 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492683 -452.83983 -452.83983 -302.56674 -222.06715 -143.29746 -542.33563 -452.83983 0 1492700 -452.8408 -452.8408 50.082633 114.84656 216.43575 -181.03441 -452.8408 0 1492800 -452.8411 -452.8411 -2.109887 -0.051484463 0.18575529 -6.4639317 -452.8411 0 1492900 -452.84113 -452.84113 8.9607101 6.6656926 7.9317521 12.284686 -452.84113 0 1493000 -452.84113 -452.84113 -0.033479179 0.044089634 0.057937472 -0.20246464 -452.84113 0 1493100 -452.84113 -452.84113 -0.41674059 -0.71406532 -0.19759003 -0.33856643 -452.84113 0 1493200 -452.84113 -452.84113 -0.041389449 -0.074448817 -0.0019828533 -0.047736677 -452.84113 0 1493243 -452.84113 -452.84113 0.015482616 0.033340864 -0.00069591852 0.013802902 -452.84113 0 Loop time of 0.495734 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 = -452.839825047 -452.84113212 -452.84113212 Force two-norm initial, final = 0.652712 3.85725e-05 Force max component initial, final = 0.576615 3.54414e-05 Final line search alpha, max atom move = 1 3.54414e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35419 | 0.35419 | 0.35419 | 0.0 | 71.45 Neigh | 0.078515 | 0.078515 | 0.078515 | 0.0 | 15.84 Comm | 0.018806 | 0.018806 | 0.018806 | 0.0 | 3.79 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.11 Other | | 0.04358 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3836 ave 3836 max 3836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 220 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493243 -452.76125 -452.76125 304.27756 193.12607 -43.073699 762.78031 -452.76125 0 1493300 -452.76453 -452.76453 56.836917 46.907474 59.922654 63.680622 -452.76453 0 1493400 -452.76479 -452.76479 -20.539664 -12.556015 -0.63215112 -48.430824 -452.76479 0 1493500 -452.76484 -452.76484 -0.41511702 -0.3415291 1.4071477 -2.3109697 -452.76484 0 1493600 -452.76484 -452.76484 1.9163418 0.70149117 3.070366 1.9771681 -452.76484 0 1493700 -452.76484 -452.76484 -0.064660525 -0.29169896 -0.22317481 0.32089219 -452.76484 0 1493800 -452.76484 -452.76484 -0.000153408 0.048850286 -0.075821529 0.026511018 -452.76484 0 1493900 -452.76484 -452.76484 -0.012791389 -0.0021932791 -0.027680274 -0.0085006144 -452.76484 0 1494000 -452.76484 -452.76484 0.0016007286 0.0021257746 0.00062751901 0.0020488921 -452.76484 0 1494100 -452.76484 -452.76484 -1.2009162e-05 -1.5826375e-05 -1.0725398e-05 -9.4757126e-06 -452.76484 0 1494200 -452.76484 -452.76484 2.7306453e-07 5.6024628e-07 8.4751377e-07 -5.8856645e-07 -452.76484 0 1494300 -452.76484 -452.76484 -8.7755043e-09 3.4481385e-08 1.1837781e-08 -7.2645679e-08 -452.76484 0 1494400 -452.76484 -452.76484 -2.2720662e-08 7.1630806e-10 -3.5006758e-08 -3.3871536e-08 -452.76484 0 1494428 -452.76484 -452.76484 2.029069e-08 2.7282416e-08 8.9958459e-09 2.4593808e-08 -452.76484 0 Loop time of 1.00428 on 1 procs for 1185 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 = -452.761252147 -452.764837026 -452.764837026 Force two-norm initial, final = 0.864243 4.10512e-11 Force max component initial, final = 0.810853 2.90086e-11 Final line search alpha, max atom move = 1 2.90086e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77289 | 0.77289 | 0.77289 | 0.0 | 76.96 Neigh | 0.10183 | 0.10183 | 0.10183 | 0.0 | 10.14 Comm | 0.035527 | 0.035527 | 0.035527 | 0.0 | 3.54 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.12 Other | | 0.09262 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3836 ave 3836 max 3836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 241 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494428 -452.70467 -452.70467 253.25782 -61.218262 34.161657 786.83006 -452.70467 0 1494500 -452.70802 -452.70802 -17.025111 -28.587083 23.45274 -45.94099 -452.70802 0 1494600 -452.70841 -452.70841 2.6733776 10.430182 0.11060691 -2.5206565 -452.70841 0 1494700 -452.70842 -452.70842 12.221834 23.945444 2.8316744 9.8883854 -452.70842 0 1494800 -452.70844 -452.70844 -5.5225036 -4.2702528 -4.1859356 -8.1113224 -452.70844 0 1494900 -452.70844 -452.70844 -1.0022577 -1.0850954 -1.2288082 -0.69286948 -452.70844 0 1495000 -452.70844 -452.70844 -0.64914216 -0.78711076 0.20607291 -1.3663886 -452.70844 0 1495100 -452.70844 -452.70844 0.17053838 0.13454904 0.09431972 0.28274637 -452.70844 0 1495200 -452.70844 -452.70844 -0.0014010901 -0.010419882 0.015702481 -0.0094858697 -452.70844 0 1495300 -452.70844 -452.70844 0.0031529088 0.001147395 0.0037097935 0.004601538 -452.70844 0 1495400 -452.70844 -452.70844 0.0014828389 0.001368222 0.00095897038 0.0021213244 -452.70844 0 1495500 -452.70844 -452.70844 -0.00091678065 -0.0009091285 -0.00089202943 -0.000949184 -452.70844 0 1495518 -452.70844 -452.70844 -4.7473664e-06 4.2390828e-05 2.2162014e-05 -7.8794941e-05 -452.70844 0 Loop time of 1.00148 on 1 procs for 1090 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 = -452.704672613 -452.708436799 -452.708436799 Force two-norm initial, final = 0.859217 3.26731e-07 Force max component initial, final = 0.836637 8.37415e-08 Final line search alpha, max atom move = 1 8.37415e-08 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79432 | 0.79432 | 0.79432 | 0.0 | 79.31 Neigh | 0.087568 | 0.087568 | 0.087568 | 0.0 | 8.74 Comm | 0.032089 | 0.032089 | 0.032089 | 0.0 | 3.20 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.11 Other | | 0.08621 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 222 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495518 -452.66004 -452.66004 127.42364 2.4760469 10.092062 369.7028 -452.66004 0 1495600 -452.66268 -452.66268 3.6171131 -1.9128925 -10.099046 22.863278 -452.66268 0 1495700 -452.6628 -452.6628 -6.2684197 -2.154109 -1.8058558 -14.845294 -452.6628 0 1495800 -452.66284 -452.66284 -3.2649586 -1.7350179 -1.6255533 -6.4343047 -452.66284 0 1495900 -452.66286 -452.66286 3.8952281 5.8343705 5.9794283 -0.12811451 -452.66286 0 1496000 -452.66287 -452.66287 8.7610191 16.294824 15.878629 -5.8903958 -452.66287 0 1496100 -452.66293 -452.66293 -3.6210502 -2.6194221 -1.0825076 -7.1612209 -452.66293 0 1496200 -452.66293 -452.66293 -0.61188663 1.629889 1.8352685 -5.3008175 -452.66293 0 1496300 -452.66293 -452.66293 -0.064555964 -0.26053452 -0.11520162 0.18206825 -452.66293 0 1496400 -452.66293 -452.66293 -0.018721993 -0.015348196 -0.03987567 -0.00094211144 -452.66293 0 1496500 -452.66293 -452.66293 -0.072354882 -0.097891924 -0.096244788 -0.022927935 -452.66293 0 1496524 -452.66293 -452.66293 -0.032602535 0.0084673729 -0.086091035 -0.020183943 -452.66293 0 Loop time of 1.50425 on 1 procs for 1006 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 = -452.66003866 -452.662926813 -452.662926813 Force two-norm initial, final = 0.419397 9.84962e-05 Force max component initial, final = 0.393231 9.15936e-05 Final line search alpha, max atom move = 1 9.15936e-05 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0271 | 1.0271 | 1.0271 | 0.0 | 68.28 Neigh | 0.26725 | 0.26725 | 0.26725 | 0.0 | 17.77 Comm | 0.040276 | 0.040276 | 0.040276 | 0.0 | 2.68 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.06 Other | | 0.1684 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 488 Dangerous builds = 365 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496524 -452.62332 -452.62332 34.832075 13.563978 -10.706324 101.63857 -452.62332 0 1496600 -452.62387 -452.62387 -2.8964992 -35.86389 25.446696 1.7276965 -452.62387 0 1496700 -452.62389 -452.62389 16.872631 14.615229 16.31637 19.686294 -452.62389 0 1496800 -452.62389 -452.62389 -1.5627215 -1.5192391 -1.4630767 -1.7058488 -452.62389 0 1496900 -452.62389 -452.62389 -0.92360221 -2.5805696 -1.8906435 1.7004065 -452.62389 0 1497000 -452.62389 -452.62389 1.0997909 0.18335333 1.983675 1.1323444 -452.62389 0 1497100 -452.62389 -452.62389 -0.31175424 -0.87629497 0.36119734 -0.42016509 -452.62389 0 1497200 -452.62389 -452.62389 -0.13961693 -0.13380742 -0.037904596 -0.24713878 -452.62389 0 1497300 -452.62389 -452.62389 -0.0074987377 -0.0081043484 -0.013191945 -0.0011999195 -452.62389 0 1497343 -452.62389 -452.62389 -6.9368609e-05 0.005496704 0.00040735344 -0.0061121632 -452.62389 0 Loop time of 1.42462 on 1 procs for 819 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 = -452.623321647 -452.623894553 -452.623894553 Force two-norm initial, final = 0.147494 1.24669e-05 Force max component initial, final = 0.108126 6.50225e-06 Final line search alpha, max atom move = 1 6.50225e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 77.84 Neigh | 0.11604 | 0.11604 | 0.11604 | 0.0 | 8.15 Comm | 0.092477 | 0.092477 | 0.092477 | 0.0 | 6.49 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.06 Other | | 0.1061 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 158 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497343 -452.59155 -452.59155 136.75751 71.179933 41.375235 297.71735 -452.59155 0 1497400 -452.59203 -452.59203 -14.433178 -11.997758 6.1153412 -37.417118 -452.59203 0 1497500 -452.59205 -452.59205 5.5136236 10.448132 1.5415615 4.5511774 -452.59205 0 1497600 -452.59205 -452.59205 0.019457488 0.54163664 0.084781539 -0.56804571 -452.59205 0 1497700 -452.59205 -452.59205 -0.0072594079 -0.062407766 -0.0096252653 0.050254807 -452.59205 0 1497800 -452.59205 -452.59205 0.0023445187 0.059763512 0.019727319 -0.072457275 -452.59205 0 1497827 -452.59205 -452.59205 -0.004339577 -0.0025613639 -0.0081243097 -0.0023330573 -452.59205 0 Loop time of 0.609288 on 1 procs for 484 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 = -452.591554762 -452.592051298 -452.592051298 Force two-norm initial, final = 0.340034 1.22739e-05 Force max component initial, final = 0.31673 8.64426e-06 Final line search alpha, max atom move = 1 8.64426e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41607 | 0.41607 | 0.41607 | 0.0 | 68.29 Neigh | 0.12483 | 0.12483 | 0.12483 | 0.0 | 20.49 Comm | 0.017539 | 0.017539 | 0.017539 | 0.0 | 2.88 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.10 Other | | 0.05012 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3843 ave 3843 max 3843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497827 -452.57049 -452.57049 215.6019 346.79484 28.337599 271.67326 -452.57049 0 1497900 -452.57094 -452.57094 42.987934 63.405824 0.78759968 64.770377 -452.57094 0 1498000 -452.57096 -452.57096 -0.30630176 -0.89447918 -0.40247992 0.37805383 -452.57096 0 1498100 -452.57096 -452.57096 0.49063449 0.20669667 -0.16547086 1.4306777 -452.57096 0 1498200 -452.57096 -452.57096 0.026615457 0.019652849 0.033512635 0.026680887 -452.57096 0 1498300 -452.57096 -452.57096 -0.0059584694 -0.012589524 -0.019547462 0.014261577 -452.57096 0 1498351 -452.57096 -452.57096 0.0074705726 0.010556875 0.018823607 -0.0069687642 -452.57096 0 Loop time of 0.794952 on 1 procs for 524 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 = -452.570492078 -452.570955236 -452.570955236 Force two-norm initial, final = 0.476325 2.49306e-05 Force max component initial, final = 0.368972 2.00331e-05 Final line search alpha, max atom move = 1 2.00331e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58725 | 0.58725 | 0.58725 | 0.0 | 73.87 Neigh | 0.077883 | 0.077883 | 0.077883 | 0.0 | 9.80 Comm | 0.04748 | 0.04748 | 0.04748 | 0.0 | 5.97 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.07 Other | | 0.08164 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 94 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 : 1498351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498351 -452.56808 -452.56808 160.85344 319.58914 11.141854 151.82934 -452.56808 0 1498400 -452.56824 -452.56824 -5.5165791 -2.5114231 -3.8066453 -10.231669 -452.56824 0 1498500 -452.56824 -452.56824 4.071699 3.8270871 6.1328186 2.2551912 -452.56824 0 1498600 -452.56824 -452.56824 0.10142084 0.69477887 -0.074603421 -0.31591292 -452.56824 0 1498700 -452.56824 -452.56824 -0.27393176 0.33525075 -0.64223822 -0.51480782 -452.56824 0 1498800 -452.56824 -452.56824 0.12942208 -0.03636972 0.43688284 -0.012246868 -452.56824 0 1498900 -452.56824 -452.56824 0.054860929 0.063167627 0.045637843 0.055777318 -452.56824 0 1498949 -452.56824 -452.56824 0.038007147 0.029585259 0.0433743 0.041061883 -452.56824 0 Loop time of 0.595864 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.568077191 -452.568241524 -452.568241524 Force two-norm initial, final = 0.379287 7.27277e-05 Force max component initial, final = 0.34007 4.61638e-05 Final line search alpha, max atom move = 1 4.61638e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4752 | 0.4752 | 0.4752 | 0.0 | 79.75 Neigh | 0.035815 | 0.035815 | 0.035815 | 0.0 | 6.01 Comm | 0.020573 | 0.020573 | 0.020573 | 0.0 | 3.45 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.12 Other | | 0.06345 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 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 : 1498949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498949 -452.57065 -452.57065 -121.5701 -224.38283 -23.890959 -116.43652 -452.57065 0 1499000 -452.57075 -452.57075 -7.1655039 -5.9874811 -9.4858025 -6.0232282 -452.57075 0 1499100 -452.57076 -452.57076 -2.69611 -2.1454588 -1.1494782 -4.793393 -452.57076 0 1499200 -452.57076 -452.57076 -0.31672945 -0.4160299 -0.26306676 -0.27109168 -452.57076 0 1499300 -452.57076 -452.57076 -0.01173679 -0.018241424 -0.038405392 0.021436447 -452.57076 0 1499400 -452.57076 -452.57076 -0.010480112 -0.024036932 0.013436177 -0.020839582 -452.57076 0 1499473 -452.57076 -452.57076 0.016463164 0.044234762 0.01210116 -0.0069464294 -452.57076 0 Loop time of 0.745017 on 1 procs for 524 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 = -452.570648564 -452.570755737 -452.570755737 Force two-norm initial, final = 0.27265 5.40772e-05 Force max component initial, final = 0.238783 4.70776e-05 Final line search alpha, max atom move = 1 4.70776e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62695 | 0.62695 | 0.62695 | 0.0 | 84.15 Neigh | 0.050074 | 0.050074 | 0.050074 | 0.0 | 6.72 Comm | 0.017048 | 0.017048 | 0.017048 | 0.0 | 2.29 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.08 Other | | 0.05025 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 70 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 : 1499473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499473 -452.5909 -452.5909 -237.14816 -391.10619 -44.283018 -276.05528 -452.5909 0 1499500 -452.59133 -452.59133 -16.948682 9.2905588 16.834412 -76.971015 -452.59133 0 1499600 -452.59138 -452.59138 0.24251981 -1.0122188 -1.0894037 2.829182 -452.59138 0 1499700 -452.59139 -452.59139 6.7165512 3.4055988 9.5484407 7.1956141 -452.59139 0 1499800 -452.59139 -452.59139 -0.044919922 -0.26628405 0.053235961 0.078288327 -452.59139 0 1499900 -452.59139 -452.59139 -0.081348921 0.06933555 -0.2557992 -0.057583114 -452.59139 0 1500000 -452.59139 -452.59139 -0.02085743 -0.041955719 -0.0027429655 -0.017873605 -452.59139 0 1500100 -452.59139 -452.59139 -9.4230937e-05 -0.00017327738 2.3677774e-05 -0.0001330932 -452.59139 0 1500200 -452.59139 -452.59139 -1.0359467e-05 -9.4512376e-06 -1.0777519e-05 -1.0849644e-05 -452.59139 0 1500281 -452.59139 -452.59139 7.8531762e-07 7.7203561e-07 7.847329e-07 7.9918433e-07 -452.59139 0 Loop time of 1.22808 on 1 procs for 808 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 = -452.590899853 -452.591386796 -452.591386796 Force two-norm initial, final = 0.518088 1.47337e-09 Force max component initial, final = 0.416176 8.50338e-10 Final line search alpha, max atom move = 1 8.50338e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 82.07 Neigh | 0.054435 | 0.054435 | 0.054435 | 0.0 | 4.43 Comm | 0.025656 | 0.025656 | 0.025656 | 0.0 | 2.09 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.07 Other | | 0.1391 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 112 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 : 1500281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500281 -452.62255 -452.62255 -134.98999 -59.406381 -57.490911 -288.07269 -452.62255 0 1500300 -452.62294 -452.62294 -29.676047 -43.065623 -39.70039 -6.2621284 -452.62294 0 1500400 -452.62302 -452.62302 0.53244151 -0.16590648 -0.25842752 2.0216585 -452.62302 0 1500500 -452.62302 -452.62302 -2.3342454 -1.7569127 -2.6466991 -2.5991244 -452.62302 0 1500600 -452.62302 -452.62302 0.70241717 0.31286218 2.1359129 -0.3415236 -452.62302 0 1500700 -452.62302 -452.62302 -0.2768613 -0.49587454 0.1184441 -0.45315347 -452.62302 0 1500800 -452.62302 -452.62302 -0.028802804 -0.072230881 -0.026311034 0.012133504 -452.62302 0 1500900 -452.62302 -452.62302 -0.0011061534 8.0624135e-05 -0.00084200609 -0.0025570781 -452.62302 0 1501000 -452.62302 -452.62302 -0.0044482181 -0.00397162 -0.0054964783 -0.003876556 -452.62302 0 1501100 -452.62302 -452.62302 -5.2090831e-07 -1.236446e-05 7.7621146e-06 3.0396206e-06 -452.62302 0 1501200 -452.62302 -452.62302 7.7138392e-08 6.2622399e-08 7.9578014e-08 8.9214763e-08 -452.62302 0 1501300 -452.62302 -452.62302 -3.9190896e-09 -3.5974798e-09 -8.1948397e-09 3.5050785e-11 -452.62302 0 1501323 -452.62302 -452.62302 -2.7402253e-08 -2.7564853e-08 -2.3116586e-08 -3.1525318e-08 -452.62302 0 Loop time of 1.57737 on 1 procs for 1042 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 = -452.622545043 -452.623019334 -452.623019334 Force two-norm initial, final = 0.329843 5.10717e-11 Force max component initial, final = 0.306498 3.35432e-11 Final line search alpha, max atom move = 1 3.35432e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1234 | 1.1234 | 1.1234 | 0.0 | 71.22 Neigh | 0.17837 | 0.17837 | 0.17837 | 0.0 | 11.31 Comm | 0.048495 | 0.048495 | 0.048495 | 0.0 | 3.07 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.07 Other | | 0.2259 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 178 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501323 -452.66134 -452.66134 -152.89398 -14.396825 -69.692027 -374.5931 -452.66134 0 1501400 -452.66212 -452.66212 -29.079194 -28.998842 -28.859093 -29.379647 -452.66212 0 1501500 -452.66214 -452.66214 0.15603398 -0.44565025 -1.1194339 2.0331861 -452.66214 0 1501600 -452.66215 -452.66215 -4.6217408 2.2632964 -6.9086642 -9.2198545 -452.66215 0 1501700 -452.66215 -452.66215 1.0142326 1.4799236 -0.91924682 2.4820209 -452.66215 0 1501800 -452.66215 -452.66215 -0.67967302 -1.3074564 1.328266 -2.0598287 -452.66215 0 1501900 -452.66215 -452.66215 -0.016526424 -0.025566584 -0.018673956 -0.0053387324 -452.66215 0 1502000 -452.66215 -452.66215 -0.0040545861 -0.014954161 0.0076504023 -0.0048599997 -452.66215 0 1502100 -452.66215 -452.66215 0.00033204189 0.00079258804 0.00035922606 -0.00015568843 -452.66215 0 1502200 -452.66215 -452.66215 -7.3740528e-07 7.1853526e-06 -3.6086669e-07 -9.0367017e-06 -452.66215 0 1502300 -452.66215 -452.66215 2.8671336e-07 -3.0825894e-06 -6.5292657e-07 4.595656e-06 -452.66215 0 1502400 -452.66215 -452.66215 1.5327848e-08 5.3354358e-08 5.4437685e-10 -7.9151922e-09 -452.66215 0 1502500 -452.66215 -452.66215 9.9722799e-09 1.7589701e-08 2.1125548e-08 -8.7984086e-09 -452.66215 0 1502542 -452.66215 -452.66215 -1.8269559e-08 -1.4425275e-08 -1.6624498e-08 -2.3758903e-08 -452.66215 0 Loop time of 1.23551 on 1 procs for 1219 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 = -452.661343225 -452.662147209 -452.662147209 Force two-norm initial, final = 0.419912 3.53526e-11 Force max component initial, final = 0.39852 2.52787e-11 Final line search alpha, max atom move = 1 2.52787e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9913 | 0.9913 | 0.9913 | 0.0 | 80.23 Neigh | 0.09715 | 0.09715 | 0.09715 | 0.0 | 7.86 Comm | 0.038465 | 0.038465 | 0.038465 | 0.0 | 3.11 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.10 Other | | 0.1071 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 228 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502542 -452.70675 -452.70675 -166.17058 4.1096675 -55.29597 -447.32545 -452.70675 0 1502600 -452.70788 -452.70788 12.613892 18.816543 18.673267 0.35186478 -452.70788 0 1502700 -452.70793 -452.70793 4.7924328 6.4775251 -2.9014955 10.801269 -452.70793 0 1502800 -452.70793 -452.70793 -0.49219214 -2.3976783 -0.20372223 1.1248241 -452.70793 0 1502900 -452.70793 -452.70793 1.8691645 0.98799571 1.2908087 3.3286892 -452.70793 0 1503000 -452.70793 -452.70793 0.04687473 0.076408604 -0.47157866 0.53579424 -452.70793 0 1503100 -452.70793 -452.70793 0.0025561937 0.014938132 -0.0053656137 -0.0019039377 -452.70793 0 1503200 -452.70793 -452.70793 0.00056359005 -0.00028470277 0.0023932948 -0.0004178219 -452.70793 0 1503300 -452.70793 -452.70793 -5.3277713e-05 -0.00052890135 -0.00048111203 0.00085018024 -452.70793 0 1503334 -452.70793 -452.70793 -6.6679684e-05 -8.7963683e-05 -4.0637523e-05 -7.1437847e-05 -452.70793 0 Loop time of 0.846477 on 1 procs for 792 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 = -452.706748304 -452.707934948 -452.707934948 Force two-norm initial, final = 0.496922 1.31222e-07 Force max component initial, final = 0.475852 9.35539e-08 Final line search alpha, max atom move = 1 9.35539e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67648 | 0.67648 | 0.67648 | 0.0 | 79.92 Neigh | 0.073982 | 0.073982 | 0.073982 | 0.0 | 8.74 Comm | 0.025714 | 0.025714 | 0.025714 | 0.0 | 3.04 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.09 Other | | 0.06934 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 168 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503334 -452.75779 -452.75779 -127.40583 62.736292 22.265517 -467.2193 -452.75779 0 1503400 -452.7592 -452.7592 -104.68014 -115.47908 -129.90508 -68.65627 -452.7592 0 1503500 -452.75929 -452.75929 -1.4627416 -3.128436 -3.8848907 2.6251019 -452.75929 0 1503600 -452.75929 -452.75929 0.086132532 1.2346793 -0.018937592 -0.95734411 -452.75929 0 1503700 -452.75929 -452.75929 -0.31102026 -0.4390747 0.2481578 -0.7421439 -452.75929 0 1503766 -452.75929 -452.75929 0.076891804 0.082702713 0.093210308 0.054762392 -452.75929 0 Loop time of 0.515624 on 1 procs for 432 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 = -452.757792647 -452.759286966 -452.759286966 Force two-norm initial, final = 0.521191 0.000157372 Force max component initial, final = 0.49696 9.91237e-05 Final line search alpha, max atom move = 1 9.91237e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38237 | 0.38237 | 0.38237 | 0.0 | 74.16 Neigh | 0.076467 | 0.076467 | 0.076467 | 0.0 | 14.83 Comm | 0.016809 | 0.016809 | 0.016809 | 0.0 | 3.26 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.10 Other | | 0.0394 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 174 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503766 -452.81954 -452.81954 -244.16368 -172.75709 118.51827 -678.2522 -452.81954 0 1503800 -452.82278 -452.82278 -21.16531 -1.729194 1.1994039 -62.966141 -452.82278 0 1503900 -452.82351 -452.82351 -21.482643 -25.381487 -25.44139 -13.625051 -452.82351 0 1504000 -452.82372 -452.82372 13.861935 17.368203 9.0945254 15.123077 -452.82372 0 1504100 -452.82373 -452.82373 3.9089054 -0.26657773 8.1087764 3.8845176 -452.82373 0 1504200 -452.82373 -452.82373 -4.6810531 -5.0208385 -2.003362 -7.0189588 -452.82373 0 1504300 -452.82373 -452.82373 -3.7930452 -4.6636289 -1.9771119 -4.7383949 -452.82373 0 1504400 -452.82373 -452.82373 0.063595301 0.011964564 0.015206682 0.16361466 -452.82373 0 1504500 -452.82373 -452.82373 0.00025352429 0.0072340522 -0.017886439 0.01141296 -452.82373 0 1504600 -452.82373 -452.82373 0.0006955343 9.1975418e-05 0.0011130964 0.00088153107 -452.82373 0 1504700 -452.82373 -452.82373 2.6715963e-06 0.0001645142 -0.00016956957 1.3070161e-05 -452.82373 0 1504800 -452.82373 -452.82373 -1.8136208e-06 -3.9123673e-06 -7.4919746e-07 -7.7929759e-07 -452.82373 0 1504900 -452.82373 -452.82373 5.3716195e-08 2.2805218e-07 1.7260467e-07 -2.3950827e-07 -452.82373 0 1504958 -452.82373 -452.82373 -2.8063696e-08 3.3325444e-09 -3.5492979e-08 -5.2030652e-08 -452.82373 0 Loop time of 1.54689 on 1 procs for 1192 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 = -452.81954481 -452.823733217 -452.823733217 Force two-norm initial, final = 0.776649 7.13252e-11 Force max component initial, final = 0.721339 5.53551e-11 Final line search alpha, max atom move = 1 5.53551e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2104 | 1.2104 | 1.2104 | 0.0 | 78.24 Neigh | 0.16284 | 0.16284 | 0.16284 | 0.0 | 10.53 Comm | 0.044474 | 0.044474 | 0.044474 | 0.0 | 2.88 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.09 Other | | 0.1276 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 360 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504958 -452.91051 -452.91051 -528.74999 -252.80205 -198.804 -1134.6439 -452.91051 0 1505000 -452.91631 -452.91631 -37.790972 -42.01885 -38.228506 -33.12556 -452.91631 0 1505100 -452.91675 -452.91675 -58.478796 -113.39826 -54.86935 -7.1687772 -452.91675 0 1505200 -452.91686 -452.91686 -2.1478131 -7.8347655 9.98814 -8.5968139 -452.91686 0 1505300 -452.91686 -452.91686 -4.4181258 -3.342682 -1.0845815 -8.8271138 -452.91686 0 1505400 -452.91687 -452.91687 -0.45498087 -0.015491947 -0.015858178 -1.3335925 -452.91687 0 1505500 -452.91687 -452.91687 1.0026644 0.50624109 2.320596 0.18115608 -452.91687 0 1505600 -452.91688 -452.91688 -0.50363395 -1.5237282 -0.23612351 0.24894987 -452.91688 0 1505700 -452.91688 -452.91688 0.0043078352 0.030745412 -0.0069587464 -0.01086316 -452.91688 0 1505800 -452.91688 -452.91688 -0.0169439 0.019464259 -0.054626168 -0.015669791 -452.91688 0 1505900 -452.91688 -452.91688 -0.00073207063 -0.0018063154 -0.00020365985 -0.00018623663 -452.91688 0 1506000 -452.91688 -452.91688 -0.00042061221 0.00019072904 -0.00075480398 -0.00069776169 -452.91688 0 1506100 -452.91688 -452.91688 -3.2293036e-06 -3.7078421e-06 -9.2733396e-07 -5.0527348e-06 -452.91688 0 1506200 -452.91688 -452.91688 -1.297609e-07 -1.864076e-07 -6.0423173e-08 -1.4245194e-07 -452.91688 0 1506226 -452.91688 -452.91688 -1.5255711e-09 -3.3769312e-10 7.5521981e-10 -4.99424e-09 -452.91688 0 Loop time of 1.49348 on 1 procs for 1268 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 = -452.910506235 -452.91687633 -452.91687633 Force two-norm initial, final = 1.27957 7.71703e-12 Force max component initial, final = 1.20633 5.31164e-12 Final line search alpha, max atom move = 1 5.31164e-12 Iterations, force evaluations = 1268 2545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0689 | 1.0689 | 1.0689 | 0.0 | 71.57 Neigh | 0.24063 | 0.24063 | 0.24063 | 0.0 | 16.11 Comm | 0.051215 | 0.051215 | 0.051215 | 0.0 | 3.43 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.02 Modify | 0.0015018 | 0.0015018 | 0.0015018 | 0.0 | 0.10 Other | | 0.1309 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 411 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506226 -453.00747 -453.00747 -294.47927 -26.441215 -142.76082 -714.23576 -453.00747 0 1506300 -453.01074 -453.01074 3.6006368 12.584871 11.96124 -13.7442 -453.01074 0 1506400 -453.01084 -453.01084 0.13226981 0.11500931 0.12252748 0.15927266 -453.01084 0 1506500 -453.01085 -453.01085 -6.0580088 -6.2316251 -6.2289335 -5.7134678 -453.01085 0 1506600 -453.01085 -453.01085 -0.45241744 -0.79500916 -0.40176351 -0.16047965 -453.01085 0 1506700 -453.01085 -453.01085 0.011478298 -0.018670445 -0.020544703 0.073650042 -453.01085 0 1506800 -453.01085 -453.01085 -0.0012685254 -0.00028100575 0.0023968252 -0.0059213958 -453.01085 0 1506858 -453.01085 -453.01085 0.0006890744 0.0008149518 -0.00022361251 0.0014758839 -453.01085 0 Loop time of 0.803794 on 1 procs for 632 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.007467596 -453.010846566 -453.010846566 Force two-norm initial, final = 0.803881 1.87286e-06 Force max component initial, final = 0.759105 1.56901e-06 Final line search alpha, max atom move = 1 1.56901e-06 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52323 | 0.52323 | 0.52323 | 0.0 | 65.09 Neigh | 0.17756 | 0.17756 | 0.17756 | 0.0 | 22.09 Comm | 0.038015 | 0.038015 | 0.038015 | 0.0 | 4.73 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.09 Other | | 0.06413 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 199 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506858 -453.09409 -453.09409 -122.64556 54.86747 11.018457 -433.8226 -453.09409 0 1506900 -453.09596 -453.09596 199.8877 198.65385 187.11364 213.89562 -453.09596 0 1507000 -453.09614 -453.09614 1.4248306 15.669679 1.7973918 -13.192579 -453.09614 0 1507100 -453.09616 -453.09616 -0.55409556 -0.84773558 -0.84373405 0.029182965 -453.09616 0 1507200 -453.09616 -453.09616 0.14380073 0.061261971 0.72923663 -0.35909642 -453.09616 0 1507300 -453.09616 -453.09616 0.060254722 0.056121903 0.056303736 0.068338525 -453.09616 0 1507391 -453.09616 -453.09616 0.0019190698 0.0044748874 -0.0018320127 0.0031143346 -453.09616 0 Loop time of 0.753579 on 1 procs for 533 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 = -453.094090992 -453.096157604 -453.096157604 Force two-norm initial, final = 0.496745 7.13805e-06 Force max component initial, final = 0.460991 4.75368e-06 Final line search alpha, max atom move = 1 4.75368e-06 Iterations, force evaluations = 533 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52854 | 0.52854 | 0.52854 | 0.0 | 70.14 Neigh | 0.12719 | 0.12719 | 0.12719 | 0.0 | 16.88 Comm | 0.024665 | 0.024665 | 0.024665 | 0.0 | 3.27 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.09 Other | | 0.07242 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 260 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507391 -453.16702 -453.16702 -39.351755 131.50204 -171.48987 -78.067439 -453.16702 0 1507400 -453.1681 -453.1681 63.973368 56.250121 64.302257 71.367727 -453.1681 0 1507500 -453.16833 -453.16833 0.95485603 0.049624113 -0.030925917 2.8458699 -453.16833 0 1507600 -453.16835 -453.16835 -7.5957472 -8.4977531 -8.4292315 -5.8602569 -453.16835 0 1507700 -453.16836 -453.16836 0.51626499 0.042007523 -0.00090282211 1.5076903 -453.16836 0 1507800 -453.16836 -453.16836 -7.1855637 -4.6505381 -9.8993903 -7.0067627 -453.16836 0 1507900 -453.16837 -453.16837 1.3610268 -0.67274069 -0.8327962 5.5886174 -453.16837 0 1508000 -453.16837 -453.16837 -0.0094062688 -0.0064817862 0.0027291848 -0.024466205 -453.16837 0 1508100 -453.16837 -453.16837 7.633224e-05 -0.00066628932 0.00057807384 0.0003172122 -453.16837 0 1508200 -453.16837 -453.16837 -1.8807432e-05 -3.365934e-05 -2.1115019e-05 -1.6479371e-06 -453.16837 0 1508300 -453.16837 -453.16837 9.3604407e-07 -3.0917275e-07 1.0147519e-06 2.102553e-06 -453.16837 0 1508400 -453.16837 -453.16837 -2.7745375e-07 -2.7241406e-07 -1.982183e-07 -3.6172888e-07 -453.16837 0 1508500 -453.16837 -453.16837 -2.6631084e-08 2.7496592e-08 -6.8087507e-08 -3.9302338e-08 -453.16837 0 1508585 -453.16837 -453.16837 6.4638906e-09 9.9759521e-09 1.1676752e-08 -2.2610328e-09 -453.16837 0 Loop time of 1.78969 on 1 procs for 1194 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 = -453.167017033 -453.168370469 -453.168370469 Force two-norm initial, final = 0.288012 1.66128e-11 Force max component initial, final = 0.182208 1.24083e-11 Final line search alpha, max atom move = 1 1.24083e-11 Iterations, force evaluations = 1194 2411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3936 | 1.3936 | 1.3936 | 0.0 | 77.87 Neigh | 0.1712 | 0.1712 | 0.1712 | 0.0 | 9.57 Comm | 0.046043 | 0.046043 | 0.046043 | 0.0 | 2.57 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.013693 | 0.013693 | 0.013693 | 0.0 | 0.77 Other | | 0.1649 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 302 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508585 -453.22623 -453.22623 -87.394424 80.594786 -252.14377 -90.634293 -453.22623 0 1508600 -453.22716 -453.22716 -49.964663 -38.261505 -65.735211 -45.897273 -453.22716 0 1508700 -453.22732 -453.22732 -9.0198435 6.80824 6.0099519 -39.877722 -453.22732 0 1508800 -453.22735 -453.22735 -16.1195 -9.5765274 -9.7232202 -29.058753 -453.22735 0 1508900 -453.22738 -453.22738 0.067353532 1.3790121 -1.5628916 0.38594003 -453.22738 0 1509000 -453.22738 -453.22738 1.1873704 1.7351957 0.81655374 1.0103617 -453.22738 0 1509100 -453.22738 -453.22738 -1.3572661 -1.1918989 -0.96742801 -1.9124714 -453.22738 0 1509200 -453.22738 -453.22738 -0.10194805 -0.12302594 -0.12947544 -0.05334278 -453.22738 0 1509300 -453.22738 -453.22738 -0.0017989403 0.037356227 -0.041881173 -0.00087187525 -453.22738 0 1509312 -453.22738 -453.22738 -0.00052423468 2.7861726e-05 -0.0015067324 -9.3833317e-05 -453.22738 0 Loop time of 1.02282 on 1 procs for 727 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 = -453.226225296 -453.227383476 -453.227383476 Force two-norm initial, final = 0.325375 9.85693e-06 Force max component initial, final = 0.267887 3.11022e-06 Final line search alpha, max atom move = 1 3.11022e-06 Iterations, force evaluations = 727 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71888 | 0.71888 | 0.71888 | 0.0 | 70.28 Neigh | 0.1847 | 0.1847 | 0.1847 | 0.0 | 18.06 Comm | 0.042811 | 0.042811 | 0.042811 | 0.0 | 4.19 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.09 Other | | 0.07533 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 264 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509312 -453.26263 -453.26263 -479.08367 -426.14797 -308.58066 -702.52237 -453.26263 0 1509400 -453.2648 -453.2648 4.7160375 65.02185 0.49281412 -51.366551 -453.2648 0 1509500 -453.26488 -453.26488 -14.771213 -13.182285 -36.552349 5.4209953 -453.26488 0 1509600 -453.26491 -453.26491 -1.4048793 -1.7361696 0.68120965 -3.1596778 -453.26491 0 1509700 -453.26492 -453.26492 -0.30180998 0.13372618 0.09482379 -1.1339799 -453.26492 0 1509800 -453.26492 -453.26492 0.21422479 0.2628908 0.28899276 0.090790805 -453.26492 0 1509900 -453.26492 -453.26492 -0.022588993 0.019263965 -0.0010709057 -0.085960038 -453.26492 0 1510000 -453.26492 -453.26492 0.0057656474 0.18789295 -0.042038872 -0.12855714 -453.26492 0 1510100 -453.26492 -453.26492 -0.015111904 -0.0081487285 -0.020232919 -0.016954066 -453.26492 0 1510200 -453.26492 -453.26492 -0.00033304781 -0.00076722481 -0.00019818727 -3.3731356e-05 -453.26492 0 1510214 -453.26492 -453.26492 -0.00044166246 0.0012810875 -0.0012215772 -0.0013844977 -453.26492 0 Loop time of 1.37305 on 1 procs for 902 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 = -453.262634367 -453.264916859 -453.264916859 Force two-norm initial, final = 0.946098 2.46184e-06 Force max component initial, final = 0.746361 1.47092e-06 Final line search alpha, max atom move = 1 1.47092e-06 Iterations, force evaluations = 902 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97987 | 0.97987 | 0.97987 | 0.0 | 71.36 Neigh | 0.27918 | 0.27918 | 0.27918 | 0.0 | 20.33 Comm | 0.034573 | 0.034573 | 0.034573 | 0.0 | 2.52 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.07 Other | | 0.07832 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 347 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510214 -453.2824 -453.2824 -234.68327 -291.0619 -128.38623 -284.60167 -453.2824 0 1510300 -453.2828 -453.2828 -3.5341941 -2.3536613 -2.1668305 -6.0820905 -453.2828 0 1510400 -453.28281 -453.28281 -0.96909458 -1.0243281 -1.2328425 -0.65011311 -453.28281 0 1510500 -453.28281 -453.28281 -0.51190134 -0.9467925 -0.61552236 0.026610833 -453.28281 0 1510600 -453.28281 -453.28281 -1.0242773 -1.124833 -0.52509225 -1.4229065 -453.28281 0 1510700 -453.28281 -453.28281 0.094622662 0.063727792 0.022480247 0.19765995 -453.28281 0 1510800 -453.28281 -453.28281 8.1000692e-05 -4.8127403e-05 0.00030374906 -1.2619587e-05 -453.28281 0 1510830 -453.28281 -453.28281 0.00028036724 0.00022401876 0.0002729686 0.00034411437 -453.28281 0 Loop time of 1.04459 on 1 procs for 616 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 = -453.282395161 -453.282812441 -453.282812441 Force two-norm initial, final = 0.459363 5.63059e-07 Force max component initial, final = 0.309147 3.65483e-07 Final line search alpha, max atom move = 1 3.65483e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68943 | 0.68943 | 0.68943 | 0.0 | 66.00 Neigh | 0.16338 | 0.16338 | 0.16338 | 0.0 | 15.64 Comm | 0.039342 | 0.039342 | 0.039342 | 0.0 | 3.77 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.06 Other | | 0.1517 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 171 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510830 -453.27551 -453.27551 2.7009602 -177.38361 65.156714 120.32978 -453.27551 0 1510900 -453.27578 -453.27578 15.164136 0.9382133 50.272517 -5.7183221 -453.27578 0 1511000 -453.27581 -453.27581 43.711729 46.209592 43.796549 41.129045 -453.27581 0 1511100 -453.27584 -453.27584 2.4106954 10.266129 13.359339 -16.393382 -453.27584 0 1511200 -453.27584 -453.27584 0.98856927 0.42466325 0.26888517 2.2721594 -453.27584 0 1511300 -453.27584 -453.27584 0.093921987 0.15721547 0.14568552 -0.02113503 -453.27584 0 1511400 -453.27584 -453.27584 -0.0061970871 -0.019593718 0.0066846242 -0.0056821671 -453.27584 0 1511405 -453.27584 -453.27584 0.019410993 0.02765859 0.023558895 0.0070154949 -453.27584 0 Loop time of 1.01038 on 1 procs for 575 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 = -453.27551136 -453.275844654 -453.275844654 Force two-norm initial, final = 0.240144 5.66936e-05 Force max component initial, final = 0.188384 2.93817e-05 Final line search alpha, max atom move = 1 2.93817e-05 Iterations, force evaluations = 575 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68792 | 0.68792 | 0.68792 | 0.0 | 68.08 Neigh | 0.18584 | 0.18584 | 0.18584 | 0.0 | 18.39 Comm | 0.045134 | 0.045134 | 0.045134 | 0.0 | 4.47 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.06 Other | | 0.09076 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 288 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511405 -453.24662 -453.24662 -7.1231715 -167.79186 75.986713 70.435629 -453.24662 0 1511500 -453.24747 -453.24747 -52.524512 -60.712727 -78.576005 -18.284806 -453.24747 0 1511600 -453.24756 -453.24756 -35.22022 -48.660719 -49.544292 -7.4556484 -453.24756 0 1511700 -453.24759 -453.24759 -13.948936 -12.815472 -9.8904561 -19.140878 -453.24759 0 1511800 -453.2476 -453.2476 -11.372292 -17.114815 -17.444699 0.4426373 -453.2476 0 1511900 -453.2476 -453.2476 -1.8551066 -0.53574748 -0.45197096 -4.5776013 -453.2476 0 1512000 -453.24761 -453.24761 12.261738 8.1663371 7.6696696 20.949208 -453.24761 0 1512100 -453.24761 -453.24761 -1.4300386 -0.29637188 -0.030258468 -3.9634854 -453.24761 0 1512200 -453.24762 -453.24762 -13.546926 -4.4408315 -12.651319 -23.548626 -453.24762 0 1512294 -453.24763 -453.24763 0.062006994 0.062045417 0.040906622 0.083068943 -453.24763 0 Loop time of 1.4622 on 1 procs for 889 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 = -453.246623211 -453.247626693 -453.247626693 Force two-norm initial, final = 0.228752 0.000166093 Force max component initial, final = 0.178205 8.82285e-05 Final line search alpha, max atom move = 1 8.82285e-05 Iterations, force evaluations = 889 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88387 | 0.88387 | 0.88387 | 0.0 | 60.45 Neigh | 0.3786 | 0.3786 | 0.3786 | 0.0 | 25.89 Comm | 0.087744 | 0.087744 | 0.087744 | 0.0 | 6.00 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.08 Other | | 0.1107 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 568 Dangerous builds = 418 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512294 -453.20319 -453.20319 -20.051048 -142.86227 58.720171 23.988956 -453.20319 0 1512300 -453.20346 -453.20346 56.886962 -26.519462 202.9772 -5.7968532 -453.20346 0 1512400 -453.20351 -453.20351 -0.37202065 0.18379273 0.3759178 -1.6757725 -453.20351 0 1512500 -453.20352 -453.20352 -0.23573807 0.69421251 1.2526281 -2.6540548 -453.20352 0 1512600 -453.20352 -453.20352 0.63385207 0.76248629 0.59731671 0.54175322 -453.20352 0 1512700 -453.20352 -453.20352 -0.22843642 0.20443842 -0.18892723 -0.70082045 -453.20352 0 1512800 -453.20352 -453.20352 -0.15433063 -0.10470932 -0.14776403 -0.21051852 -453.20352 0 1512900 -453.20352 -453.20352 0.035179707 0.024517134 0.016906217 0.064115772 -453.20352 0 1513000 -453.20352 -453.20352 -0.01686625 -0.018910243 -0.014339822 -0.017348685 -453.20352 0 1513070 -453.20352 -453.20352 -0.0011513969 -0.001535698 -0.0015035347 -0.00041495797 -453.20352 0 Loop time of 1.05124 on 1 procs for 776 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 = -453.20319492 -453.203517436 -453.203517436 Force two-norm initial, final = 0.184804 2.78113e-06 Force max component initial, final = 0.151715 1.63112e-06 Final line search alpha, max atom move = 1 1.63112e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87394 | 0.87394 | 0.87394 | 0.0 | 83.13 Neigh | 0.044212 | 0.044212 | 0.044212 | 0.0 | 4.21 Comm | 0.054701 | 0.054701 | 0.054701 | 0.0 | 5.20 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.08 Other | | 0.07742 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 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 : 1513070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513070 -453.1506 -453.1506 2.0486425 -92.58602 51.039967 47.69198 -453.1506 0 1513100 -453.15116 -453.15116 -33.765428 -39.250087 -41.251758 -20.79444 -453.15116 0 1513200 -453.15119 -453.15119 0.35690174 -0.46653202 -4.4572965 5.9945338 -453.15119 0 1513300 -453.15119 -453.15119 -2.0649324 -7.700332 1.5840979 -0.078563082 -453.15119 0 1513400 -453.1512 -453.1512 0.58991393 -2.8601611 1.0775143 3.5523886 -453.1512 0 1513500 -453.1512 -453.1512 -2.3522218 -1.0399272 -1.037756 -4.9789821 -453.1512 0 1513600 -453.1512 -453.1512 -0.089585225 -0.13591374 -0.041033782 -0.091808154 -453.1512 0 1513700 -453.1512 -453.1512 -0.011021737 -0.0083210322 -0.0068379811 -0.017906198 -453.1512 0 1513724 -453.1512 -453.1512 -0.0039324117 -0.0034364252 -0.00057925899 -0.0077815509 -453.1512 0 Loop time of 1.08786 on 1 procs for 654 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 = -453.150598513 -453.151202335 -453.151202335 Force two-norm initial, final = 0.164773 1.50892e-05 Force max component initial, final = 0.0983245 8.2636e-06 Final line search alpha, max atom move = 1 8.2636e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87544 | 0.87544 | 0.87544 | 0.0 | 80.47 Neigh | 0.09444 | 0.09444 | 0.09444 | 0.0 | 8.68 Comm | 0.038738 | 0.038738 | 0.038738 | 0.0 | 3.56 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.07 Other | | 0.07836 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3841 ave 3841 max 3841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 180 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513724 -453.09396 -453.09396 125.55909 -14.444944 99.142948 291.97927 -453.09396 0 1513800 -453.09495 -453.09495 3.8215478 1.6020443 -4.200437 14.063036 -453.09495 0 1513900 -453.09498 -453.09498 -2.5451501 -2.6651334 -2.2412549 -2.7290619 -453.09498 0 1514000 -453.09498 -453.09498 0.11453697 0.22807107 -0.11507172 0.23061156 -453.09498 0 1514100 -453.09498 -453.09498 0.24235693 0.23644019 0.22660706 0.26402355 -453.09498 0 1514200 -453.09498 -453.09498 -0.0038521726 -0.074753577 0.035510099 0.02768696 -453.09498 0 1514237 -453.09498 -453.09498 0.045373903 0.076826638 0.068110278 -0.0088152062 -453.09498 0 Loop time of 0.539868 on 1 procs for 513 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 = -453.09396165 -453.094978699 -453.094978699 Force two-norm initial, final = 0.354508 0.000110002 Force max component initial, final = 0.310079 8.16037e-05 Final line search alpha, max atom move = 1 8.16037e-05 Iterations, force evaluations = 513 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39771 | 0.39771 | 0.39771 | 0.0 | 73.67 Neigh | 0.063561 | 0.063561 | 0.063561 | 0.0 | 11.77 Comm | 0.017796 | 0.017796 | 0.017796 | 0.0 | 3.30 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.10 Other | | 0.06019 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 158 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 : 1514237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514237 -453.03822 -453.03822 212.96722 103.15499 122.62135 413.12532 -453.03822 0 1514300 -453.03949 -453.03949 -37.594827 -42.853189 -35.204879 -34.726412 -453.03949 0 1514400 -453.03954 -453.03954 6.1227617 16.360189 -5.8263662 7.834462 -453.03954 0 1514500 -453.03955 -453.03955 -5.2041642 -4.8571348 -2.583282 -8.1720759 -453.03955 0 1514600 -453.03955 -453.03955 0.42765049 0.2608276 0.30327619 0.71884767 -453.03955 0 1514700 -453.03955 -453.03955 -0.16577206 -0.15529308 -0.23973753 -0.10228557 -453.03955 0 1514800 -453.03955 -453.03955 -0.00012277526 -0.0035448944 -0.0027891617 0.0059657302 -453.03955 0 1514900 -453.03955 -453.03955 -4.4059781e-05 -0.00018033291 0.00016226747 -0.0001141139 -453.03955 0 1515000 -453.03955 -453.03955 4.0375079e-08 -1.5340514e-07 1.7687197e-07 9.765841e-08 -453.03955 0 1515006 -453.03955 -453.03955 9.5593293e-09 -5.3940476e-08 2.1102274e-07 -1.2840428e-07 -453.03955 0 Loop time of 0.985305 on 1 procs for 769 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 = -453.038216516 -453.039550413 -453.039550413 Force two-norm initial, final = 0.493287 5.689e-10 Force max component initial, final = 0.43877 2.24164e-10 Final line search alpha, max atom move = 1 2.24164e-10 Iterations, force evaluations = 769 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73542 | 0.73542 | 0.73542 | 0.0 | 74.64 Neigh | 0.13767 | 0.13767 | 0.13767 | 0.0 | 13.97 Comm | 0.043485 | 0.043485 | 0.043485 | 0.0 | 4.41 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.08 Other | | 0.06774 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 230 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515006 -452.9917 -452.9917 441.59842 572.18158 194.76023 557.85344 -452.9917 0 1515100 -452.99378 -452.99378 103.68596 58.88996 63.987721 188.18018 -452.99378 0 1515200 -452.99381 -452.99381 -2.5054567 -9.5421764 -9.5228576 11.548664 -452.99381 0 1515300 -452.99382 -452.99382 1.0758676 1.7240866 -0.66484348 2.1683597 -452.99382 0 1515400 -452.99382 -452.99382 -0.066434509 0.085257397 -0.12351461 -0.16104631 -452.99382 0 1515500 -452.99382 -452.99382 -0.041054725 -0.047832472 0.0073108968 -0.082642599 -452.99382 0 1515600 -452.99382 -452.99382 -0.07161143 -0.14453215 -0.01855431 -0.051747832 -452.99382 0 1515700 -452.99382 -452.99382 -0.011730851 -0.021710241 -0.01194942 -0.0015328914 -452.99382 0 1515800 -452.99382 -452.99382 -0.0001641482 0.0030889337 -0.0015994488 -0.0019819295 -452.99382 0 1515900 -452.99382 -452.99382 -4.83239e-05 -3.2540917e-05 -5.115136e-05 -6.1279422e-05 -452.99382 0 1516000 -452.99382 -452.99382 -2.5024678e-08 -8.3052007e-08 -8.4866827e-08 9.2844801e-08 -452.99382 0 1516100 -452.99382 -452.99382 1.8092043e-08 -7.7575901e-08 6.2208919e-08 6.9643112e-08 -452.99382 0 1516166 -452.99382 -452.99382 -3.6699099e-08 -3.6100528e-08 -8.4599851e-08 1.060308e-08 -452.99382 0 Loop time of 1.79145 on 1 procs for 1160 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 = -452.991702087 -452.99381658 -452.99381658 Force two-norm initial, final = 0.89161 1.00808e-10 Force max component initial, final = 0.607776 8.9901e-11 Final line search alpha, max atom move = 1 8.9901e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4335 | 1.4335 | 1.4335 | 0.0 | 80.02 Neigh | 0.15269 | 0.15269 | 0.15269 | 0.0 | 8.52 Comm | 0.065689 | 0.065689 | 0.065689 | 0.0 | 3.67 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0014412 | 0.0014412 | 0.0014412 | 0.0 | 0.08 Other | | 0.138 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 200 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516166 -452.95789 -452.95789 161.79917 49.72604 73.92055 361.75093 -452.95789 0 1516200 -452.9586 -452.9586 17.612152 1.661918 60.001801 -8.8272635 -452.9586 0 1516300 -452.95865 -452.95865 -1.3904778 0.74742221 1.343013 -6.2618685 -452.95865 0 1516400 -452.95865 -452.95865 0.7158193 0.20140316 1.4640004 0.48205439 -452.95865 0 1516500 -452.95865 -452.95865 0.60750683 0.59706515 0.98460384 0.24085149 -452.95865 0 1516600 -452.95865 -452.95865 -0.0012850436 0.0026652861 -0.011062682 0.0045422656 -452.95865 0 1516700 -452.95865 -452.95865 -0.0012961464 -0.0011158449 -0.0012572554 -0.0015153388 -452.95865 0 1516800 -452.95865 -452.95865 -0.00021506924 0.00019965116 -0.00035516455 -0.00048969434 -452.95865 0 1516838 -452.95865 -452.95865 -2.3919392e-05 -1.8217089e-05 4.2798648e-05 -9.6339736e-05 -452.95865 0 Loop time of 1.17716 on 1 procs for 672 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 = -452.957893787 -452.958653911 -452.958653911 Force two-norm initial, final = 0.409718 1.89144e-07 Force max component initial, final = 0.384342 1.02345e-07 Final line search alpha, max atom move = 1 1.02345e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86319 | 0.86319 | 0.86319 | 0.0 | 73.33 Neigh | 0.14674 | 0.14674 | 0.14674 | 0.0 | 12.47 Comm | 0.057084 | 0.057084 | 0.057084 | 0.0 | 4.85 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.07 Other | | 0.1092 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 188 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516838 -452.92736 -452.92736 181.98661 164.0382 52.622042 329.2996 -452.92736 0 1516900 -452.92789 -452.92789 -59.737792 -61.990494 -62.799229 -54.423653 -452.92789 0 1517000 -452.92792 -452.92792 1.3681983 3.0065302 1.2728075 -0.17474281 -452.92792 0 1517100 -452.92793 -452.92793 1.0920395 0.48301042 0.64625919 2.146849 -452.92793 0 1517200 -452.92793 -452.92793 -1.6207149 -0.9461343 -1.2536273 -2.6623832 -452.92793 0 1517300 -452.92793 -452.92793 -0.060430572 -0.065289945 0.041203259 -0.15720503 -452.92793 0 1517400 -452.92793 -452.92793 -0.0087015004 -0.0093748565 0.00068818326 -0.017417828 -452.92793 0 1517500 -452.92793 -452.92793 -0.029026278 -0.07361462 -0.015287149 0.0018229361 -452.92793 0 1517600 -452.92793 -452.92793 0.0013935573 0.002840972 0.00074420686 0.00059549303 -452.92793 0 1517673 -452.92793 -452.92793 0.00029911077 0.00010192161 0.0015134957 -0.00071808503 -452.92793 0 Loop time of 1.2137 on 1 procs for 835 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 = -452.927359014 -452.927930904 -452.927930904 Force two-norm initial, final = 0.40463 1.80143e-06 Force max component initial, final = 0.349896 1.60851e-06 Final line search alpha, max atom move = 1 1.60851e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96577 | 0.96577 | 0.96577 | 0.0 | 79.57 Neigh | 0.099853 | 0.099853 | 0.099853 | 0.0 | 8.23 Comm | 0.044055 | 0.044055 | 0.044055 | 0.0 | 3.63 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.09 Other | | 0.1028 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 206 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517673 -452.90956 -452.90956 348.61929 617.42316 50.581125 377.8536 -452.90956 0 1517700 -452.91031 -452.91031 -52.993772 -59.679444 -49.472446 -49.829425 -452.91031 0 1517800 -452.91039 -452.91039 23.222245 4.2236351 34.995644 30.447455 -452.91039 0 1517900 -452.9104 -452.9104 1.0560322 1.4133394 0.97142431 0.78333274 -452.9104 0 1518000 -452.9104 -452.9104 0.11063354 0.11122379 0.12559993 0.095076894 -452.9104 0 1518100 -452.9104 -452.9104 0.12454967 0.061208765 0.22999862 0.082441613 -452.9104 0 1518110 -452.9104 -452.9104 0.02786874 0.0035384348 0.027780424 0.052287363 -452.9104 0 Loop time of 0.76468 on 1 procs for 437 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 = -452.909563958 -452.910402615 -452.910402615 Force two-norm initial, final = 0.776959 0.000110358 Force max component initial, final = 0.656109 5.55702e-05 Final line search alpha, max atom move = 1 5.55702e-05 Iterations, force evaluations = 437 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44907 | 0.44907 | 0.44907 | 0.0 | 58.73 Neigh | 0.17426 | 0.17426 | 0.17426 | 0.0 | 22.79 Comm | 0.046668 | 0.046668 | 0.046668 | 0.0 | 6.10 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.07 Other | | 0.09406 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 166 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518110 -452.89986 -452.89986 56.092663 -2.8806763 4.8226101 166.33606 -452.89986 0 1518200 -452.89999 -452.89999 -5.7480132 -3.2109404 -2.7752138 -11.257885 -452.89999 0 1518300 -452.89999 -452.89999 -2.9034543 -3.4576509 -9.0811863 3.8284741 -452.89999 0 1518400 -452.9 -452.9 -2.0664549 -0.54672015 -1.5622205 -4.0904239 -452.9 0 1518500 -452.9 -452.9 1.532409 1.4399112 2.1625848 0.99473096 -452.9 0 1518600 -452.9 -452.9 0.11232768 0.24399361 -0.014284052 0.10727349 -452.9 0 1518659 -452.9 -452.9 0.011399936 0.0062210933 0.0087292733 0.019249443 -452.9 0 Loop time of 0.975781 on 1 procs for 549 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 = -452.899863069 -452.899999647 -452.899999647 Force two-norm initial, final = 0.179557 4.19523e-05 Force max component initial, final = 0.176793 2.04581e-05 Final line search alpha, max atom move = 1 2.04581e-05 Iterations, force evaluations = 549 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66568 | 0.66568 | 0.66568 | 0.0 | 68.22 Neigh | 0.17836 | 0.17836 | 0.17836 | 0.0 | 18.28 Comm | 0.036136 | 0.036136 | 0.036136 | 0.0 | 3.70 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.06 Other | | 0.09491 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 206 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518659 -452.89597 -452.89597 -216.80435 -636.22551 -28.628632 14.441083 -452.89597 0 1518700 -452.89633 -452.89633 8.3320642 6.6960444 5.9916 12.308548 -452.89633 0 1518800 -452.89634 -452.89634 -0.20510675 -0.1960916 0.1076394 -0.52686804 -452.89634 0 1518900 -452.89634 -452.89634 0.051718084 0.061592968 0.062956055 0.030605229 -452.89634 0 1519000 -452.89634 -452.89634 -0.1770523 -0.0065513945 -0.24927868 -0.27532684 -452.89634 0 1519100 -452.89634 -452.89634 1.0997683e-05 3.0974669e-06 8.3501298e-06 2.1545452e-05 -452.89634 0 1519200 -452.89634 -452.89634 -3.6245603e-07 -5.3764964e-07 -4.523052e-07 -9.7413237e-08 -452.89634 0 Loop time of 0.792753 on 1 procs for 541 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 = -452.895973965 -452.896337068 -452.896337068 Force two-norm initial, final = 0.680408 2.4186e-09 Force max component initial, final = 0.676249 6.69334e-10 Final line search alpha, max atom move = 1 6.69334e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61383 | 0.61383 | 0.61383 | 0.0 | 77.43 Neigh | 0.020942 | 0.020942 | 0.020942 | 0.0 | 2.64 Comm | 0.017933 | 0.017933 | 0.017933 | 0.0 | 2.26 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.08 Other | | 0.1393 | | | 17.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 1519200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519200 -452.90761 -452.90761 34.465702 -145.2936 2.1250256 246.56568 -452.90761 0 1519300 -452.90806 -452.90806 -17.973555 -10.725991 -24.941318 -18.253354 -452.90806 0 1519400 -452.9081 -452.9081 -3.7592927 0.21080064 0.91482323 -12.403502 -452.9081 0 1519500 -452.90811 -452.90811 -1.1631516 -1.4853957 -0.66952731 -1.3345319 -452.90811 0 1519600 -452.90811 -452.90811 -0.37119123 1.941939 1.481662 -4.5371747 -452.90811 0 1519700 -452.90812 -452.90812 0.31026407 1.1817202 -1.3307656 1.0798376 -452.90812 0 1519800 -452.90812 -452.90812 -3.0841222 -7.5037745 0.4251472 -2.1737392 -452.90812 0 1519900 -452.90812 -452.90812 -0.32497691 -0.37112381 -0.13228082 -0.47152611 -452.90812 0 1520000 -452.90812 -452.90812 0.04413162 0.037558491 0.053473876 0.041362493 -452.90812 0 1520100 -452.90812 -452.90812 -0.012824027 0.0099544746 -0.033020024 -0.01540653 -452.90812 0 1520163 -452.90812 -452.90812 0.0036893945 0.0036081308 0.0040603442 0.0033997086 -452.90812 0 Loop time of 1.47023 on 1 procs for 963 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 = -452.907606279 -452.90812029 -452.90812029 Force two-norm initial, final = 0.310307 8.01199e-06 Force max component initial, final = 0.262047 4.31581e-06 Final line search alpha, max atom move = 1 4.31581e-06 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98937 | 0.98937 | 0.98937 | 0.0 | 67.29 Neigh | 0.22704 | 0.22704 | 0.22704 | 0.0 | 15.44 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 7.46 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.07 Other | | 0.1429 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 244 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520163 -452.92594 -452.92594 -42.47629 144.97284 -57.138692 -215.26302 -452.92594 0 1520200 -452.92659 -452.92659 -15.924158 -3.7291175 0.91749254 -44.96085 -452.92659 0 1520300 -452.92673 -452.92673 -37.029687 -40.320547 -37.705837 -33.062678 -452.92673 0 1520400 -452.92675 -452.92675 -18.192632 -1.3887783 -27.371776 -25.817342 -452.92675 0 1520500 -452.92678 -452.92678 -1.4200185 -0.55944736 -0.28020157 -3.4204067 -452.92678 0 1520600 -452.92679 -452.92679 7.4053508 10.624108 11.703409 -0.11146478 -452.92679 0 1520700 -452.9268 -452.9268 -1.0984168 -0.44962089 -0.21320153 -2.6324279 -452.9268 0 1520800 -452.92681 -452.92681 -10.280826 -1.7721235 -13.972906 -15.097448 -452.92681 0 1520900 -452.92681 -452.92681 -0.0085596192 0.032733484 -0.011865663 -0.046546679 -452.92681 0 1521000 -452.92681 -452.92681 0.010452164 0.026682693 0.010432617 -0.0057588173 -452.92681 0 1521023 -452.92681 -452.92681 -0.033274354 -0.072381699 0.014606801 -0.042048163 -452.92681 0 Loop time of 1.30864 on 1 procs for 860 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 = -452.925940354 -452.926806198 -452.926806198 Force two-norm initial, final = 0.296661 9.05235e-05 Force max component initial, final = 0.228796 7.69168e-05 Final line search alpha, max atom move = 1 7.69168e-05 Iterations, force evaluations = 860 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84852 | 0.84852 | 0.84852 | 0.0 | 64.84 Neigh | 0.28131 | 0.28131 | 0.28131 | 0.0 | 21.50 Comm | 0.056716 | 0.056716 | 0.056716 | 0.0 | 4.33 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.08 Other | | 0.1208 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 470 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521023 -452.95324 -452.95324 -314.29 -708.19636 -170.39281 -64.280838 -452.95324 0 1521100 -452.95491 -452.95491 -11.416841 -6.116891 -8.0967737 -20.036858 -452.95491 0 1521200 -452.95496 -452.95496 2.5511758 -6.5077557 -4.6149664 18.776249 -452.95496 0 1521300 -452.95497 -452.95497 1.0136196 -1.2642046 -1.9053686 6.2104321 -452.95497 0 1521400 -452.95497 -452.95497 3.4794902 3.2220263 3.215813 4.0006312 -452.95497 0 1521500 -452.95499 -452.95499 -0.092533683 -0.42426946 -0.40354971 0.55021812 -452.95499 0 1521600 -452.95499 -452.95499 0.304765 0.72181832 0.098787785 0.093688905 -452.95499 0 1521667 -452.95499 -452.95499 -0.0016083047 -0.0045475835 -0.00051606129 0.0002387306 -452.95499 0 Loop time of 0.921765 on 1 procs for 644 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 = -452.953244736 -452.954992926 -452.954992926 Force two-norm initial, final = 0.792434 8.25637e-06 Force max component initial, final = 0.752716 4.83505e-06 Final line search alpha, max atom move = 1 4.83505e-06 Iterations, force evaluations = 644 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62133 | 0.62133 | 0.62133 | 0.0 | 67.41 Neigh | 0.15562 | 0.15562 | 0.15562 | 0.0 | 16.88 Comm | 0.027917 | 0.027917 | 0.027917 | 0.0 | 3.03 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.08 Other | | 0.116 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 280 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521667 -452.99157 -452.99157 -377.45784 -238.73476 -195.94531 -697.69345 -452.99157 0 1521700 -452.99363 -452.99363 -68.939272 -90.923368 -131.17434 15.279891 -452.99363 0 1521800 -452.99385 -452.99385 18.172091 23.568568 32.926123 -1.9784174 -452.99385 0 1521900 -452.99388 -452.99388 1.1489121 1.2750885 1.129433 1.0422148 -452.99388 0 1522000 -452.99388 -452.99388 5.4639826 2.2891891 10.127499 3.9752593 -452.99388 0 1522100 -452.99388 -452.99388 1.7643731 2.0050563 2.3610296 0.92703358 -452.99388 0 1522200 -452.99389 -452.99389 0.2421759 0.29167935 -0.13900464 0.57385299 -452.99389 0 1522300 -452.99389 -452.99389 0.097630581 0.19775687 -0.2658683 0.36100317 -452.99389 0 1522400 -452.99389 -452.99389 0.0265781 0.022991426 -0.020231644 0.076974516 -452.99389 0 1522500 -452.99389 -452.99389 0.00062521924 0.0027802939 -0.0034299318 0.0025252956 -452.99389 0 1522600 -452.99389 -452.99389 0.00038778922 0.00045705502 0.00022738805 0.00047892461 -452.99389 0 1522700 -452.99389 -452.99389 3.4502341e-06 1.2496315e-05 -7.199756e-06 5.0541433e-06 -452.99389 0 1522800 -452.99389 -452.99389 1.3590705e-07 1.7345628e-07 9.6976907e-08 1.3728797e-07 -452.99389 0 1522855 -452.99389 -452.99389 7.3023333e-08 8.5396313e-08 6.2073166e-08 7.160052e-08 -452.99389 0 Loop time of 2.00442 on 1 procs for 1188 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 = -452.991569883 -452.993889025 -452.993889025 Force two-norm initial, final = 0.826797 1.41556e-10 Force max component initial, final = 0.741427 9.07299e-11 Final line search alpha, max atom move = 1 9.07299e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4361 | 1.4361 | 1.4361 | 0.0 | 71.65 Neigh | 0.28654 | 0.28654 | 0.28654 | 0.0 | 14.30 Comm | 0.053312 | 0.053312 | 0.053312 | 0.0 | 2.66 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.017373 | 0.017373 | 0.017373 | 0.0 | 0.87 Other | | 0.2108 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 332 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522855 -453.03046 -453.03046 -123.42289 -2.9439674 -134.2723 -233.05241 -453.03046 0 1522900 -453.03175 -453.03175 -1.1476304 10.811081 11.473289 -25.727262 -453.03175 0 1523000 -453.03196 -453.03196 -7.7327356 0.9653244 4.3803498 -28.543881 -453.03196 0 1523100 -453.03203 -453.03203 45.881283 52.109018 52.984147 32.550683 -453.03203 0 1523200 -453.03205 -453.03205 12.974145 14.182005 8.426029 16.3144 -453.03205 0 1523300 -453.03206 -453.03206 0.66691584 6.9162896 2.3312855 -7.2468276 -453.03206 0 1523400 -453.03207 -453.03207 -1.1400192 -1.8114406 -1.3398263 -0.26879077 -453.03207 0 1523500 -453.03207 -453.03207 3.8931966 2.3893684 3.4146553 5.8755661 -453.03207 0 1523600 -453.03207 -453.03207 4.3663475 3.7094058 3.4568741 5.9327625 -453.03207 0 1523700 -453.03208 -453.03208 -0.011354128 0.029202884 -0.051862189 -0.011403079 -453.03208 0 1523747 -453.03208 -453.03208 -0.024301696 -0.021850311 -0.020564595 -0.030490181 -453.03208 0 Loop time of 1.40528 on 1 procs for 892 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 = -453.030464059 -453.032075157 -453.032075157 Force two-norm initial, final = 0.312824 4.95657e-05 Force max component initial, final = 0.24761 3.23973e-05 Final line search alpha, max atom move = 1 3.23973e-05 Iterations, force evaluations = 892 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9899 | 0.9899 | 0.9899 | 0.0 | 70.44 Neigh | 0.22355 | 0.22355 | 0.22355 | 0.0 | 15.91 Comm | 0.03843 | 0.03843 | 0.03843 | 0.0 | 2.73 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.07 Other | | 0.1522 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3836 ave 3836 max 3836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 459 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523747 -453.07264 -453.07264 -509.57402 -224.09723 -162.81411 -1141.8107 -453.07264 0 1523800 -453.07754 -453.07754 28.890628 -79.91137 91.645708 74.937547 -453.07754 0 1523900 -453.07807 -453.07807 -20.688216 0.33661366 -8.7795133 -53.621748 -453.07807 0 1524000 -453.07824 -453.07824 -8.1446313 -10.396658 -10.352787 -3.6844489 -453.07824 0 1524100 -453.07827 -453.07827 1.6878672 2.5118681 3.261865 -0.7101315 -453.07827 0 1524200 -453.07828 -453.07828 -5.0317161 -5.4721075 -5.4653271 -4.1577136 -453.07828 0 1524300 -453.07829 -453.07829 2.3336282 9.607024 -0.26652298 -2.3396165 -453.07829 0 1524400 -453.0783 -453.0783 -16.107944 -4.0429697 -25.548002 -18.732861 -453.0783 0 1524500 -453.0783 -453.0783 -0.94065473 -1.79003 0.19187433 -1.2238085 -453.0783 0 1524600 -453.07831 -453.07831 3.516487 2.4600821 -0.84045711 8.9298359 -453.07831 0 1524700 -453.07831 -453.07831 0.39458118 0.41240586 0.38193455 0.38940312 -453.07831 0 1524800 -453.07831 -453.07831 -0.032791105 -0.06010598 0.016313112 -0.054580447 -453.07831 0 1524900 -453.07831 -453.07831 -0.074635284 -0.086172944 -0.041281255 -0.096451653 -453.07831 0 1525000 -453.07831 -453.07831 -0.035635009 -0.023679375 -0.047952186 -0.035273466 -453.07831 0 1525100 -453.07831 -453.07831 -0.038429855 -0.045513718 -0.017114772 -0.052661075 -453.07831 0 1525200 -453.07831 -453.07831 -0.017552734 0.016598509 -0.01866015 -0.050596562 -453.07831 0 1525300 -453.07831 -453.07831 0.0013670615 0.0045790335 -0.0025766724 0.0020988234 -453.07831 0 1525309 -453.07831 -453.07831 0.0064808836 0.0064652292 0.0073037938 0.0056736278 -453.07831 0 Loop time of 2.47034 on 1 procs for 1562 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 = -453.072644955 -453.078308992 -453.078308992 Force two-norm initial, final = 1.26328 1.19892e-05 Force max component initial, final = 1.213 7.75421e-06 Final line search alpha, max atom move = 1 7.75421e-06 Iterations, force evaluations = 1562 3140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7966 | 1.7966 | 1.7966 | 0.0 | 72.73 Neigh | 0.35143 | 0.35143 | 0.35143 | 0.0 | 14.23 Comm | 0.090873 | 0.090873 | 0.090873 | 0.0 | 3.68 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.01 Modify | 0.0016189 | 0.0016189 | 0.0016189 | 0.0 | 0.07 Other | | 0.2295 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 630 Dangerous builds = 476 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525309 -453.12173 -453.12173 -156.15672 66.114739 -121.03813 -413.54676 -453.12173 0 1525400 -453.12264 -453.12264 15.343099 24.142215 -10.925453 32.812535 -453.12264 0 1525500 -453.12266 -453.12266 -7.2789304 -9.6693298 -10.373965 -1.7934958 -453.12266 0 1525600 -453.12266 -453.12266 -1.2209439 -1.5481758 -0.23842541 -1.8762306 -453.12266 0 1525700 -453.12267 -453.12267 -0.036091052 -0.0058829683 -0.069487416 -0.03290277 -453.12267 0 1525800 -453.12267 -453.12267 -0.01195853 -0.082059484 0.022159552 0.024024341 -453.12267 0 1525841 -453.12267 -453.12267 -0.049279348 -0.048479411 -0.045815928 -0.053542706 -453.12267 0 Loop time of 1.09497 on 1 procs for 532 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 = -453.121725267 -453.122665066 -453.122665066 Force two-norm initial, final = 0.475217 9.12379e-05 Force max component initial, final = 0.439183 5.68717e-05 Final line search alpha, max atom move = 1 5.68717e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77414 | 0.77414 | 0.77414 | 0.0 | 70.70 Neigh | 0.21421 | 0.21421 | 0.21421 | 0.0 | 19.56 Comm | 0.033015 | 0.033015 | 0.033015 | 0.0 | 3.02 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.05 Other | | 0.07291 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 234 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525841 -453.15452 -453.15452 34.686369 206.45816 -71.131896 -31.267159 -453.15452 0 1525900 -453.15465 -453.15465 -0.065764177 0.34375058 -0.93391388 0.39287077 -453.15465 0 1526000 -453.15465 -453.15465 -0.41258889 -0.39011382 -0.37553575 -0.4721171 -453.15465 0 1526100 -453.15465 -453.15465 -0.25026441 -0.21384253 -0.14741412 -0.38953657 -453.15465 0 1526200 -453.15465 -453.15465 0.12191852 0.26263098 -0.32639713 0.4295217 -453.15465 0 1526300 -453.15465 -453.15465 0.039191516 0.030989292 0.020663885 0.06592137 -453.15465 0 1526388 -453.15465 -453.15465 0.02024918 0.050031577 -0.0072401385 0.0179561 -453.15465 0 Loop time of 0.567359 on 1 procs for 547 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 = -453.154519643 -453.154652776 -453.154652776 Force two-norm initial, final = 0.239033 5.7967e-05 Force max component initial, final = 0.219236 5.31186e-05 Final line search alpha, max atom move = 1 5.31186e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42801 | 0.42801 | 0.42801 | 0.0 | 75.44 Neigh | 0.072416 | 0.072416 | 0.072416 | 0.0 | 12.76 Comm | 0.016252 | 0.016252 | 0.016252 | 0.0 | 2.86 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.11 Other | | 0.04996 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526388 -453.17134 -453.17134 409.88484 444.59984 51.013155 734.04153 -453.17134 0 1526400 -453.17192 -453.17192 -13.502499 -148.39956 34.613752 73.278317 -453.17192 0 1526500 -453.17243 -453.17243 72.760399 67.493486 66.530794 84.256918 -453.17243 0 1526600 -453.1725 -453.1725 -21.784146 -12.489369 -8.1672619 -44.695806 -453.1725 0 1526700 -453.17253 -453.17253 4.2419724 -0.91364326 2.9842086 10.655352 -453.17253 0 1526800 -453.17253 -453.17253 0.8311768 -1.3242749 -1.5533497 5.371155 -453.17253 0 1526900 -453.17254 -453.17254 -0.14569581 1.3618621 -0.81723439 -0.98171509 -453.17254 0 1527000 -453.17254 -453.17254 -0.2629124 0.086015027 0.5403952 -1.4151474 -453.17254 0 1527100 -453.17254 -453.17254 0.14463449 0.12946921 0.15432385 0.15011043 -453.17254 0 1527200 -453.17254 -453.17254 -0.042544346 -0.13305113 0.0092719151 -0.0038538228 -453.17254 0 1527300 -453.17254 -453.17254 -0.011139813 -0.017079019 -0.0063097812 -0.010030638 -453.17254 0 1527328 -453.17254 -453.17254 -0.034568527 -0.060724826 -0.015113749 -0.027867007 -453.17254 0 Loop time of 1.5006 on 1 procs for 940 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 = -453.171342667 -453.172536058 -453.172536058 Force two-norm initial, final = 0.916817 8.16671e-05 Force max component initial, final = 0.779481 6.44913e-05 Final line search alpha, max atom move = 1 6.44913e-05 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0594 | 1.0594 | 1.0594 | 0.0 | 70.60 Neigh | 0.27054 | 0.27054 | 0.27054 | 0.0 | 18.03 Comm | 0.042602 | 0.042602 | 0.042602 | 0.0 | 2.84 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.07 Other | | 0.1269 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 394 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527328 -453.17596 -453.17596 277.45913 331.04442 214.98118 286.35178 -453.17596 0 1527400 -453.17647 -453.17647 0.57433359 -19.440643 -18.066459 39.230102 -453.17647 0 1527500 -453.17651 -453.17651 -2.938527 -3.9108666 -2.8527699 -2.0519444 -453.17651 0 1527600 -453.17651 -453.17651 -3.4299745 -4.2963775 -6.3846385 0.39109238 -453.17651 0 1527700 -453.17651 -453.17651 -0.99980746 -1.451527 -0.11796654 -1.4299289 -453.17651 0 1527800 -453.17651 -453.17651 -0.0038564196 -0.10713921 0.0067546761 0.088815279 -453.17651 0 1527900 -453.17651 -453.17651 0.032755042 0.12370915 -0.020520261 -0.0049237642 -453.17651 0 1528000 -453.17651 -453.17651 0.0021689936 0.0017031297 0.0020217276 0.0027821234 -453.17651 0 1528100 -453.17651 -453.17651 0.00015021584 4.723704e-05 0.00022746486 0.00017594561 -453.17651 0 1528200 -453.17651 -453.17651 1.0703732e-08 -3.803653e-08 2.6373522e-08 4.3774204e-08 -453.17651 0 1528300 -453.17651 -453.17651 1.350641e-08 1.6456924e-08 9.352395e-09 1.470991e-08 -453.17651 0 1528305 -453.17651 -453.17651 -6.8066158e-09 -2.6374108e-09 -1.0096755e-08 -7.6856817e-09 -453.17651 0 Loop time of 1.55963 on 1 procs for 977 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 = -453.175957233 -453.176511514 -453.176511514 Force two-norm initial, final = 0.522941 1.57912e-11 Force max component initial, final = 0.351625 1.07263e-11 Final line search alpha, max atom move = 1 1.07263e-11 Iterations, force evaluations = 977 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2651 | 1.2651 | 1.2651 | 0.0 | 81.11 Neigh | 0.14838 | 0.14838 | 0.14838 | 0.0 | 9.51 Comm | 0.031694 | 0.031694 | 0.031694 | 0.0 | 2.03 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.06 Other | | 0.1133 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 212 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528305 -453.16118 -453.16118 -12.75874 222.88005 207.12434 -468.28061 -453.16118 0 1528400 -453.16201 -453.16201 -1.206517 -1.9115882 14.935396 -16.643358 -453.16201 0 1528500 -453.16206 -453.16206 -1.2918684 -1.6199369 -0.35602451 -1.8996438 -453.16206 0 1528600 -453.16206 -453.16206 1.5523744 2.4258237 0.5861059 1.6451936 -453.16206 0 1528700 -453.16206 -453.16206 -0.083920637 -0.12658385 -0.025227341 -0.099950719 -453.16206 0 1528800 -453.16206 -453.16206 1.1438857 1.8006073 0.36292297 1.2681269 -453.16206 0 1528900 -453.16206 -453.16206 0.019558005 0.076766175 -0.053413045 0.035320884 -453.16206 0 1529000 -453.16206 -453.16206 -0.0007519115 -0.00074492626 -0.00075672666 -0.00075408158 -453.16206 0 1529100 -453.16206 -453.16206 2.2141452e-05 2.0959139e-05 2.1985175e-05 2.348004e-05 -453.16206 0 1529200 -453.16206 -453.16206 3.5260133e-08 1.9341907e-08 1.9287457e-08 6.7151035e-08 -453.16206 0 1529250 -453.16206 -453.16206 -3.0130294e-09 -4.555466e-09 2.6600074e-09 -7.1436296e-09 -453.16206 0 Loop time of 1.15628 on 1 procs for 945 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 = -453.161180893 -453.162058389 -453.162058389 Force two-norm initial, final = 0.60056 1.67759e-11 Force max component initial, final = 0.497478 7.59237e-12 Final line search alpha, max atom move = 1 7.59237e-12 Iterations, force evaluations = 945 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78426 | 0.78426 | 0.78426 | 0.0 | 67.83 Neigh | 0.22756 | 0.22756 | 0.22756 | 0.0 | 19.68 Comm | 0.030636 | 0.030636 | 0.030636 | 0.0 | 2.65 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.016661 | 0.016661 | 0.016661 | 0.0 | 1.44 Other | | 0.09699 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 194 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529250 -453.12932 -453.12932 76.986689 30.016373 177.55428 23.389418 -453.12932 0 1529300 -453.12994 -453.12994 -19.317873 -17.255233 -17.613728 -23.084658 -453.12994 0 1529400 -453.12995 -453.12995 15.016721 12.926399 13.7939 18.329864 -453.12995 0 1529500 -453.12995 -453.12995 -0.33800879 -0.34426685 -0.315208 -0.35455151 -453.12995 0 1529600 -453.12995 -453.12995 0.021683636 0.04245452 0.0091762588 0.013420129 -453.12995 0 1529700 -453.12995 -453.12995 -0.0031272909 -0.0019678304 -0.003352637 -0.0040614053 -453.12995 0 1529800 -453.12995 -453.12995 1.9724171e-05 2.6361712e-05 1.4435676e-05 1.8375126e-05 -453.12995 0 1529900 -453.12995 -453.12995 1.3378885e-08 4.5432077e-08 2.1465348e-08 -2.676077e-08 -453.12995 0 1529983 -453.12995 -453.12995 -3.5595921e-08 -5.8541952e-08 -3.6253294e-08 -1.1992518e-08 -453.12995 0 Loop time of 0.771078 on 1 procs for 733 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 = -453.129319925 -453.129947385 -453.129947385 Force two-norm initial, final = 0.225985 8.26254e-11 Force max component initial, final = 0.188617 6.2198e-11 Final line search alpha, max atom move = 1 6.2198e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63315 | 0.63315 | 0.63315 | 0.0 | 82.11 Neigh | 0.036568 | 0.036568 | 0.036568 | 0.0 | 4.74 Comm | 0.021449 | 0.021449 | 0.021449 | 0.0 | 2.78 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.10 Other | | 0.07899 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529983 -453.07524 -453.07524 178.82727 56.403006 129.76699 350.3118 -453.07524 0 1530000 -453.07652 -453.07652 56.440776 80.924192 88.051065 0.34707115 -453.07652 0 1530100 -453.07676 -453.07676 -11.469234 -11.633147 -11.490441 -11.284114 -453.07676 0 1530200 -453.07677 -453.07677 5.0132708 8.063355 -4.9072067 11.883664 -453.07677 0 1530300 -453.07677 -453.07677 -1.0946679 -3.2119401 -2.1911964 2.1191328 -453.07677 0 1530400 -453.07677 -453.07677 -0.25047832 1.6197387 -1.3610474 -1.0101262 -453.07677 0 1530500 -453.07677 -453.07677 0.068762997 0.090137909 0.14619659 -0.030045511 -453.07677 0 1530600 -453.07677 -453.07677 -0.54803063 1.2053347 -3.4517173 0.6022907 -453.07677 0 1530700 -453.07677 -453.07677 -0.014375513 -0.013178938 0.0015984014 -0.031546002 -453.07677 0 1530787 -453.07677 -453.07677 -0.025421531 -0.018292418 -0.03528188 -0.022690294 -453.07677 0 Loop time of 1.1586 on 1 procs for 804 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 = -453.07524223 -453.076772678 -453.076772678 Force two-norm initial, final = 0.434333 4.92187e-05 Force max component initial, final = 0.372159 3.7484e-05 Final line search alpha, max atom move = 1 3.7484e-05 Iterations, force evaluations = 804 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74374 | 0.74374 | 0.74374 | 0.0 | 64.19 Neigh | 0.18623 | 0.18623 | 0.18623 | 0.0 | 16.07 Comm | 0.073608 | 0.073608 | 0.073608 | 0.0 | 6.35 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.07 Other | | 0.1541 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3836 ave 3836 max 3836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 226 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530787 -453.0044 -453.0044 247.67016 43.235435 149.79289 549.98217 -453.0044 0 1530800 -453.00637 -453.00637 -63.051483 -26.857874 -70.537232 -91.759344 -453.00637 0 1530900 -453.00663 -453.00663 -7.4079038 -9.6121239 -9.9262549 -2.6853326 -453.00663 0 1531000 -453.00667 -453.00667 -7.8500434 -9.0808949 -7.6238812 -6.845354 -453.00667 0 1531100 -453.00667 -453.00667 3.0691474 3.7757448 1.7950642 3.636633 -453.00667 0 1531200 -453.00667 -453.00667 0.13532924 0.1658056 0.16271921 0.077462913 -453.00667 0 1531300 -453.00667 -453.00667 -0.00087738397 0.002547445 -0.0015891491 -0.0035904478 -453.00667 0 1531400 -453.00667 -453.00667 -0.0044817183 0.0025965459 -0.016739494 0.00069779288 -453.00667 0 1531500 -453.00667 -453.00667 6.7464248e-06 0.0013187714 0.00077581821 -0.0020743503 -453.00667 0 1531576 -453.00667 -453.00667 -1.8439805e-05 -0.00011586439 -4.8987935e-05 0.00010953291 -453.00667 0 Loop time of 0.778535 on 1 procs for 789 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 = -453.004395363 -453.006668136 -453.006668136 Force two-norm initial, final = 0.639517 2.4671e-07 Force max component initial, final = 0.584348 1.23141e-07 Final line search alpha, max atom move = 1 1.23141e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55943 | 0.55943 | 0.55943 | 0.0 | 71.86 Neigh | 0.11779 | 0.11779 | 0.11779 | 0.0 | 15.13 Comm | 0.024666 | 0.024666 | 0.024666 | 0.0 | 3.17 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.09 Other | | 0.07577 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 228 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531576 -452.9213 -452.9213 342.68534 100.54823 226.66022 700.84756 -452.9213 0 1531600 -452.92412 -452.92412 -102.50435 -119.54638 -135.20411 -52.762556 -452.92412 0 1531700 -452.92454 -452.92454 5.2982003 24.944638 -15.120699 6.0706621 -452.92454 0 1531800 -452.92456 -452.92456 0.84688127 -0.52198391 -1.0803645 4.1429922 -452.92456 0 1531900 -452.92457 -452.92457 -1.2811152 1.7746772 -5.8685271 0.25050418 -452.92457 0 1532000 -452.92457 -452.92457 -8.2587837 -11.275932 -0.64731247 -12.853107 -452.92457 0 1532100 -452.92457 -452.92457 -0.31237427 -0.31604853 0.056530084 -0.67760436 -452.92457 0 1532200 -452.92457 -452.92457 -0.024602839 -0.00074125187 -0.055088408 -0.017978859 -452.92457 0 1532300 -452.92457 -452.92457 -0.0030179785 -0.00012276713 -0.0089529703 2.1802058e-05 -452.92457 0 1532400 -452.92457 -452.92457 -0.00047510701 -0.00044976119 -0.00040929989 -0.00056625996 -452.92457 0 1532500 -452.92457 -452.92457 -1.183794e-05 -7.2565188e-07 2.7468397e-05 -6.2256566e-05 -452.92457 0 1532600 -452.92457 -452.92457 2.0737751e-07 7.0970455e-07 4.1944469e-07 -5.070167e-07 -452.92457 0 1532700 -452.92457 -452.92457 -3.2923231e-10 2.5880751e-08 -3.0236246e-08 3.3677983e-09 -452.92457 0 1532780 -452.92457 -452.92457 3.6457044e-09 7.4611262e-09 -1.2556456e-09 4.7316326e-09 -452.92457 0 Loop time of 1.52904 on 1 procs for 1204 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 = -452.921295454 -452.92457376 -452.92457376 Force two-norm initial, final = 0.822958 1.51027e-11 Force max component initial, final = 0.744738 7.93126e-12 Final line search alpha, max atom move = 1 7.93126e-12 Iterations, force evaluations = 1204 2417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0336 | 1.0336 | 1.0336 | 0.0 | 67.60 Neigh | 0.26651 | 0.26651 | 0.26651 | 0.0 | 17.43 Comm | 0.054303 | 0.054303 | 0.054303 | 0.0 | 3.55 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.08 Other | | 0.1732 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 350 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532780 -452.83471 -452.83471 266.73982 18.425435 74.551936 707.24209 -452.83471 0 1532800 -452.83766 -452.83766 -26.132613 7.5901156 199.21871 -285.20666 -452.83766 0 1532900 -452.83802 -452.83802 4.7908248 7.3760683 10.405508 -3.4091015 -452.83802 0 1533000 -452.83804 -452.83804 -2.0746004 1.9629188 3.2503504 -11.43707 -452.83804 0 1533100 -452.83804 -452.83804 1.0349541 2.9168598 1.7685613 -1.5805588 -452.83804 0 1533200 -452.83804 -452.83804 -3.597134 -3.4376732 -3.8083028 -3.5454259 -452.83804 0 1533300 -452.83804 -452.83804 0.0057213836 -0.11554734 -0.15484393 0.28755542 -452.83804 0 1533400 -452.83804 -452.83804 -0.16478265 -0.16013961 -0.09513435 -0.23907401 -452.83804 0 1533500 -452.83804 -452.83804 0.0098501729 -0.029854797 0.035830348 0.023574968 -452.83804 0 1533522 -452.83804 -452.83804 -0.013988759 -0.025426105 -0.0052048601 -0.011335314 -452.83804 0 Loop time of 0.936555 on 1 procs for 742 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 = -452.834714451 -452.838043585 -452.838043585 Force two-norm initial, final = 0.787109 3.0516e-05 Force max component initial, final = 0.751666 2.70332e-05 Final line search alpha, max atom move = 1 2.70332e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61388 | 0.61388 | 0.61388 | 0.0 | 65.55 Neigh | 0.18083 | 0.18083 | 0.18083 | 0.0 | 19.31 Comm | 0.043785 | 0.043785 | 0.043785 | 0.0 | 4.68 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.09 Other | | 0.0971 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3836 ave 3836 max 3836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 253 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533522 -452.87605 -452.87605 -360.8299 -304.41205 -253.49247 -524.58518 -452.87605 0 1533600 -452.8775 -452.8775 20.342669 26.517594 28.754361 5.7560514 -452.8775 0 1533700 -452.87755 -452.87755 2.9325737 2.0916722 1.6257086 5.0803403 -452.87755 0 1533800 -452.87756 -452.87756 3.8742008 0.14248163 2.8083503 8.6717706 -452.87756 0 1533900 -452.87756 -452.87756 -0.36099312 -0.51303342 1.4920545 -2.0620004 -452.87756 0 1534000 -452.87756 -452.87756 0.1845111 0.18769849 0.15077924 0.21505558 -452.87756 0 1534100 -452.87756 -452.87756 0.0058380579 0.012634897 0.023025822 -0.018146545 -452.87756 0 1534135 -452.87756 -452.87756 0.0040576453 0.0076372301 0.0017656987 0.0027700072 -452.87756 0 Loop time of 0.742767 on 1 procs for 613 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 = -452.876048487 -452.877558386 -452.877558386 Force two-norm initial, final = 0.712161 1.05025e-05 Force max component initial, final = 0.557649 8.11701e-06 Final line search alpha, max atom move = 1 8.11701e-06 Iterations, force evaluations = 613 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52095 | 0.52095 | 0.52095 | 0.0 | 70.14 Neigh | 0.12459 | 0.12459 | 0.12459 | 0.0 | 16.77 Comm | 0.024994 | 0.024994 | 0.024994 | 0.0 | 3.36 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.10 Other | | 0.07138 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 242 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534135 -452.79876 -452.79876 313.60075 153.5883 72.773696 714.44027 -452.79876 0 1534200 -452.80177 -452.80177 21.251204 -6.2936334 45.128632 24.918613 -452.80177 0 1534300 -452.80182 -452.80182 1.2505878 3.4046249 0.67007662 -0.32293798 -452.80182 0 1534400 -452.80182 -452.80182 0.93056751 2.5239604 3.0610648 -2.7933227 -452.80182 0 1534500 -452.80182 -452.80182 -1.0293444 -1.333045 -0.88651709 -0.86847123 -452.80182 0 1534600 -452.80182 -452.80182 0.43506681 -0.33273749 1.1200796 0.51785836 -452.80182 0 1534700 -452.80182 -452.80182 0.010058317 0.015129226 0.0051177323 0.0099279924 -452.80182 0 1534772 -452.80182 -452.80182 0.008498346 0.020475938 -0.0027922432 0.0078113426 -452.80182 0 Loop time of 0.613265 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.798763796 -452.801824753 -452.801824753 Force two-norm initial, final = 0.808713 2.42309e-05 Force max component initial, final = 0.759307 2.17671e-05 Final line search alpha, max atom move = 1 2.17671e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46009 | 0.46009 | 0.46009 | 0.0 | 75.02 Neigh | 0.07022 | 0.07022 | 0.07022 | 0.0 | 11.45 Comm | 0.022208 | 0.022208 | 0.022208 | 0.0 | 3.62 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.12 Other | | 0.05989 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 156 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534772 -452.74005 -452.74005 393.08402 241.53664 160.13389 777.58154 -452.74005 0 1534800 -452.74289 -452.74289 -35.51036 -12.237533 -54.905143 -39.388406 -452.74289 0 1534900 -452.74326 -452.74326 -73.918303 -107.1357 -53.553834 -61.065372 -452.74326 0 1535000 -452.74333 -452.74333 15.435003 16.089147 16.160174 14.055688 -452.74333 0 1535100 -452.74334 -452.74334 2.1643822 0.65086181 -8.0155057 13.85779 -452.74334 0 1535200 -452.74334 -452.74334 -9.6331727 -6.1569387 -9.008999 -13.73358 -452.74334 0 1535300 -452.74335 -452.74335 0.035485767 -0.019238964 -0.35459333 0.48028959 -452.74335 0 1535400 -452.74335 -452.74335 -0.0019351565 -0.038773603 -0.068549402 0.10151754 -452.74335 0 1535500 -452.74335 -452.74335 1.7358413 6.0947688 1.2141258 -2.1013706 -452.74335 0 1535593 -452.74335 -452.74335 -0.019977532 0.025655766 -0.047014622 -0.03857374 -452.74335 0 Loop time of 1.08672 on 1 procs for 821 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 = -452.740052736 -452.743347358 -452.743347358 Force two-norm initial, final = 0.906372 7.04058e-05 Force max component initial, final = 0.826587 4.99967e-05 Final line search alpha, max atom move = 1 4.99967e-05 Iterations, force evaluations = 821 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77821 | 0.77821 | 0.77821 | 0.0 | 71.61 Neigh | 0.19379 | 0.19379 | 0.19379 | 0.0 | 17.83 Comm | 0.02982 | 0.02982 | 0.02982 | 0.0 | 2.74 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.08 Other | | 0.08389 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 320 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535593 -452.69066 -452.69066 321.73233 34.813965 141.63385 788.74916 -452.69066 0 1535600 -452.69236 -452.69236 62.258159 40.369714 -165.93963 312.34439 -452.69236 0 1535700 -452.69401 -452.69401 -17.966007 -15.582248 -12.505969 -25.809805 -452.69401 0 1535800 -452.69427 -452.69427 -6.556701 -18.570686 10.589379 -11.688796 -452.69427 0 1535900 -452.69429 -452.69429 -15.212609 -17.762093 -14.36162 -13.514113 -452.69429 0 1536000 -452.6943 -452.6943 0.7348077 1.4740986 -0.14124949 0.87157398 -452.6943 0 1536100 -452.6943 -452.6943 1.9631969 -0.89207131 3.6127807 3.1688813 -452.6943 0 1536200 -452.6943 -452.6943 0.79245017 -1.0437442 2.1841736 1.2369211 -452.6943 0 1536300 -452.6943 -452.6943 -0.59428725 -0.36387106 -0.76671037 -0.65228033 -452.6943 0 1536400 -452.6943 -452.6943 0.010750551 -0.015592743 0.037498071 0.010346326 -452.6943 0 1536443 -452.6943 -452.6943 -0.12318715 -0.12769644 -0.13834783 -0.10351719 -452.6943 0 Loop time of 1.20659 on 1 procs for 850 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 = -452.690658703 -452.694301911 -452.694301911 Force two-norm initial, final = 0.870281 0.000234352 Force max component initial, final = 0.838677 0.000147173 Final line search alpha, max atom move = 1 0.000147173 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8361 | 0.8361 | 0.8361 | 0.0 | 69.29 Neigh | 0.19362 | 0.19362 | 0.19362 | 0.0 | 16.05 Comm | 0.04511 | 0.04511 | 0.04511 | 0.0 | 3.74 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.08 Other | | 0.1306 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 224 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536443 -452.65486 -452.65486 123.25434 35.612279 40.721312 293.42943 -452.65486 0 1536500 -452.657 -452.657 -34.509548 -37.782953 -40.013974 -25.731716 -452.657 0 1536600 -452.65723 -452.65723 -16.308565 2.0316919 -24.9678 -25.989587 -452.65723 0 1536700 -452.65729 -452.65729 -13.932458 -14.218285 -14.185768 -13.393322 -452.65729 0 1536800 -452.65736 -452.65736 -16.373351 -8.2157248 -6.6819221 -34.222407 -452.65736 0 1536900 -452.6574 -452.6574 -87.400236 -109.32612 -90.186418 -62.688175 -452.6574 0 1537000 -452.6574 -452.6574 -2.7269948 -1.2610591 -0.37080984 -6.5491155 -452.6574 0 1537100 -452.65741 -452.65741 -0.068601691 -0.39779938 1.0121035 -0.82010919 -452.65741 0 1537200 -452.65741 -452.65741 0.40871224 0.78666204 0.8046596 -0.36518492 -452.65741 0 1537300 -452.65741 -452.65741 -0.20079177 0.54591439 0.37423633 -1.522526 -452.65741 0 1537400 -452.65741 -452.65741 -1.0077842 -0.46393099 -1.8898402 -0.66958138 -452.65741 0 1537500 -452.65741 -452.65741 0.099049401 0.07717361 0.016672984 0.20330161 -452.65741 0 1537600 -452.65741 -452.65741 0.066207525 0.045414988 0.074653016 0.078554573 -452.65741 0 1537700 -452.65741 -452.65741 0.024846322 0.024200469 0.056463587 -0.0061250902 -452.65741 0 1537789 -452.65741 -452.65741 -0.012324324 -0.0150371 -0.017979649 -0.0039562233 -452.65741 0 Loop time of 1.43748 on 1 procs for 1346 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 = -452.654859459 -452.657407847 -452.657407847 Force two-norm initial, final = 0.341828 3.67488e-05 Force max component initial, final = 0.312113 1.91285e-05 Final line search alpha, max atom move = 1 1.91285e-05 Iterations, force evaluations = 1346 2692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97938 | 0.97938 | 0.97938 | 0.0 | 68.13 Neigh | 0.24226 | 0.24226 | 0.24226 | 0.0 | 16.85 Comm | 0.06655 | 0.06655 | 0.06655 | 0.0 | 4.63 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.10 Other | | 0.1476 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 524 Dangerous builds = 424 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537789 -452.62668 -452.62668 33.952984 63.959091 -6.8801147 44.779977 -452.62668 0 1537800 -452.62692 -452.62692 38.96502 78.209563 29.229568 9.4559286 -452.62692 0 1537900 -452.62702 -452.62702 -26.930496 -23.471085 -38.498401 -18.822003 -452.62702 0 1538000 -452.62703 -452.62703 5.4737368 4.6232283 11.27344 0.52454192 -452.62703 0 1538100 -452.62704 -452.62704 -0.27900989 0.13249498 -0.095876109 -0.87364856 -452.62704 0 1538200 -452.62704 -452.62704 -0.33306069 0.27942766 -0.48957913 -0.7890306 -452.62704 0 1538300 -452.62704 -452.62704 0.020280286 0.10523684 -0.041751145 -0.0026448414 -452.62704 0 1538400 -452.62704 -452.62704 0.023015408 -0.0011429764 0.037184016 0.033005185 -452.62704 0 1538500 -452.62704 -452.62704 -0.00217026 0.0042663783 0.003192836 -0.013969994 -452.62704 0 1538600 -452.62704 -452.62704 5.8079845e-05 0.00011104755 2.9821088e-05 3.3370896e-05 -452.62704 0 1538700 -452.62704 -452.62704 -2.0735266e-06 -1.0499117e-05 -1.0091966e-05 1.4370503e-05 -452.62704 0 1538730 -452.62704 -452.62704 -1.145138e-07 9.1089635e-07 -1.2683245e-06 1.3886695e-08 -452.62704 0 Loop time of 0.981389 on 1 procs for 941 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 = -452.626681187 -452.627038219 -452.627038219 Force two-norm initial, final = 0.112629 2.65494e-09 Force max component initial, final = 0.0680417 1.34936e-09 Final line search alpha, max atom move = 1 1.34936e-09 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79547 | 0.79547 | 0.79547 | 0.0 | 81.06 Neigh | 0.061804 | 0.061804 | 0.061804 | 0.0 | 6.30 Comm | 0.028944 | 0.028944 | 0.028944 | 0.0 | 2.95 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.10 Other | | 0.09402 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 152 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538730 -452.60662 -452.60662 227.41019 378.32434 30.703649 273.20258 -452.60662 0 1538800 -452.60709 -452.60709 -21.267349 -19.341517 -18.228957 -26.231574 -452.60709 0 1538900 -452.60711 -452.60711 -18.579236 -11.707166 -23.128252 -20.90229 -452.60711 0 1539000 -452.60711 -452.60711 -0.20180695 -0.3057121 -0.011066495 -0.28864226 -452.60711 0 1539100 -452.60711 -452.60711 1.0832194 0.91608498 1.4981695 0.83540379 -452.60711 0 1539200 -452.60711 -452.60711 -0.035978759 -0.046851891 -0.047379391 -0.013704996 -452.60711 0 1539300 -452.60711 -452.60711 -0.0048702012 -0.0051964111 -0.0074442618 -0.0019699306 -452.60711 0 1539400 -452.60711 -452.60711 -0.0072060446 -0.010059885 -0.0055677735 -0.0059904747 -452.60711 0 1539445 -452.60711 -452.60711 0.00022786753 2.6861702e-05 0.00032883892 0.00032790198 -452.60711 0 Loop time of 0.888018 on 1 procs for 715 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 = -452.606619071 -452.6071082 -452.6071082 Force two-norm initial, final = 0.504031 6.37009e-07 Force max component initial, final = 0.402484 3.49946e-07 Final line search alpha, max atom move = 1 3.49946e-07 Iterations, force evaluations = 715 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64616 | 0.64616 | 0.64616 | 0.0 | 72.76 Neigh | 0.12897 | 0.12897 | 0.12897 | 0.0 | 14.52 Comm | 0.0288 | 0.0288 | 0.0288 | 0.0 | 3.24 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.08 Other | | 0.08322 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 178 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539445 -452.60496 -452.60496 141.7039 279.16179 11.07374 134.87617 -452.60496 0 1539500 -452.60509 -452.60509 0.92726222 -2.9143473 -1.21978 6.9159139 -452.60509 0 1539600 -452.60509 -452.60509 -0.94586012 -0.21539813 -1.0540264 -1.5681558 -452.60509 0 1539700 -452.60509 -452.60509 0.74592575 0.37129993 1.6958237 0.17065359 -452.60509 0 1539800 -452.60509 -452.60509 -0.0073730201 -0.014818861 -0.01253139 0.0052311911 -452.60509 0 1539900 -452.60509 -452.60509 -0.001431499 0.00028351226 -0.0026465981 -0.001931411 -452.60509 0 1540000 -452.60509 -452.60509 -0.00060937062 0.0025952824 -0.0014075449 -0.0030158493 -452.60509 0 1540100 -452.60509 -452.60509 -5.7974677e-05 3.3790941e-05 -0.00010026959 -0.00010744538 -452.60509 0 1540200 -452.60509 -452.60509 -5.2866026e-06 -5.2355764e-06 -7.2634716e-06 -3.3607599e-06 -452.60509 0 1540300 -452.60509 -452.60509 3.0240429e-08 6.8899718e-08 -2.3876512e-08 4.569808e-08 -452.60509 0 1540334 -452.60509 -452.60509 -6.9446488e-10 7.3685652e-09 5.421473e-09 -1.4873433e-08 -452.60509 0 Loop time of 1.16966 on 1 procs for 889 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 = -452.604960856 -452.605093368 -452.605093368 Force two-norm initial, final = 0.33251 2.33572e-11 Force max component initial, final = 0.297028 1.58265e-11 Final line search alpha, max atom move = 1 1.58265e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97251 | 0.97251 | 0.97251 | 0.0 | 83.14 Neigh | 0.022859 | 0.022859 | 0.022859 | 0.0 | 1.95 Comm | 0.060192 | 0.060192 | 0.060192 | 0.0 | 5.15 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.07 Other | | 0.1131 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 1540334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540334 -452.60771 -452.60771 -131.2466 -243.50744 -25.669858 -124.5625 -452.60771 0 1540400 -452.60783 -452.60783 -0.10309449 2.2116651 3.2187256 -5.7396742 -452.60783 0 1540500 -452.60783 -452.60783 -1.1468164 -0.89991047 0.14620036 -2.6867392 -452.60783 0 1540600 -452.60784 -452.60784 1.5446047 2.196929 1.518875 0.91801017 -452.60784 0 1540700 -452.60784 -452.60784 0.20626257 -0.0010750231 0.34464929 0.27521343 -452.60784 0 1540800 -452.60784 -452.60784 -0.030122721 0.12157643 -0.082145898 -0.12979869 -452.60784 0 1540900 -452.60784 -452.60784 -0.15272851 -0.069238962 -0.089472295 -0.29947428 -452.60784 0 1540987 -452.60784 -452.60784 0.015822431 0.016051605 0.015281156 0.016134531 -452.60784 0 Loop time of 0.662341 on 1 procs for 653 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 = -452.607711603 -452.607835112 -452.607835112 Force two-norm initial, final = 0.294901 3.05068e-05 Force max component initial, final = 0.259112 1.71672e-05 Final line search alpha, max atom move = 1 1.71672e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52933 | 0.52933 | 0.52933 | 0.0 | 79.92 Neigh | 0.062128 | 0.062128 | 0.062128 | 0.0 | 9.38 Comm | 0.018401 | 0.018401 | 0.018401 | 0.0 | 2.78 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.10 Other | | 0.0517 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540987 -452.628 -452.628 -231.61943 -375.88382 -46.610477 -272.36401 -452.628 0 1541000 -452.62837 -452.62837 -25.112826 -6.3655153 16.411061 -85.384025 -452.62837 0 1541100 -452.62847 -452.62847 -4.2143775 -5.7061592 -5.1170372 -1.8199362 -452.62847 0 1541200 -452.62848 -452.62848 -0.0066997086 -0.10302519 0.46711545 -0.38418938 -452.62848 0 1541300 -452.62848 -452.62848 0.84861845 0.83169145 0.58374088 1.130423 -452.62848 0 1541400 -452.62848 -452.62848 -0.0058091646 0.0058784254 0.0017262198 -0.025032139 -452.62848 0 1541500 -452.62848 -452.62848 -0.011832285 -0.01889791 -0.013345303 -0.0032536417 -452.62848 0 1541600 -452.62848 -452.62848 -0.00018637298 -0.00027090275 -0.00024506964 -4.3146554e-05 -452.62848 0 1541700 -452.62848 -452.62848 -4.1095445e-05 -3.811955e-05 -4.1618521e-05 -4.3548265e-05 -452.62848 0 1541800 -452.62848 -452.62848 -7.3231819e-07 -1.0134691e-06 -4.1964897e-07 -7.6383654e-07 -452.62848 0 1541896 -452.62848 -452.62848 4.1162801e-08 2.9607605e-08 4.6097138e-08 4.778366e-08 -452.62848 0 Loop time of 1.04816 on 1 procs for 909 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 = -452.62799658 -452.628477719 -452.628477719 Force two-norm initial, final = 0.503066 8.26284e-11 Force max component initial, final = 0.399941 5.08377e-11 Final line search alpha, max atom move = 1 5.08377e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84133 | 0.84133 | 0.84133 | 0.0 | 80.27 Neigh | 0.0614 | 0.0614 | 0.0614 | 0.0 | 5.86 Comm | 0.044785 | 0.044785 | 0.044785 | 0.0 | 4.27 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.09 Other | | 0.09959 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3841 ave 3841 max 3841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 160 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541896 -452.65913 -452.65913 -137.03625 -60.721454 -61.993998 -288.39329 -452.65913 0 1541900 -452.65925 -452.65925 -41.987197 57.514092 163.15914 -346.63482 -452.65925 0 1542000 -452.65961 -452.65961 17.964013 17.638028 21.241881 15.012129 -452.65961 0 1542100 -452.65961 -452.65961 0.073884411 -0.52124541 -0.046320198 0.78921884 -452.65961 0 1542200 -452.65961 -452.65961 -1.3203336 -0.25210597 -1.7275832 -1.9813115 -452.65961 0 1542300 -452.65961 -452.65961 -0.16389391 -0.46584001 0.052781103 -0.078622815 -452.65961 0 1542400 -452.65961 -452.65961 0.020425784 0.0055021587 0.043051381 0.012723811 -452.65961 0 1542500 -452.65961 -452.65961 0.0023949138 0.0053089689 0.0015647723 0.0003110003 -452.65961 0 1542600 -452.65961 -452.65961 0.0012197774 0.030054909 -0.0022384498 -0.024157127 -452.65961 0 1542700 -452.65961 -452.65961 9.4389733e-07 -1.7178665e-05 -3.2676151e-05 5.2686508e-05 -452.65961 0 1542800 -452.65961 -452.65961 1.3261462e-06 -1.4201243e-05 1.4147227e-05 4.0324539e-06 -452.65961 0 1542900 -452.65961 -452.65961 -2.8054764e-06 -2.7467078e-06 -3.1176875e-06 -2.552034e-06 -452.65961 0 1543000 -452.65961 -452.65961 4.2415475e-08 1.0133061e-07 3.0939609e-08 -5.0237956e-09 -452.65961 0 1543100 -452.65961 -452.65961 -3.6348451e-10 -9.279466e-09 -9.5388323e-09 1.7727845e-08 -452.65961 0 1543114 -452.65961 -452.65961 6.6942565e-09 1.8589113e-09 6.2424271e-09 1.1981431e-08 -452.65961 0 Loop time of 1.2077 on 1 procs for 1218 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 = -452.659127152 -452.659614425 -452.659614425 Force two-norm initial, final = 0.331647 1.46132e-11 Force max component initial, final = 0.306812 1.27472e-11 Final line search alpha, max atom move = 1 1.27472e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94686 | 0.94686 | 0.94686 | 0.0 | 78.40 Neigh | 0.085497 | 0.085497 | 0.085497 | 0.0 | 7.08 Comm | 0.063879 | 0.063879 | 0.063879 | 0.0 | 5.29 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.13 Other | | 0.1096 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 170 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543114 -452.69695 -452.69695 -160.54175 -22.720302 -82.244573 -376.66036 -452.69695 0 1543200 -452.69777 -452.69777 -13.432074 -21.415861 -2.344637 -16.535724 -452.69777 0 1543300 -452.69778 -452.69778 -0.073810312 1.2970946 -0.80530119 -0.71322439 -452.69778 0 1543400 -452.69778 -452.69778 0.24088295 0.45368853 0.26361018 0.0053501296 -452.69778 0 1543500 -452.69778 -452.69778 -0.59538894 1.4825048 -1.7700394 -1.4986322 -452.69778 0 1543600 -452.69778 -452.69778 -0.035065453 0.01396294 -0.092462659 -0.026696641 -452.69778 0 1543700 -452.69778 -452.69778 -0.0070313052 0.0060164834 -0.014069211 -0.013041188 -452.69778 0 1543760 -452.69778 -452.69778 -0.013724459 -0.021929319 -0.0064380659 -0.012805991 -452.69778 0 Loop time of 0.591474 on 1 procs for 646 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 = -452.696954665 -452.697782582 -452.697782582 Force two-norm initial, final = 0.425402 2.93517e-05 Force max component initial, final = 0.400683 2.3324e-05 Final line search alpha, max atom move = 1 2.3324e-05 Iterations, force evaluations = 646 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44613 | 0.44613 | 0.44613 | 0.0 | 75.43 Neigh | 0.067469 | 0.067469 | 0.067469 | 0.0 | 11.41 Comm | 0.021531 | 0.021531 | 0.021531 | 0.0 | 3.64 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.12 Other | | 0.05554 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 140 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543760 -452.74065 -452.74065 -187.27104 -16.917292 -89.541466 -455.35435 -452.74065 0 1543800 -452.74178 -452.74178 50.289344 42.451721 74.642822 33.773487 -452.74178 0 1543900 -452.74188 -452.74188 -6.3002312 7.3481755 -10.194748 -16.054121 -452.74188 0 1544000 -452.74188 -452.74188 0.65790006 0.26697702 1.4457785 0.26094468 -452.74188 0 1544100 -452.74188 -452.74188 -0.23252767 -0.38754161 0.22133573 -0.53137715 -452.74188 0 1544200 -452.74188 -452.74188 -0.046867389 -0.099239166 -0.10982201 0.068459009 -452.74188 0 1544300 -452.74188 -452.74188 -0.023256734 0.032108527 -0.068887626 -0.032991102 -452.74188 0 1544400 -452.74188 -452.74188 -0.019108263 -0.032119497 0.015069309 -0.0402746 -452.74188 0 1544500 -452.74188 -452.74188 -0.25363238 -0.26948256 -0.18858483 -0.30282973 -452.74188 0 1544600 -452.74188 -452.74188 0.0002811836 -0.00031538221 0.0036303697 -0.0024714366 -452.74188 0 1544643 -452.74188 -452.74188 0.00594185 0.0071904689 0.0030325907 0.0076024904 -452.74188 0 Loop time of 0.831687 on 1 procs for 883 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 = -452.740645067 -452.741884039 -452.741884039 Force two-norm initial, final = 0.511784 1.19218e-05 Force max component initial, final = 0.484347 8.08747e-06 Final line search alpha, max atom move = 1 8.08747e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63793 | 0.63793 | 0.63793 | 0.0 | 76.70 Neigh | 0.082154 | 0.082154 | 0.082154 | 0.0 | 9.88 Comm | 0.02944 | 0.02944 | 0.02944 | 0.0 | 3.54 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.13 Other | | 0.08087 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 184 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544643 -452.78872 -452.78872 -237.95414 -96.934981 -93.04247 -523.88496 -452.78872 0 1544700 -452.7905 -452.7905 5.2121285 21.005515 31.374924 -36.744054 -452.7905 0 1544800 -452.79054 -452.79054 1.8396656 -0.17001554 -1.6404716 7.3294841 -452.79054 0 1544900 -452.79055 -452.79055 -13.253724 -9.2137788 -11.742388 -18.805004 -452.79055 0 1545000 -452.79055 -452.79055 3.9430732 -0.81977481 0.13372029 12.515274 -452.79055 0 1545100 -452.79056 -452.79056 0.21592122 0.59178289 0.09891476 -0.042933987 -452.79056 0 1545200 -452.79056 -452.79056 0.026256161 0.0072320444 0.064577327 0.0069591129 -452.79056 0 1545300 -452.79056 -452.79056 0.054114211 -0.0094758648 0.10251627 0.069302223 -452.79056 0 1545400 -452.79056 -452.79056 0.01536044 0.038772262 0.026688778 -0.019379719 -452.79056 0 1545455 -452.79056 -452.79056 -0.0045536977 0.0010120502 0.0033623478 -0.018035491 -452.79056 0 Loop time of 1.19568 on 1 procs for 812 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 = -452.788716177 -452.790556597 -452.790556597 Force two-norm initial, final = 0.597253 2.0067e-05 Force max component initial, final = 0.557176 1.91827e-05 Final line search alpha, max atom move = 1 1.91827e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92194 | 0.92194 | 0.92194 | 0.0 | 77.11 Neigh | 0.1232 | 0.1232 | 0.1232 | 0.0 | 10.30 Comm | 0.061165 | 0.061165 | 0.061165 | 0.0 | 5.12 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.07 Other | | 0.08837 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3848 ave 3848 max 3848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 286 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545455 -452.84903 -452.84903 -453.64057 -350.82244 -66.687866 -943.41141 -452.84903 0 1545500 -452.85407 -452.85407 155.52743 143.00417 177.80359 145.77452 -452.85407 0 1545600 -452.85483 -452.85483 -39.524418 -46.941536 -47.63168 -24.000038 -452.85483 0 1545700 -452.85513 -452.85513 16.748835 18.851357 19.506306 11.888843 -452.85513 0 1545800 -452.85515 -452.85515 -2.8137261 16.398947 -11.213734 -13.626392 -452.85515 0 1545900 -452.85515 -452.85515 -3.2670884 -2.9700791 -3.7794286 -3.0517573 -452.85515 0 1546000 -452.85516 -452.85516 -1.8550933 -2.2498795 -1.7826618 -1.5327385 -452.85516 0 1546100 -452.85516 -452.85516 0.050132188 0.038252994 0.52949079 -0.41734722 -452.85516 0 1546200 -452.85516 -452.85516 1.825782 2.6962932 1.1400956 1.6409572 -452.85516 0 1546300 -452.85516 -452.85516 0.050835626 0.058030086 -0.0077099024 0.1021867 -452.85516 0 1546400 -452.85516 -452.85516 -0.010995177 -0.003452183 -0.01772729 -0.011806057 -452.85516 0 1546500 -452.85516 -452.85516 -0.0058711918 -0.0048573691 -0.0092387572 -0.0035174492 -452.85516 0 1546532 -452.85516 -452.85516 5.9925041e-05 -0.00019482848 9.0557209e-06 0.00036554788 -452.85516 0 Loop time of 1.34595 on 1 procs for 1077 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 = -452.849032267 -452.85515857 -452.85515857 Force two-norm initial, final = 1.09456 5.71982e-07 Force max component initial, final = 1.00322 3.8886e-07 Final line search alpha, max atom move = 1 3.8886e-07 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94999 | 0.94999 | 0.94999 | 0.0 | 70.58 Neigh | 0.25943 | 0.25943 | 0.25943 | 0.0 | 19.27 Comm | 0.052317 | 0.052317 | 0.052317 | 0.0 | 3.89 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.07 Other | | 0.08305 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3834 ave 3834 max 3834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 470 Dangerous builds = 388 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546532 -452.94008 -452.94008 -200.55807 92.910335 173.93905 -868.52359 -452.94008 0 1546600 -452.9434 -452.9434 -111.78369 -113.67947 -126.25731 -95.414289 -452.9434 0 1546700 -452.94362 -452.94362 -1.2184801 6.1906215 6.5709833 -16.417045 -452.94362 0 1546800 -452.94363 -452.94363 -1.5313821 -2.4240631 -0.62889502 -1.5411882 -452.94363 0 1546900 -452.94363 -452.94363 -2.1704075 -2.3842193 -1.487668 -2.6393352 -452.94363 0 1547000 -452.94364 -452.94364 0.063280656 -0.26494258 0.47786183 -0.023077286 -452.94364 0 1547100 -452.94364 -452.94364 -0.078367299 -0.13432492 -0.010980598 -0.089796381 -452.94364 0 1547200 -452.94364 -452.94364 -0.08837106 -0.11132603 -0.018635169 -0.13515198 -452.94364 0 1547251 -452.94364 -452.94364 0.030577885 0.068543503 -0.0060351125 0.029225263 -452.94364 0 Loop time of 0.767258 on 1 procs for 719 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 = -452.940080549 -452.943638671 -452.943638671 Force two-norm initial, final = 0.96516 8.95207e-05 Force max component initial, final = 0.923195 7.28314e-05 Final line search alpha, max atom move = 1 7.28314e-05 Iterations, force evaluations = 719 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55705 | 0.55705 | 0.55705 | 0.0 | 72.60 Neigh | 0.1286 | 0.1286 | 0.1286 | 0.0 | 16.76 Comm | 0.02504 | 0.02504 | 0.02504 | 0.0 | 3.26 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.09 Other | | 0.05571 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 282 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547251 -453.03196 -453.03196 -306.11973 -46.988597 -196.70441 -674.6662 -453.03196 0 1547300 -453.03489 -453.03489 -18.430823 -1.9566483 16.675193 -70.011013 -453.03489 0 1547400 -453.03506 -453.03506 0.51767584 -1.7783572 -2.0099781 5.3413628 -453.03506 0 1547500 -453.03509 -453.03509 -2.0399083 -2.3460169 -1.7875831 -1.9861248 -453.03509 0 1547600 -453.03509 -453.03509 -0.19816877 0.031553182 -0.32868865 -0.29737084 -453.03509 0 1547700 -453.03509 -453.03509 -0.44773085 0.16138457 -0.75963502 -0.74494208 -453.03509 0 1547792 -453.03509 -453.03509 0.046345883 0.050276884 0.043250716 0.045510049 -453.03509 0 Loop time of 0.690524 on 1 procs for 541 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 = -453.031958849 -453.035088102 -453.035088102 Force two-norm initial, final = 0.776947 0.000120302 Force max component initial, final = 0.717017 5.34121e-05 Final line search alpha, max atom move = 1 5.34121e-05 Iterations, force evaluations = 541 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49802 | 0.49802 | 0.49802 | 0.0 | 72.12 Neigh | 0.089018 | 0.089018 | 0.089018 | 0.0 | 12.89 Comm | 0.019246 | 0.019246 | 0.019246 | 0.0 | 2.79 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.07 Other | | 0.08366 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3830 ave 3830 max 3830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 228 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547792 -453.11421 -453.11421 -139.62143 71.278973 -109.37326 -380.76999 -453.11421 0 1547800 -453.11479 -453.11479 -125.33712 2.4272459 0.11696928 -378.55557 -453.11479 0 1547900 -453.11592 -453.11592 34.454112 53.608205 58.489288 -8.735156 -453.11592 0 1548000 -453.11594 -453.11594 0.62887511 -1.2913245 -1.7356524 4.9136023 -453.11594 0 1548100 -453.11595 -453.11595 -1.5132578 6.443887 7.0166391 -18.0003 -453.11595 0 1548200 -453.11596 -453.11596 0.26470105 -1.3066367 -1.5905562 3.691296 -453.11596 0 1548300 -453.11596 -453.11596 -0.37688965 -0.31748241 -0.85479252 0.041605992 -453.11596 0 1548400 -453.11596 -453.11596 -0.088122923 -0.28177127 -0.2393853 0.25678779 -453.11596 0 1548500 -453.11596 -453.11596 -0.013353293 -0.02633472 -0.017801261 0.0040761006 -453.11596 0 1548600 -453.11596 -453.11596 -0.0032893846 -0.0034499637 -0.0027084607 -0.0037097293 -453.11596 0 1548700 -453.11596 -453.11596 6.3349536e-05 0.0001440244 2.0396432e-05 2.5627773e-05 -453.11596 0 1548800 -453.11596 -453.11596 -1.2032332e-06 -1.5882542e-06 -3.4074104e-06 1.385965e-06 -453.11596 0 1548900 -453.11596 -453.11596 -2.5994989e-08 5.472843e-08 -5.533161e-08 -7.7381788e-08 -453.11596 0 1548998 -453.11596 -453.11596 3.1136693e-08 2.9844305e-09 1.9292064e-08 7.1133584e-08 -453.11596 0 Loop time of 1.20417 on 1 procs for 1206 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 = -453.114206835 -453.115959447 -453.115959447 Force two-norm initial, final = 0.459004 8.24389e-11 Force max component initial, final = 0.404597 7.55986e-11 Final line search alpha, max atom move = 1 7.55986e-11 Iterations, force evaluations = 1206 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86631 | 0.86631 | 0.86631 | 0.0 | 71.94 Neigh | 0.18331 | 0.18331 | 0.18331 | 0.0 | 15.22 Comm | 0.043902 | 0.043902 | 0.043902 | 0.0 | 3.65 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.11 Other | | 0.1091 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3848 ave 3848 max 3848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 377 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548998 -453.18187 -453.18187 63.526248 187.54128 -80.398368 83.435836 -453.18187 0 1549000 -453.18191 -453.18191 -45.340445 -95.303505 26.682169 -67.399998 -453.18191 0 1549100 -453.18254 -453.18254 14.118346 15.315726 16.419728 10.619582 -453.18254 0 1549200 -453.18256 -453.18256 5.2515549 11.070501 5.189421 -0.50525733 -453.18256 0 1549300 -453.18256 -453.18256 -4.7413833 -5.9792639 -6.8677553 -1.3771308 -453.18256 0 1549400 -453.18257 -453.18257 -0.15753535 -0.34519476 0.36735738 -0.49476868 -453.18257 0 1549500 -453.18257 -453.18257 -0.57930343 -4.4765184 4.1050496 -1.3664415 -453.18257 0 1549600 -453.18257 -453.18257 0.011987755 0.11623139 -0.012690614 -0.067577507 -453.18257 0 1549700 -453.18257 -453.18257 0.11445113 0.11410198 0.11270298 0.11654842 -453.18257 0 1549800 -453.18257 -453.18257 -0.019428206 0.0013524165 -0.049182112 -0.010454922 -453.18257 0 1549900 -453.18257 -453.18257 -0.029672779 -0.051346653 -0.0113485 -0.026323185 -453.18257 0 1550000 -453.18257 -453.18257 -0.013527373 -0.0033292975 -0.019582163 -0.017670657 -453.18257 0 1550100 -453.18257 -453.18257 0.0089253946 -0.016658389 0.017520286 0.025914287 -453.18257 0 1550200 -453.18257 -453.18257 0.0066147411 0.01904106 -0.00070204335 0.0015052061 -453.18257 0 1550248 -453.18257 -453.18257 0.016402908 0.012329674 0.02047402 0.016405029 -453.18257 0 Loop time of 1.25694 on 1 procs for 1250 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 = -453.181871089 -453.182567853 -453.182567853 Force two-norm initial, final = 0.263023 3.26311e-05 Force max component initial, final = 0.199256 2.17561e-05 Final line search alpha, max atom move = 1 2.17561e-05 Iterations, force evaluations = 1250 2515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92036 | 0.92036 | 0.92036 | 0.0 | 73.22 Neigh | 0.17228 | 0.17228 | 0.17228 | 0.0 | 13.71 Comm | 0.039059 | 0.039059 | 0.039059 | 0.0 | 3.11 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.10 Other | | 0.1237 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 214 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550248 -453.23164 -453.23164 -24.985767 92.278569 -146.98256 -20.253312 -453.23164 0 1550300 -453.23271 -453.23271 56.956528 70.520043 91.6294 8.7201421 -453.23271 0 1550400 -453.23278 -453.23278 3.8141861 8.2606188 12.688441 -9.5065021 -453.23278 0 1550500 -453.23285 -453.23285 -12.117228 -14.146541 -18.673684 -3.5314582 -453.23285 0 1550600 -453.2329 -453.2329 1.1582888 0.28655751 -0.57327143 3.7615803 -453.2329 0 1550700 -453.2329 -453.2329 0.12741964 0.18726696 -0.16990898 0.36490093 -453.2329 0 1550800 -453.2329 -453.2329 -0.23630435 -0.092637828 1.7467628 -2.3630381 -453.2329 0 1550900 -453.2329 -453.2329 -0.067384192 -0.063685449 -0.060045705 -0.078421423 -453.2329 0 1551000 -453.2329 -453.2329 -0.18020703 -0.094045807 -0.19864738 -0.24792791 -453.2329 0 1551100 -453.2329 -453.2329 -0.0046299931 -0.016417027 -0.00085821064 0.0033852582 -453.2329 0 1551200 -453.2329 -453.2329 -0.00010128228 -0.00019615481 -4.5589579e-06 -0.00010313308 -453.2329 0 1551300 -453.2329 -453.2329 -0.00019649144 -0.00011390924 -0.00032654352 -0.00014902156 -453.2329 0 1551400 -453.2329 -453.2329 1.3403062e-08 8.4251427e-08 7.7235664e-08 -1.2127791e-07 -453.2329 0 1551500 -453.2329 -453.2329 4.9808075e-08 4.5208458e-09 5.5101156e-08 8.9802223e-08 -453.2329 0 1551600 -453.2329 -453.2329 7.025762e-09 7.6336762e-09 7.2450246e-09 6.1985852e-09 -453.2329 0 1551601 -453.2329 -453.2329 -3.0604066e-09 2.714961e-09 -5.5173854e-09 -6.3787953e-09 -453.2329 0 Loop time of 1.65011 on 1 procs for 1353 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 = -453.231635508 -453.232897951 -453.232897951 Force two-norm initial, final = 0.217793 1.22426e-11 Force max component initial, final = 0.156174 6.77768e-12 Final line search alpha, max atom move = 1 6.77768e-12 Iterations, force evaluations = 1353 2723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2339 | 1.2339 | 1.2339 | 0.0 | 74.78 Neigh | 0.16756 | 0.16756 | 0.16756 | 0.0 | 10.15 Comm | 0.065095 | 0.065095 | 0.065095 | 0.0 | 3.94 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.02 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.10 Other | | 0.1816 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 370 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551601 -453.25402 -453.25402 -318.20575 -214.88159 -137.97037 -601.76529 -453.25402 0 1551700 -453.25559 -453.25559 -14.736548 -14.844469 -15.985486 -13.379689 -453.25559 0 1551800 -453.25565 -453.25565 3.3978775 6.1423023 4.7862994 -0.73496913 -453.25565 0 1551900 -453.25568 -453.25568 24.135687 27.989904 31.141754 13.275403 -453.25568 0 1552000 -453.25569 -453.25569 -1.6556593 -2.1864444 -2.1386492 -0.64188436 -453.25569 0 1552100 -453.25569 -453.25569 -0.031168048 0.40283907 0.51414343 -1.0104866 -453.25569 0 1552200 -453.25569 -453.25569 -0.025373808 -0.006618082 -0.036483202 -0.03302014 -453.25569 0 1552300 -453.25569 -453.25569 -0.026732062 -0.0010932278 -0.061763241 -0.017339717 -453.25569 0 1552400 -453.25569 -453.25569 2.8681671e-05 0.0011122905 -0.0067409745 0.005714729 -453.25569 0 1552437 -453.25569 -453.25569 -0.0027097577 -0.01013874 -0.00032870441 0.0023381711 -453.25569 0 Loop time of 1.07855 on 1 procs for 836 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 = -453.254017792 -453.255693963 -453.255693963 Force two-norm initial, final = 0.704863 1.11216e-05 Force max component initial, final = 0.639394 1.077e-05 Final line search alpha, max atom move = 1 1.077e-05 Iterations, force evaluations = 836 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76955 | 0.76955 | 0.76955 | 0.0 | 71.35 Neigh | 0.15711 | 0.15711 | 0.15711 | 0.0 | 14.57 Comm | 0.035726 | 0.035726 | 0.035726 | 0.0 | 3.31 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.09 Other | | 0.115 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 330 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552437 -453.25894 -453.25894 -361.89663 -402.7733 -371.41836 -311.49824 -453.25894 0 1552500 -453.25935 -453.25935 3.7907433 5.6357463 15.181407 -9.4449236 -453.25935 0 1552600 -453.25936 -453.25936 18.422899 20.837116 15.030931 19.40065 -453.25936 0 1552700 -453.25936 -453.25936 2.0402614 1.4466399 1.6915744 2.9825699 -453.25936 0 1552800 -453.25937 -453.25937 0.97699286 1.5464004 0.66484261 0.71973562 -453.25937 0 1552900 -453.25937 -453.25937 -0.11463251 -0.10347066 -0.092638379 -0.14778848 -453.25937 0 1553000 -453.25937 -453.25937 -0.085013783 -0.13336782 -0.010004244 -0.11166928 -453.25937 0 1553100 -453.25937 -453.25937 -0.12888015 -0.12925661 -0.068633227 -0.18875061 -453.25937 0 1553200 -453.25937 -453.25937 -0.18694537 -0.046863484 -0.28057912 -0.23339352 -453.25937 0 1553300 -453.25937 -453.25937 0.028417385 0.04156604 0.015797421 0.027888694 -453.25937 0 1553351 -453.25937 -453.25937 -0.00094746791 -0.0010574263 -0.0011774905 -0.00060748695 -453.25937 0 Loop time of 1.04713 on 1 procs for 914 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 = -453.258935601 -453.259365313 -453.259365313 Force two-norm initial, final = 0.673657 2.46132e-06 Force max component initial, final = 0.42788 1.25081e-06 Final line search alpha, max atom move = 1 1.25081e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80228 | 0.80228 | 0.80228 | 0.0 | 76.62 Neigh | 0.075617 | 0.075617 | 0.075617 | 0.0 | 7.22 Comm | 0.044523 | 0.044523 | 0.044523 | 0.0 | 4.25 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.10 Other | | 0.1234 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3848 ave 3848 max 3848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 152 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553351 -453.2408 -453.2408 -127.81978 -218.06021 -99.984158 -65.414983 -453.2408 0 1553400 -453.24083 -453.24083 0.30569326 -1.2545522 -1.6907319 3.8623639 -453.24083 0 1553500 -453.24083 -453.24083 -2.4916261 -0.4670405 -2.8894748 -4.118363 -453.24083 0 1553600 -453.24083 -453.24083 -0.55667394 1.6620533 0.40006973 -3.7321448 -453.24083 0 1553700 -453.24083 -453.24083 0.14886418 0.057062691 0.17082249 0.21870737 -453.24083 0 1553800 -453.24083 -453.24083 0.082295079 0.36931092 0.21085374 -0.33327942 -453.24083 0 1553900 -453.24083 -453.24083 -0.0066226378 -0.03165414 0.014723875 -0.0029376481 -453.24083 0 1554000 -453.24083 -453.24083 -7.1831863e-05 -0.00075814921 -0.0004227184 0.00096537202 -453.24083 0 1554100 -453.24083 -453.24083 -5.4836806e-06 2.1858514e-07 -1.0928099e-05 -5.7415275e-06 -453.24083 0 1554200 -453.24083 -453.24083 -1.1826186e-08 -3.8002264e-09 -3.363793e-08 1.9595994e-09 -453.24083 0 1554256 -453.24083 -453.24083 2.884688e-09 5.0840542e-09 6.3925511e-09 -2.8225413e-09 -453.24083 0 Loop time of 1.12439 on 1 procs for 905 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 = -453.240797815 -453.240834226 -453.240834226 Force two-norm initial, final = 0.264592 1.19457e-11 Force max component initial, final = 0.231615 6.78933e-12 Final line search alpha, max atom move = 1 6.78933e-12 Iterations, force evaluations = 905 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92177 | 0.92177 | 0.92177 | 0.0 | 81.98 Neigh | 0.0393 | 0.0393 | 0.0393 | 0.0 | 3.50 Comm | 0.044583 | 0.044583 | 0.044583 | 0.0 | 3.97 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.09 Other | | 0.1175 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3841 ave 3841 max 3841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554256 -453.20355 -453.20355 -56.557969 -165.06014 -13.05063 8.4368598 -453.20355 0 1554300 -453.20393 -453.20393 -16.338779 -17.050486 -17.102305 -14.863546 -453.20393 0 1554400 -453.20398 -453.20398 21.51279 8.6819514 2.0342028 53.822217 -453.20398 0 1554500 -453.204 -453.204 0.030396085 -1.2258322 -1.3956009 2.7126214 -453.204 0 1554600 -453.20402 -453.20402 10.130295 12.289699 12.503404 5.5977811 -453.20402 0 1554700 -453.20405 -453.20405 -0.26157595 -8.5821405 10.611856 -2.8144428 -453.20405 0 1554800 -453.20405 -453.20405 -0.4658474 -0.51727267 -0.53676687 -0.34350266 -453.20405 0 1554900 -453.20405 -453.20405 -3.2492521 -0.79378023 -1.0025377 -7.9514383 -453.20405 0 1555000 -453.20405 -453.20405 -0.0074250067 -0.0058463153 -0.044245362 0.027816657 -453.20405 0 1555100 -453.20405 -453.20405 0.020363796 0.038286298 0.002018794 0.020786295 -453.20405 0 1555169 -453.20405 -453.20405 -0.0072456796 -0.0097888501 -0.0039570068 -0.0079911817 -453.20405 0 Loop time of 1.11973 on 1 procs for 913 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 = -453.203554568 -453.204053953 -453.204053953 Force two-norm initial, final = 0.188543 1.7492e-05 Force max component initial, final = 0.175309 1.03986e-05 Final line search alpha, max atom move = 1 1.03986e-05 Iterations, force evaluations = 913 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82031 | 0.82031 | 0.82031 | 0.0 | 73.26 Neigh | 0.15764 | 0.15764 | 0.15764 | 0.0 | 14.08 Comm | 0.037657 | 0.037657 | 0.037657 | 0.0 | 3.36 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.10 Other | | 0.1028 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 346 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555169 -453.15353 -453.15353 -112.97221 -148.66766 -38.803839 -151.44514 -453.15353 0 1555200 -453.15402 -453.15402 8.1745901 4.7356457 0.037820651 19.750304 -453.15402 0 1555300 -453.15409 -453.15409 -2.591941 2.4576933 3.8000974 -14.033614 -453.15409 0 1555400 -453.15411 -453.15411 5.3103839 16.629446 5.4155121 -6.1138067 -453.15411 0 1555500 -453.15412 -453.15412 -2.6627408 -1.8206599 -1.5455108 -4.6220516 -453.15412 0 1555600 -453.15412 -453.15412 -5.6136004 -6.1655255 -6.1896244 -4.4856513 -453.15412 0 1555700 -453.15413 -453.15413 -3.0242977 -5.0288066 1.4251155 -5.469202 -453.15413 0 1555800 -453.15414 -453.15414 -0.018486378 -0.27955815 -0.077027634 0.30112665 -453.15414 0 1555900 -453.15414 -453.15414 -0.006268107 -0.0057819919 -0.005967556 -0.0070547732 -453.15414 0 1556000 -453.15414 -453.15414 -7.3970132e-06 -1.1515095e-05 -1.5341625e-05 4.6656808e-06 -453.15414 0 1556062 -453.15414 -453.15414 -1.2206339e-06 -1.0384976e-06 -1.1225014e-06 -1.5009027e-06 -453.15414 0 Loop time of 1.1911 on 1 procs for 893 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 = -453.153530013 -453.154136126 -453.154136126 Force two-norm initial, final = 0.247663 2.27786e-09 Force max component initial, final = 0.160852 1.59417e-09 Final line search alpha, max atom move = 1 1.59417e-09 Iterations, force evaluations = 893 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77281 | 0.77281 | 0.77281 | 0.0 | 64.88 Neigh | 0.24131 | 0.24131 | 0.24131 | 0.0 | 20.26 Comm | 0.039179 | 0.039179 | 0.039179 | 0.0 | 3.29 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.09 Other | | 0.1366 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3834 ave 3834 max 3834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 382 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556062 -453.09582 -453.09582 71.393693 -63.256327 53.820121 223.61729 -453.09582 0 1556100 -453.09666 -453.09666 1.0551352 -6.397333 1.358015 8.2047235 -453.09666 0 1556200 -453.09669 -453.09669 -1.3695231 5.8393299 -5.5428426 -4.4050568 -453.09669 0 1556300 -453.09669 -453.09669 1.1255596 1.0224751 1.1485859 1.2056178 -453.09669 0 1556400 -453.0967 -453.0967 0.3199734 0.934017 0.030825587 -0.0049223844 -453.0967 0 1556500 -453.0967 -453.0967 -0.22553196 -0.21183348 -0.25115865 -0.21360375 -453.0967 0 1556600 -453.0967 -453.0967 -0.011096349 -0.043005459 -0.02926999 0.038986401 -453.0967 0 1556700 -453.0967 -453.0967 -0.0016586838 -0.00039585696 -0.00032730918 -0.0042528852 -453.0967 0 1556800 -453.0967 -453.0967 -0.00027597558 0.0020803685 -0.0027541477 -0.00015414758 -453.0967 0 1556900 -453.0967 -453.0967 9.6915486e-07 8.740003e-07 1.36311e-06 6.7035431e-07 -453.0967 0 1556981 -453.0967 -453.0967 -8.7641671e-07 -7.5677653e-07 -7.6577016e-07 -1.1067034e-06 -453.0967 0 Loop time of 1.19434 on 1 procs for 919 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 = -453.095822281 -453.09669594 -453.09669594 Force two-norm initial, final = 0.283903 1.64981e-09 Force max component initial, final = 0.237492 1.17525e-09 Final line search alpha, max atom move = 1 1.17525e-09 Iterations, force evaluations = 919 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9528 | 0.9528 | 0.9528 | 0.0 | 79.78 Neigh | 0.066492 | 0.066492 | 0.066492 | 0.0 | 5.57 Comm | 0.032584 | 0.032584 | 0.032584 | 0.0 | 2.73 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.09 Other | | 0.1412 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3855 ave 3855 max 3855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556981 -453.03502 -453.03502 160.7625 8.1071049 87.569607 386.61078 -453.03502 0 1557000 -453.03617 -453.03617 -91.004957 -204.14771 -70.0908 1.223638 -453.03617 0 1557100 -453.0363 -453.0363 33.817527 33.755847 51.796664 15.900072 -453.0363 0 1557200 -453.03632 -453.03632 -1.0012223 0.70454152 -2.1417593 -1.5664491 -453.03632 0 1557300 -453.03632 -453.03632 0.03995221 -0.30390386 0.31013998 0.11362051 -453.03632 0 1557400 -453.03632 -453.03632 -0.18019994 -0.2676075 -0.12583615 -0.14715617 -453.03632 0 1557500 -453.03632 -453.03632 -0.039258865 -0.006478845 -0.30232674 0.19102899 -453.03632 0 1557600 -453.03632 -453.03632 0.00064674615 -0.0015449016 0.0027152917 0.00076984832 -453.03632 0 1557700 -453.03632 -453.03632 1.122816e-05 0.00041707366 -0.00049403368 0.0001106445 -453.03632 0 1557800 -453.03632 -453.03632 1.6817941e-07 -8.6694871e-08 5.1047344e-07 8.0759674e-08 -453.03632 0 1557900 -453.03632 -453.03632 -4.8819351e-08 -3.4488178e-08 -6.5731331e-08 -4.6238545e-08 -453.03632 0 1557967 -453.03632 -453.03632 -9.3184804e-10 -3.1612272e-09 -5.9141568e-10 9.570987e-10 -453.03632 0 Loop time of 1.22064 on 1 procs for 986 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 = -453.035024499 -453.036320788 -453.036320788 Force two-norm initial, final = 0.446411 5.08236e-12 Force max component initial, final = 0.41062 3.3582e-12 Final line search alpha, max atom move = 1 3.3582e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99049 | 0.99049 | 0.99049 | 0.0 | 81.15 Neigh | 0.069129 | 0.069129 | 0.069129 | 0.0 | 5.66 Comm | 0.03074 | 0.03074 | 0.03074 | 0.0 | 2.52 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.09 Other | | 0.129 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3834 ave 3834 max 3834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 164 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557967 -452.97714 -452.97714 264.21317 181.83643 122.26929 488.53378 -452.97714 0 1558000 -452.97869 -452.97869 91.985902 102.03322 52.471094 121.45339 -452.97869 0 1558100 -452.97879 -452.97879 -19.251432 6.4989089 -4.6196492 -59.633556 -452.97879 0 1558200 -452.9788 -452.9788 -7.7683249 -7.6842328 -8.7974242 -6.8233176 -452.9788 0 1558300 -452.9788 -452.9788 -0.36241658 1.0631806 2.5016978 -4.6521281 -452.9788 0 1558400 -452.9788 -452.9788 -0.61485485 -0.58152937 -0.59157032 -0.67146485 -452.9788 0 1558500 -452.9788 -452.9788 -0.24062948 -0.42082698 -0.092199425 -0.20886204 -452.9788 0 1558587 -452.9788 -452.9788 0.016597 0.009863043 0.015583368 0.02434459 -452.9788 0 Loop time of 0.714812 on 1 procs for 620 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 = -452.977141685 -452.978797605 -452.978797605 Force two-norm initial, final = 0.591239 5.56423e-05 Force max component initial, final = 0.518924 2.58571e-05 Final line search alpha, max atom move = 1 2.58571e-05 Iterations, force evaluations = 620 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50166 | 0.50166 | 0.50166 | 0.0 | 70.18 Neigh | 0.10871 | 0.10871 | 0.10871 | 0.0 | 15.21 Comm | 0.047885 | 0.047885 | 0.047885 | 0.0 | 6.70 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.09 Other | | 0.05574 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 192 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 : 1558587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558587 -452.9325 -452.9325 408.72939 491.17056 169.42509 565.5925 -452.9325 0 1558600 -452.93401 -452.93401 97.900844 106.8059 123.15819 63.738444 -452.93401 0 1558700 -452.93452 -452.93452 -46.899702 -3.2271786 -58.960993 -78.510935 -452.93452 0 1558800 -452.93455 -452.93455 -0.018412802 -1.3749798 2.5922396 -1.2724983 -452.93455 0 1558900 -452.93456 -452.93456 -1.3674994 -1.2582601 -0.97886905 -1.865369 -452.93456 0 1559000 -452.93456 -452.93456 0.47372673 0.30399132 0.45518485 0.66200403 -452.93456 0 1559100 -452.93456 -452.93456 0.38550094 0.2645408 0.56885285 0.32310918 -452.93456 0 1559200 -452.93456 -452.93456 -0.25391726 -0.12928358 -0.24780083 -0.38466736 -452.93456 0 1559285 -452.93456 -452.93456 0.0052282517 0.02058327 -0.0029972231 -0.0019012919 -452.93456 0 Loop time of 0.854265 on 1 procs for 698 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 = -452.932495611 -452.934562782 -452.934562782 Force two-norm initial, final = 0.834042 2.33502e-05 Force max component initial, final = 0.60087 2.18667e-05 Final line search alpha, max atom move = 1 2.18667e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55564 | 0.55564 | 0.55564 | 0.0 | 65.04 Neigh | 0.19594 | 0.19594 | 0.19594 | 0.0 | 22.94 Comm | 0.028998 | 0.028998 | 0.028998 | 0.0 | 3.39 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.09 Other | | 0.07277 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 310 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559285 -452.89667 -452.89667 93.749987 -92.578094 35.412919 338.41514 -452.89667 0 1559300 -452.89719 -452.89719 -8.4380727 -71.135966 -10.558313 56.380061 -452.89719 0 1559400 -452.89731 -452.89731 -6.0332404 -12.911269 7.2968645 -12.485316 -452.89731 0 1559500 -452.89731 -452.89731 -0.2032184 -1.0083487 -1.0933231 1.4920166 -452.89731 0 1559600 -452.89731 -452.89731 -0.4142455 -0.38247112 -0.44379921 -0.41646617 -452.89731 0 1559700 -452.89731 -452.89731 -0.015431173 0.10507598 -0.001761834 -0.14960766 -452.89731 0 1559800 -452.89731 -452.89731 -0.22665382 -0.11796549 -0.29459865 -0.26739734 -452.89731 0 1559900 -452.89731 -452.89731 -0.034665035 -0.018281536 -0.058341122 -0.027372446 -452.89731 0 1559927 -452.89731 -452.89731 0.096479364 0.13128999 0.045683137 0.11246496 -452.89731 0 Loop time of 0.630256 on 1 procs for 642 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 = -452.896671716 -452.897310823 -452.897310823 Force two-norm initial, final = 0.38632 0.000228983 Force max component initial, final = 0.359609 0.00013954 Final line search alpha, max atom move = 1 0.00013954 Iterations, force evaluations = 642 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47806 | 0.47806 | 0.47806 | 0.0 | 75.85 Neigh | 0.060205 | 0.060205 | 0.060205 | 0.0 | 9.55 Comm | 0.021979 | 0.021979 | 0.021979 | 0.0 | 3.49 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.11 Other | | 0.0692 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 136 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 : 1559927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559927 -452.86522 -452.86522 189.01942 166.61084 47.082829 353.3646 -452.86522 0 1560000 -452.86582 -452.86582 4.5081868 28.643307 -3.3903879 -11.728358 -452.86582 0 1560100 -452.86583 -452.86583 13.610254 29.290528 32.973503 -21.433269 -452.86583 0 1560200 -452.86584 -452.86584 0.011911723 1.0673244 0.03274354 -1.0643327 -452.86584 0 1560300 -452.86584 -452.86584 -0.0052750694 -0.065578287 -0.02446141 0.074214488 -452.86584 0 1560400 -452.86584 -452.86584 -0.16868372 -0.2108258 -0.33802395 0.042798592 -452.86584 0 1560500 -452.86584 -452.86584 0.032946933 -0.0042890608 0.037036387 0.066093472 -452.86584 0 1560560 -452.86584 -452.86584 0.050214579 0.12237059 0.011586496 0.016686654 -452.86584 0 Loop time of 0.788204 on 1 procs for 633 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 = -452.865218476 -452.865837996 -452.865837996 Force two-norm initial, final = 0.427651 0.000132551 Force max component initial, final = 0.375517 0.000130049 Final line search alpha, max atom move = 1 0.000130049 Iterations, force evaluations = 633 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53732 | 0.53732 | 0.53732 | 0.0 | 68.17 Neigh | 0.11117 | 0.11117 | 0.11117 | 0.0 | 14.10 Comm | 0.047964 | 0.047964 | 0.047964 | 0.0 | 6.09 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.09 Other | | 0.09091 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 188 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560560 -452.84798 -452.84798 359.54258 605.62064 53.062077 419.94501 -452.84798 0 1560600 -452.84884 -452.84884 35.121527 58.57785 69.925187 -23.138456 -452.84884 0 1560700 -452.84894 -452.84894 69.017813 73.303227 84.346025 49.404186 -452.84894 0 1560800 -452.84894 -452.84894 -1.513895 -1.5560683 -1.2639166 -1.7217001 -452.84894 0 1560900 -452.84894 -452.84894 0.72423602 0.41011698 0.31614879 1.4464423 -452.84894 0 1561000 -452.84894 -452.84894 -0.18922859 -0.65259745 0.16316691 -0.078255242 -452.84894 0 1561100 -452.84894 -452.84894 0.052641015 0.036121744 0.08725266 0.034548643 -452.84894 0 1561200 -452.84894 -452.84894 0.025549544 0.014366588 0.035118548 0.027163497 -452.84894 0 1561300 -452.84894 -452.84894 -0.0024186152 -0.0060839256 -0.0049370053 0.0037650854 -452.84894 0 1561400 -452.84894 -452.84894 -0.00165705 -0.0046142884 -0.00078992374 0.00043306207 -452.84894 0 1561500 -452.84894 -452.84894 -0.00028958374 -0.00042579838 -8.399035e-05 -0.00035896249 -452.84894 0 1561544 -452.84894 -452.84894 -6.7062804e-05 -7.4178855e-05 -9.4467363e-05 -3.2542193e-05 -452.84894 0 Loop time of 1.25972 on 1 procs for 984 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 = -452.847978766 -452.848944051 -452.848944051 Force two-norm initial, final = 0.791251 1.32501e-07 Force max component initial, final = 0.643659 1.00454e-07 Final line search alpha, max atom move = 1 1.00454e-07 Iterations, force evaluations = 984 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91987 | 0.91987 | 0.91987 | 0.0 | 73.02 Neigh | 0.1605 | 0.1605 | 0.1605 | 0.0 | 12.74 Comm | 0.053142 | 0.053142 | 0.053142 | 0.0 | 4.22 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.08 Other | | 0.125 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 192 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561544 -452.84043 -452.84043 82.196364 -41.243964 27.312381 260.52068 -452.84043 0 1561600 -452.8407 -452.8407 -5.1686431 3.896364 -19.931851 0.52955724 -452.8407 0 1561700 -452.84076 -452.84076 1.9446501 0.11737977 -0.44161696 6.1581876 -452.84076 0 1561800 -452.84076 -452.84076 -0.29045575 0.13999684 0.24724459 -1.2586087 -452.84076 0 1561900 -452.84077 -452.84077 0.068295393 1.1165915 1.4186577 -2.3303631 -452.84077 0 1562000 -452.84077 -452.84077 -0.33086996 -0.54602564 0.042628426 -0.48921267 -452.84077 0 1562070 -452.84077 -452.84077 -0.040094643 -0.019608026 -0.055746886 -0.044929017 -452.84077 0 Loop time of 1.1186 on 1 procs for 526 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 = -452.840433425 -452.840773427 -452.840773427 Force two-norm initial, final = 0.284563 9.69209e-05 Force max component initial, final = 0.276944 5.9269e-05 Final line search alpha, max atom move = 1 5.9269e-05 Iterations, force evaluations = 526 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73079 | 0.73079 | 0.73079 | 0.0 | 65.33 Neigh | 0.22172 | 0.22172 | 0.22172 | 0.0 | 19.82 Comm | 0.056602 | 0.056602 | 0.056602 | 0.0 | 5.06 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.05 Other | | 0.1088 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 224 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562070 -452.84254 -452.84254 -91.480905 -578.34376 32.764276 271.13677 -452.84254 0 1562100 -452.8431 -452.8431 -47.802983 -54.971305 -67.504397 -20.933249 -452.8431 0 1562200 -452.84326 -452.84326 -18.863596 4.3590176 6.2679707 -67.217777 -452.84326 0 1562300 -452.84328 -452.84328 0.30822906 -1.1496016 -0.72820084 2.8024896 -452.84328 0 1562400 -452.84328 -452.84328 -1.3386811 -1.6557881 -1.698483 -0.66177217 -452.84328 0 1562500 -452.84328 -452.84328 -0.67561006 0.54155866 0.62614275 -3.1945316 -452.84328 0 1562600 -452.84328 -452.84328 3.333029 3.8497241 2.8614849 3.2878779 -452.84328 0 1562700 -452.84328 -452.84328 -0.27993241 -0.022932463 -0.05724572 -0.75961905 -452.84328 0 1562800 -452.84328 -452.84328 0.17754739 -0.023495406 -0.3133268 0.86946438 -452.84328 0 1562900 -452.84328 -452.84328 0.1932044 0.2936018 0.29254862 -0.0065372325 -452.84328 0 1563000 -452.84328 -452.84328 -0.79025326 -1.2305987 -1.3813826 0.24122148 -452.84328 0 1563100 -452.84329 -452.84329 -0.0034138447 -0.0014878868 -0.0051083142 -0.003645333 -452.84329 0 1563200 -452.84329 -452.84329 -0.00086981237 -0.00075598131 -0.00086434533 -0.00098911047 -452.84329 0 1563300 -452.84329 -452.84329 -7.9827679e-05 -9.2384445e-05 -6.9519797e-05 -7.7578795e-05 -452.84329 0 1563373 -452.84329 -452.84329 3.1719247e-08 2.4299574e-07 -2.7456855e-08 -1.2038114e-07 -452.84329 0 Loop time of 1.45403 on 1 procs for 1303 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 = -452.842535862 -452.843285027 -452.843285027 Force two-norm initial, final = 0.682967 4.7562e-10 Force max component initial, final = 0.61485 2.58473e-10 Final line search alpha, max atom move = 1 2.58473e-10 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.091 | 1.091 | 1.091 | 0.0 | 75.04 Neigh | 0.1602 | 0.1602 | 0.1602 | 0.0 | 11.02 Comm | 0.056195 | 0.056195 | 0.056195 | 0.0 | 3.86 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.02 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.09 Other | | 0.145 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 212 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563373 -452.85954 -452.85954 -194.66459 -205.0699 -71.721957 -307.20191 -452.85954 0 1563400 -452.86053 -452.86053 -18.427008 62.684496 -23.162773 -94.802749 -452.86053 0 1563500 -452.8607 -452.8607 -13.430471 16.31533 -47.36362 -9.2431216 -452.8607 0 1563600 -452.86075 -452.86075 -3.6534033 -4.8887251 -11.273324 5.2018393 -452.86075 0 1563700 -452.86079 -452.86079 -4.1044667 -5.6868529 -5.7513407 -0.87520657 -452.86079 0 1563800 -452.86079 -452.86079 -3.0340641 3.9947082 0.68279996 -13.779701 -452.86079 0 1563900 -452.8608 -452.8608 0.27807923 0.6004542 -0.4021959 0.63597938 -452.8608 0 1564000 -452.8608 -452.8608 -0.030228469 -0.018399124 -0.021679515 -0.050606768 -452.8608 0 1564100 -452.8608 -452.8608 -0.0097683485 -0.033297315 0.05091831 -0.04692604 -452.8608 0 1564200 -452.8608 -452.8608 -0.017116882 -0.0033099107 -0.013359146 -0.034681591 -452.8608 0 1564300 -452.8608 -452.8608 0.0017633642 -0.0040548355 -0.0095193306 0.018864259 -452.8608 0 1564400 -452.8608 -452.8608 -0.0015548403 -0.0048756301 0.010980101 -0.010768991 -452.8608 0 1564442 -452.8608 -452.8608 -0.003751374 -0.003380542 -0.0019683263 -0.0059052536 -452.8608 0 Loop time of 1.23501 on 1 procs for 1069 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 = -452.859540466 -452.860797859 -452.860797859 Force two-norm initial, final = 0.413326 1.00593e-05 Force max component initial, final = 0.326593 6.27794e-06 Final line search alpha, max atom move = 1 6.27794e-06 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86836 | 0.86836 | 0.86836 | 0.0 | 70.31 Neigh | 0.19501 | 0.19501 | 0.19501 | 0.0 | 15.79 Comm | 0.049794 | 0.049794 | 0.049794 | 0.0 | 4.03 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.08 Other | | 0.1206 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 353 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564442 -452.88509 -452.88509 75.977658 23.66274 7.3185911 196.95164 -452.88509 0 1564500 -452.88571 -452.88571 -27.895964 -33.658062 -33.342979 -16.686849 -452.88571 0 1564600 -452.88575 -452.88575 2.481634 1.0829118 1.101331 5.2606591 -452.88575 0 1564700 -452.88577 -452.88577 -8.6791891 -10.16558 -10.246772 -5.6252154 -452.88577 0 1564800 -452.88577 -452.88577 -1.1083444 -0.74986312 1.4497124 -4.0248824 -452.88577 0 1564900 -452.88578 -452.88578 -13.058901 -3.1653164 -19.444602 -16.566784 -452.88578 0 1565000 -452.88578 -452.88578 -0.60843515 -0.76622003 -0.92146771 -0.13761771 -452.88578 0 1565100 -452.88578 -452.88578 -2.798142 -2.627962 -2.4742899 -3.2921743 -452.88578 0 1565200 -452.88578 -452.88578 0.24979771 -1.2549591 2.8836366 -0.87928436 -452.88578 0 1565300 -452.88578 -452.88578 -0.0092183881 -0.011494983 -0.0063320593 -0.0098281214 -452.88578 0 1565400 -452.88578 -452.88578 -0.013370331 -0.035490698 0.0078285283 -0.012448822 -452.88578 0 1565500 -452.88578 -452.88578 6.0836986e-05 0.00095484526 0.0010207459 -0.0017930802 -452.88578 0 1565502 -452.88578 -452.88578 -0.0011192678 -0.0010541738 -0.00112204 -0.0011815896 -452.88578 0 Loop time of 0.965301 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.885090825 -452.88577748 -452.88577748 Force two-norm initial, final = 0.228116 2.08032e-06 Force max component initial, final = 0.209362 1.25598e-06 Final line search alpha, max atom move = 1 1.25598e-06 Iterations, force evaluations = 1060 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69997 | 0.69997 | 0.69997 | 0.0 | 72.51 Neigh | 0.14116 | 0.14116 | 0.14116 | 0.0 | 14.62 Comm | 0.036 | 0.036 | 0.036 | 0.0 | 3.73 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.11 Other | | 0.08693 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 340 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565502 -452.9123 -452.9123 -406.25691 -409.07902 -181.53411 -628.15761 -452.9123 0 1565600 -452.91429 -452.91429 -33.827805 -23.711028 -28.359351 -49.413036 -452.91429 0 1565700 -452.91434 -452.91434 -6.6585722 -7.5147432 -7.5016887 -4.9592847 -452.91434 0 1565800 -452.91434 -452.91434 -7.4864368 -10.101217 -10.654022 -1.7040717 -452.91434 0 1565900 -452.91434 -452.91434 0.81000736 0.1063883 1.2790486 1.0445851 -452.91434 0 1566000 -452.91434 -452.91434 -0.19041316 -0.36139432 0.25618249 -0.46602764 -452.91434 0 1566100 -452.91434 -452.91434 -0.01498044 -0.010440232 0.027024875 -0.061525962 -452.91434 0 1566200 -452.91434 -452.91434 0.00042400686 0.00041803508 -2.6967001e-05 0.00088095252 -452.91434 0 1566300 -452.91434 -452.91434 -3.0592416e-08 8.9460897e-08 1.6384456e-07 -3.4508271e-07 -452.91434 0 1566400 -452.91434 -452.91434 6.6207402e-09 1.8772571e-08 -4.5007135e-08 4.6096784e-08 -452.91434 0 1566413 -452.91434 -452.91434 -6.0502606e-08 -3.7586752e-08 -1.4724479e-07 3.3237263e-09 -452.91434 0 Loop time of 1.03073 on 1 procs for 911 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 = -452.912302329 -452.914343568 -452.914343568 Force two-norm initial, final = 0.83464 1.67917e-10 Force max component initial, final = 0.667742 1.56462e-10 Final line search alpha, max atom move = 1 1.56462e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80547 | 0.80547 | 0.80547 | 0.0 | 78.15 Neigh | 0.097914 | 0.097914 | 0.097914 | 0.0 | 9.50 Comm | 0.030285 | 0.030285 | 0.030285 | 0.0 | 2.94 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.09 Other | | 0.09595 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 244 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566413 -452.95462 -452.95462 -282.11576 -250.96634 -140.20413 -455.17681 -452.95462 0 1566500 -452.95602 -452.95602 -0.26864156 1.1648888 -7.3673437 5.3965302 -452.95602 0 1566600 -452.95605 -452.95605 0.15367356 -0.06206766 -0.059182314 0.58227064 -452.95605 0 1566700 -452.95605 -452.95605 -0.29108627 0.0041040906 -0.4932133 -0.3841496 -452.95605 0 1566800 -452.95605 -452.95605 0.020575287 -0.012722641 0.065588553 0.008859949 -452.95605 0 1566900 -452.95605 -452.95605 0.017595661 0.016862523 0.019899666 0.016024794 -452.95605 0 1567000 -452.95605 -452.95605 0.01244501 0.028443144 0.0037269945 0.0051648908 -452.95605 0 1567100 -452.95605 -452.95605 0.0034327555 0.0012208376 0.0056950384 0.0033823903 -452.95605 0 1567200 -452.95605 -452.95605 7.3409123e-05 0.00053879076 -7.7355782e-05 -0.00024120761 -452.95605 0 1567206 -452.95605 -452.95605 5.4163934e-05 0.00045248047 -7.920255e-05 -0.00021078612 -452.95605 0 Loop time of 0.796158 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.954622485 -452.956053359 -452.956053359 Force two-norm initial, final = 0.590563 7.8356e-07 Force max component initial, final = 0.483747 4.80837e-07 Final line search alpha, max atom move = 1 4.80837e-07 Iterations, force evaluations = 793 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61466 | 0.61466 | 0.61466 | 0.0 | 77.20 Neigh | 0.070791 | 0.070791 | 0.070791 | 0.0 | 8.89 Comm | 0.028506 | 0.028506 | 0.028506 | 0.0 | 3.58 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.12 Other | | 0.08108 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 150 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567206 -452.99741 -452.99741 -142.90514 -25.871476 -102.06209 -300.78184 -452.99741 0 1567300 -452.99911 -452.99911 6.5584509 -1.2566185 11.222935 9.7090366 -452.99911 0 1567400 -452.99918 -452.99918 1.034124 2.1044969 2.5623363 -1.5644614 -452.99918 0 1567500 -452.99919 -452.99919 -1.8135597 -4.0459199 0.96638177 -2.3611408 -452.99919 0 1567600 -452.9992 -452.9992 -7.3560719 -4.3808861 -3.7570338 -13.930296 -452.9992 0 1567700 -452.99922 -452.99922 -0.34341836 -2.2689525 -2.5179017 3.7565991 -452.99922 0 1567800 -452.99922 -452.99922 -4.3123304 -3.4534113 -4.4300336 -5.0535462 -452.99922 0 1567900 -452.99922 -452.99922 0.22544871 0.82538506 -0.42495496 0.27591603 -452.99922 0 1568000 -452.99922 -452.99922 0.057724076 0.13584025 0.096477208 -0.05914523 -452.99922 0 1568100 -452.99922 -452.99922 0.0010471384 -0.037673726 -0.02196804 0.062783181 -452.99922 0 1568191 -452.99922 -452.99922 0.0016229022 0.0071456292 0.00048232291 -0.0027592456 -452.99922 0 Loop time of 1.78292 on 1 procs for 985 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.997408925 -452.999223095 -452.999223095 Force two-norm initial, final = 0.364657 1.1568e-05 Force max component initial, final = 0.319611 7.59133e-06 Final line search alpha, max atom move = 1 7.59133e-06 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1983 | 1.1983 | 1.1983 | 0.0 | 67.21 Neigh | 0.33563 | 0.33563 | 0.33563 | 0.0 | 18.82 Comm | 0.089212 | 0.089212 | 0.089212 | 0.0 | 5.00 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.05 Other | | 0.1586 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 380 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568191 -453.04699 -453.04699 -485.78648 -211.92171 -115.06996 -1130.3678 -453.04699 0 1568200 -453.05001 -453.05001 90.325811 152.6085 257.3064 -138.93747 -453.05001 0 1568300 -453.05226 -453.05226 -50.95321 -11.349743 -31.374701 -110.13519 -453.05226 0 1568400 -453.05244 -453.05244 -16.076679 -17.931558 -11.365461 -18.933018 -453.05244 0 1568500 -453.05247 -453.05247 -7.5991434 -8.6682535 -7.0769615 -7.0522152 -453.05247 0 1568600 -453.05248 -453.05248 4.8196487 -3.6102815 -4.792664 22.861891 -453.05248 0 1568700 -453.0525 -453.0525 -0.16054413 -0.078789949 -0.3136728 -0.089169627 -453.0525 0 1568800 -453.0525 -453.0525 -0.96159398 -1.2891049 -1.4226194 -0.17305769 -453.0525 0 1568900 -453.0525 -453.0525 0.0092951754 0.17579103 -0.040780495 -0.10712501 -453.0525 0 1569000 -453.0525 -453.0525 0.063387737 0.0022230341 0.13571368 0.052226493 -453.0525 0 1569100 -453.0525 -453.0525 0.0035594619 -0.00036966652 0.0091217771 0.0019262751 -453.0525 0 1569200 -453.0525 -453.0525 0.00037685875 0.00054772395 0.00023636325 0.00034648906 -453.0525 0 1569270 -453.0525 -453.0525 0.001467141 0.0014379217 0.0015627531 0.0014007482 -453.0525 0 Loop time of 0.988248 on 1 procs for 1079 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 = -453.046992917 -453.052499511 -453.052499511 Force two-norm initial, final = 1.24391 2.71032e-06 Force max component initial, final = 1.20096 1.65931e-06 Final line search alpha, max atom move = 1 1.65931e-06 Iterations, force evaluations = 1079 2173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67655 | 0.67655 | 0.67655 | 0.0 | 68.46 Neigh | 0.18811 | 0.18811 | 0.18811 | 0.0 | 19.04 Comm | 0.038921 | 0.038921 | 0.038921 | 0.0 | 3.94 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.11 Other | | 0.0834 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 460 Dangerous builds = 361 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569270 -453.10316 -453.10316 -153.96614 57.519764 -69.334705 -450.08347 -453.10316 0 1569300 -453.10417 -453.10417 4.748011 15.142565 17.111311 -18.009842 -453.10417 0 1569400 -453.10428 -453.10428 -9.801266 -3.8268358 -3.8358484 -21.741114 -453.10428 0 1569500 -453.1043 -453.1043 -0.9132879 -2.1074017 0.06034523 -0.69280725 -453.1043 0 1569600 -453.1043 -453.1043 1.1869749 1.2005828 1.1956431 1.1646988 -453.1043 0 1569700 -453.1043 -453.1043 -0.012633221 -0.037514165 -0.09979926 0.099413762 -453.1043 0 1569800 -453.1043 -453.1043 0.38523286 0.54867414 -0.1772006 0.78422503 -453.1043 0 1569900 -453.1043 -453.1043 0.22639929 0.16482295 0.40041121 0.11396372 -453.1043 0 1570000 -453.1043 -453.1043 -0.0070911147 -0.006745049 -0.0079769092 -0.0065513861 -453.1043 0 1570100 -453.1043 -453.1043 -0.012052872 -0.011749315 -0.010324171 -0.01408513 -453.1043 0 1570121 -453.1043 -453.1043 0.016500583 0.012326236 0.016997386 0.020178128 -453.1043 0 Loop time of 1.26331 on 1 procs for 851 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 = -453.103161138 -453.104303222 -453.104303222 Force two-norm initial, final = 0.501857 3.53901e-05 Force max component initial, final = 0.478035 2.14355e-05 Final line search alpha, max atom move = 1 2.14355e-05 Iterations, force evaluations = 851 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0476 | 1.0476 | 1.0476 | 0.0 | 82.92 Neigh | 0.079645 | 0.079645 | 0.079645 | 0.0 | 6.30 Comm | 0.051527 | 0.051527 | 0.051527 | 0.0 | 4.08 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.06 Other | | 0.0836 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 194 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570121 -453.14423 -453.14423 34.824294 193.91271 -2.4510024 -86.988828 -453.14423 0 1570200 -453.14445 -453.14445 -1.2026219 -0.29291304 -0.31148655 -3.0034661 -453.14445 0 1570300 -453.14445 -453.14445 2.7510975 3.0844493 2.2735075 2.8953356 -453.14445 0 1570400 -453.14445 -453.14445 -0.0016819417 -0.42953124 -0.17744966 0.60193508 -453.14445 0 1570500 -453.14445 -453.14445 -0.50541088 -0.46772676 -0.56491997 -0.48358591 -453.14445 0 1570600 -453.14445 -453.14445 -0.023583831 -0.01976449 -0.027994213 -0.022992789 -453.14445 0 1570700 -453.14445 -453.14445 -0.0013763755 -0.0029462033 -0.0014205825 0.00023765929 -453.14445 0 1570800 -453.14445 -453.14445 -3.46626e-05 -9.6452113e-06 -0.00025681912 0.00016247653 -453.14445 0 1570900 -453.14445 -453.14445 1.6165591e-06 8.9300855e-07 3.3278221e-07 3.6238865e-06 -453.14445 0 1571000 -453.14445 -453.14445 -3.7854356e-07 -2.7721687e-07 -3.5112423e-07 -5.0728956e-07 -453.14445 0 1571029 -453.14445 -453.14445 1.6276925e-07 7.3056181e-08 2.3704264e-07 1.7820893e-07 -453.14445 0 Loop time of 0.705047 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.14423082 -453.144453791 -453.144453791 Force two-norm initial, final = 0.234055 3.29668e-10 Force max component initial, final = 0.205935 2.51756e-10 Final line search alpha, max atom move = 1 2.51756e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56765 | 0.56765 | 0.56765 | 0.0 | 80.51 Neigh | 0.04201 | 0.04201 | 0.04201 | 0.0 | 5.96 Comm | 0.024334 | 0.024334 | 0.024334 | 0.0 | 3.45 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.12 Other | | 0.07003 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 110 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 : 1571029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571029 -453.17019 -453.17019 341.80081 408.35926 137.40903 479.63413 -453.17019 0 1571100 -453.17088 -453.17088 59.46674 65.138032 62.058518 51.20367 -453.17088 0 1571200 -453.17102 -453.17102 -2.421026 -3.2603882 -3.9243809 -0.078308731 -453.17102 0 1571300 -453.17103 -453.17103 -2.3972363 1.0640034 1.0021044 -9.2578169 -453.17103 0 1571400 -453.17103 -453.17103 -0.06997777 0.23113459 -0.039295619 -0.40177229 -453.17103 0 1571500 -453.17103 -453.17103 0.30454761 -0.25145954 0.46475372 0.70034864 -453.17103 0 1571600 -453.17103 -453.17103 0.18045105 0.23836918 0.23633679 0.066647174 -453.17103 0 1571700 -453.17103 -453.17103 0.0036819878 0.0021673474 0.0091452867 -0.00026667074 -453.17103 0 1571800 -453.17103 -453.17103 0.023039689 0.020728374 0.027683048 0.020707646 -453.17103 0 1571900 -453.17103 -453.17103 0.00090662472 0.0031970867 0.00076108261 -0.0012382951 -453.17103 0 1572000 -453.17103 -453.17103 0.0004698836 0.00056429766 0.0013096945 -0.00046434133 -453.17103 0 1572100 -453.17103 -453.17103 9.2967591e-05 -7.5643614e-05 0.00022981379 0.0001247326 -453.17103 0 1572158 -453.17103 -453.17103 0.00011597533 0.00011270761 0.00011751083 0.00011770755 -453.17103 0 Loop time of 0.881085 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 = -453.170189869 -453.171033896 -453.171033896 Force two-norm initial, final = 0.686758 2.83816e-07 Force max component initial, final = 0.509374 1.24995e-07 Final line search alpha, max atom move = 1 1.24995e-07 Iterations, force evaluations = 1129 2267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68245 | 0.68245 | 0.68245 | 0.0 | 77.46 Neigh | 0.080018 | 0.080018 | 0.080018 | 0.0 | 9.08 Comm | 0.03184 | 0.03184 | 0.03184 | 0.0 | 3.61 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.13 Other | | 0.08541 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 210 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572158 -453.18827 -453.18827 496.80665 521.82527 487.20847 481.3862 -453.18827 0 1572200 -453.18931 -453.18931 7.0466086 10.520006 1.8220753 8.7977443 -453.18931 0 1572300 -453.18936 -453.18936 -8.9110302 -5.0813938 -4.9205298 -16.731167 -453.18936 0 1572400 -453.18937 -453.18937 -0.93559573 -2.4240567 -2.56494 2.1822095 -453.18937 0 1572500 -453.18938 -453.18938 -18.919692 -24.505191 -24.921349 -7.3325355 -453.18938 0 1572600 -453.18938 -453.18938 -0.78319001 -0.18588318 -1.9548228 -0.20886401 -453.18938 0 1572700 -453.18938 -453.18938 0.076479795 -0.054071222 0.33062093 -0.047110325 -453.18938 0 1572800 -453.18938 -453.18938 0.0068200248 0.0019152248 0.0063502881 0.012194562 -453.18938 0 1572888 -453.18938 -453.18938 0.003529401 0.0073009975 0.0011152998 0.0021719056 -453.18938 0 Loop time of 0.647103 on 1 procs for 730 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 = -453.188266326 -453.189377368 -453.189377368 Force two-norm initial, final = 0.920931 1.6702e-05 Force max component initial, final = 0.554316 7.75636e-06 Final line search alpha, max atom move = 1 7.75636e-06 Iterations, force evaluations = 730 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45898 | 0.45898 | 0.45898 | 0.0 | 70.93 Neigh | 0.1044 | 0.1044 | 0.1044 | 0.0 | 16.13 Comm | 0.025167 | 0.025167 | 0.025167 | 0.0 | 3.89 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.11 Other | | 0.05775 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 279 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572888 -453.1823 -453.1823 9.1530231 52.75277 -29.244027 3.9503265 -453.1823 0 1572900 -453.18244 -453.18244 39.885087 39.726593 17.664013 62.264656 -453.18244 0 1573000 -453.18245 -453.18245 -9.1474445 -5.059991 -6.3188188 -16.063524 -453.18245 0 1573100 -453.18245 -453.18245 -4.2245862 -4.5897699 -3.6821813 -4.4018075 -453.18245 0 1573200 -453.18246 -453.18246 -2.8758888 -6.2096345 -6.7848259 4.366794 -453.18246 0 1573300 -453.18246 -453.18246 0.954798 -0.39555151 -0.15006463 3.4100101 -453.18246 0 1573400 -453.18246 -453.18246 1.2798624 1.2860878 1.1735621 1.3799374 -453.18246 0 1573500 -453.18246 -453.18246 -0.59819875 -0.70086366 -0.69081683 -0.40291575 -453.18246 0 1573600 -453.18246 -453.18246 -0.078055832 -0.030910735 -0.099814496 -0.10344227 -453.18246 0 1573700 -453.18246 -453.18246 -0.024843945 -0.03965791 -0.024387671 -0.010486254 -453.18246 0 1573800 -453.18246 -453.18246 -0.0011041658 -0.002984232 -0.0010556829 0.00072741738 -453.18246 0 1573844 -453.18246 -453.18246 -0.00087267617 -0.00077449455 -0.0010108805 -0.00083265351 -453.18246 0 Loop time of 0.748408 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.182300709 -453.182458863 -453.182458863 Force two-norm initial, final = 0.0843042 2.12513e-06 Force max component initial, final = 0.0560491 1.07411e-06 Final line search alpha, max atom move = 1 1.07411e-06 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59503 | 0.59503 | 0.59503 | 0.0 | 79.51 Neigh | 0.050266 | 0.050266 | 0.050266 | 0.0 | 6.72 Comm | 0.026593 | 0.026593 | 0.026593 | 0.0 | 3.55 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.13 Other | | 0.07537 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573844 -453.15406 -453.15406 -89.1748 -29.576135 105.588 -343.53626 -453.15406 0 1573900 -453.15463 -453.15463 40.897977 17.340059 -26.267836 131.62171 -453.15463 0 1574000 -453.15467 -453.15467 4.3606413 -6.034954 25.867218 -6.7503398 -453.15467 0 1574100 -453.15469 -453.15469 0.72370331 2.4720959 2.4339922 -2.7349782 -453.15469 0 1574200 -453.15469 -453.15469 2.3660974 5.6844975 -0.47797628 1.8917711 -453.15469 0 1574300 -453.15469 -453.15469 -0.27484955 -0.30561163 -0.21607248 -0.30286453 -453.15469 0 1574400 -453.15469 -453.15469 -0.24474862 -0.084480501 -0.33780369 -0.31196167 -453.15469 0 1574500 -453.15469 -453.15469 -0.026220882 -0.012604473 -0.019982722 -0.04607545 -453.15469 0 1574595 -453.15469 -453.15469 -0.0031424245 -0.0068303367 0.008808488 -0.011405425 -453.15469 0 Loop time of 0.666773 on 1 procs for 751 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 = -453.154061045 -453.154694999 -453.154694999 Force two-norm initial, final = 0.394037 2.73382e-05 Force max component initial, final = 0.365011 1.21211e-05 Final line search alpha, max atom move = 1 1.21211e-05 Iterations, force evaluations = 751 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47491 | 0.47491 | 0.47491 | 0.0 | 71.22 Neigh | 0.10588 | 0.10588 | 0.10588 | 0.0 | 15.88 Comm | 0.025918 | 0.025918 | 0.025918 | 0.0 | 3.89 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.11 Other | | 0.0592 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 276 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574595 -453.10488 -453.10488 -5.752327 -9.6943823 -119.97588 112.41328 -453.10488 0 1574600 -453.10544 -453.10544 -74.142921 -23.102527 -190.33782 -8.9884131 -453.10544 0 1574700 -453.10551 -453.10551 0.28781934 -0.69731817 -1.6651243 3.2259005 -453.10551 0 1574800 -453.10551 -453.10551 -2.331575 -1.9675129 -2.548288 -2.478924 -453.10551 0 1574900 -453.10551 -453.10551 0.047657462 0.096713344 -0.010191264 0.056450307 -453.10551 0 1575000 -453.10551 -453.10551 0.030493098 -0.019798681 0.09846546 0.012812516 -453.10551 0 1575100 -453.10551 -453.10551 0.010782022 0.0045227597 0.010072335 0.017750971 -453.10551 0 1575200 -453.10551 -453.10551 0.0074743961 0.00020952817 0.012666096 0.009547564 -453.10551 0 1575300 -453.10551 -453.10551 -0.00046003798 -0.00044599952 -0.00045405001 -0.00048006441 -453.10551 0 1575400 -453.10551 -453.10551 -4.5853417e-07 1.0712291e-05 -8.1595402e-06 -3.9283536e-06 -453.10551 0 1575500 -453.10551 -453.10551 3.8330493e-08 8.0123536e-09 4.3210627e-08 6.37685e-08 -453.10551 0 1575600 -453.10551 -453.10551 -8.4160382e-09 -6.9734687e-09 -1.3043563e-08 -5.2310828e-09 -453.10551 0 1575663 -453.10551 -453.10551 -1.4702085e-09 -9.2473695e-10 -5.6680034e-09 2.1821148e-09 -453.10551 0 Loop time of 0.788296 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.104879765 -453.105512803 -453.105512803 Force two-norm initial, final = 0.210589 7.32651e-12 Force max component initial, final = 0.127469 6.02259e-12 Final line search alpha, max atom move = 1 6.02259e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6442 | 0.6442 | 0.6442 | 0.0 | 81.72 Neigh | 0.037674 | 0.037674 | 0.037674 | 0.0 | 4.78 Comm | 0.026905 | 0.026905 | 0.026905 | 0.0 | 3.41 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.03 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.13 Other | | 0.07829 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 98 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 : 1575663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575663 -453.03605 -453.03605 192.50616 21.120766 120.18652 436.21119 -453.03605 0 1575700 -453.03765 -453.03765 -34.10912 -37.062249 -36.936433 -28.328677 -453.03765 0 1575800 -453.03775 -453.03775 -5.4072548 -6.2152621 -5.3026387 -4.7038638 -453.03775 0 1575900 -453.03776 -453.03776 1.8932266 2.1283124 3.3356418 0.21572557 -453.03776 0 1576000 -453.03777 -453.03777 0.071284296 0.11300258 0.2353192 -0.1344689 -453.03777 0 1576100 -453.03777 -453.03777 0.0056647552 -0.073154268 -0.060975233 0.15112377 -453.03777 0 1576200 -453.03777 -453.03777 -0.00058191147 -0.0093345877 0.0055242627 0.0020645905 -453.03777 0 1576215 -453.03777 -453.03777 0.025088881 0.064456991 -0.043900432 0.054710083 -453.03777 0 Loop time of 0.501718 on 1 procs for 552 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 = -453.036049163 -453.03776742 -453.03776742 Force two-norm initial, final = 0.513009 0.000101537 Force max component initial, final = 0.463458 6.85008e-05 Final line search alpha, max atom move = 1 6.85008e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34537 | 0.34537 | 0.34537 | 0.0 | 68.84 Neigh | 0.094297 | 0.094297 | 0.094297 | 0.0 | 18.79 Comm | 0.019756 | 0.019756 | 0.019756 | 0.0 | 3.94 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.10 Other | | 0.04168 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 242 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576215 -452.95468 -452.95468 230.04526 -1.1037323 117.28116 573.95836 -452.95468 0 1576300 -452.95714 -452.95714 -53.795379 -47.120732 -49.435294 -64.830111 -452.95714 0 1576400 -452.9572 -452.9572 0.61089761 -1.2711326 -1.8203475 4.9241729 -452.9572 0 1576500 -452.95721 -452.95721 3.6675392 -0.95873482 -3.1975162 15.158869 -452.95721 0 1576600 -452.95722 -452.95722 0.090032362 0.052116689 0.090636641 0.12734375 -452.95722 0 1576700 -452.95722 -452.95722 0.093913594 -0.06468517 -0.12716342 0.47358937 -452.95722 0 1576800 -452.95722 -452.95722 0.027324174 0.01347442 0.05519254 0.013305563 -452.95722 0 1576900 -452.95722 -452.95722 0.021088828 0.03208737 0.020754885 0.010424229 -452.95722 0 1577000 -452.95722 -452.95722 0.0076346161 0.0093272106 0.0085348333 0.0050418045 -452.95722 0 1577100 -452.95722 -452.95722 -1.6727593e-05 0.00022625946 -0.00036726861 9.082637e-05 -452.95722 0 1577200 -452.95722 -452.95722 -6.9801054e-06 -9.0110945e-06 -2.5252439e-05 1.3323217e-05 -452.95722 0 1577201 -452.95722 -452.95722 0.00012687142 9.3974818e-05 0.00013205533 0.0001545841 -452.95722 0 Loop time of 0.844323 on 1 procs for 986 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 = -452.954675574 -452.957215972 -452.957215972 Force two-norm initial, final = 0.65423 2.42977e-07 Force max component initial, final = 0.609873 1.64229e-07 Final line search alpha, max atom move = 1 1.64229e-07 Iterations, force evaluations = 986 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61543 | 0.61543 | 0.61543 | 0.0 | 72.89 Neigh | 0.11988 | 0.11988 | 0.11988 | 0.0 | 14.20 Comm | 0.031613 | 0.031613 | 0.031613 | 0.0 | 3.74 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.11 Other | | 0.0763 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 312 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577201 -452.87252 -452.87252 66.150742 -179.39141 -157.76561 535.60924 -452.87252 0 1577300 -452.87442 -452.87442 1.694994 -3.2302827 -4.1723709 12.487636 -452.87442 0 1577400 -452.87444 -452.87444 1.3852923 2.7450023 2.1828639 -0.77198909 -452.87444 0 1577500 -452.87445 -452.87445 -4.2662403 5.1745292 -26.072966 8.0997155 -452.87445 0 1577600 -452.87445 -452.87445 -0.60665676 -0.88942993 -0.98377524 0.053234884 -452.87445 0 1577700 -452.87445 -452.87445 -0.19561036 -0.38546396 0.19191768 -0.39328481 -452.87445 0 1577800 -452.87445 -452.87445 0.016925307 0.030798558 -0.0017522041 0.021729568 -452.87445 0 1577900 -452.87445 -452.87445 0.0023599744 0.001441639 0.0026014653 0.0030368189 -452.87445 0 1578000 -452.87445 -452.87445 2.106307e-05 2.9647601e-05 1.1655935e-05 2.1885673e-05 -452.87445 0 1578002 -452.87445 -452.87445 -4.4174292e-05 -4.6300331e-05 -4.6601709e-05 -3.9620835e-05 -452.87445 0 Loop time of 0.694216 on 1 procs for 801 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 = -452.872515061 -452.874454315 -452.874454315 Force two-norm initial, final = 0.646564 9.88451e-08 Force max component initial, final = 0.56921 4.95355e-08 Final line search alpha, max atom move = 1 4.95355e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49649 | 0.49649 | 0.49649 | 0.0 | 71.52 Neigh | 0.11015 | 0.11015 | 0.11015 | 0.0 | 15.87 Comm | 0.026272 | 0.026272 | 0.026272 | 0.0 | 3.78 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.11 Other | | 0.06043 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 282 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578002 -452.91751 -452.91751 -237.98324 -192.30246 -90.316578 -431.33069 -452.91751 0 1578100 -452.91855 -452.91855 -19.907375 -25.50527 -34.348468 0.13161174 -452.91855 0 1578200 -452.91858 -452.91858 -2.0378165 -2.4288153 -2.279556 -1.4050781 -452.91858 0 1578300 -452.91858 -452.91858 -0.49590914 -0.61621495 -0.62077501 -0.25073747 -452.91858 0 1578400 -452.91858 -452.91858 -0.30053233 -0.69578133 0.060192077 -0.26600775 -452.91858 0 1578500 -452.91858 -452.91858 0.29131588 0.42143628 0.18800602 0.26450535 -452.91858 0 1578600 -452.91858 -452.91858 -0.0077975499 -0.022363043 -0.0036069546 0.0025773475 -452.91858 0 1578700 -452.91858 -452.91858 0.010189891 0.0077049066 0.010523622 0.012341144 -452.91858 0 1578800 -452.91858 -452.91858 -0.00040185814 -0.00030133858 -0.00046787445 -0.00043636138 -452.91858 0 1578900 -452.91858 -452.91858 -7.3794475e-07 -8.2128727e-07 -1.5620108e-06 1.6946383e-07 -452.91858 0 1579000 -452.91858 -452.91858 3.6211916e-07 3.6437535e-07 3.391273e-07 3.8285484e-07 -452.91858 0 1579100 -452.91858 -452.91858 -2.8974583e-08 -2.0139398e-08 -2.4491404e-08 -4.2292946e-08 -452.91858 0 1579200 -452.91858 -452.91858 1.0168983e-07 1.1836959e-07 9.1045483e-08 9.5654423e-08 -452.91858 0 1579251 -452.91858 -452.91858 1.9490733e-08 3.4683442e-08 3.3915519e-08 -1.0126763e-08 -452.91858 0 Loop time of 0.983172 on 1 procs for 1249 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 = -452.917506255 -452.918582707 -452.918582707 Force two-norm initial, final = 0.525244 5.59497e-11 Force max component initial, final = 0.45842 3.68572e-11 Final line search alpha, max atom move = 1 3.68572e-11 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7659 | 0.7659 | 0.7659 | 0.0 | 77.90 Neigh | 0.087495 | 0.087495 | 0.087495 | 0.0 | 8.90 Comm | 0.035099 | 0.035099 | 0.035099 | 0.0 | 3.57 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.11 Other | | 0.09334 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 234 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579251 -452.8414 -452.8414 294.31487 109.53874 113.56558 659.84027 -452.8414 0 1579300 -452.84387 -452.84387 1.6606701 -2.2633938 -3.6146865 10.860091 -452.84387 0 1579400 -452.84406 -452.84406 3.067405 1.0062786 5.6747417 2.5211949 -452.84406 0 1579500 -452.84406 -452.84406 -1.7506688 -1.0066758 -0.011322228 -4.2340083 -452.84406 0 1579600 -452.84406 -452.84406 0.071673854 0.067886158 0.11114478 0.035990623 -452.84406 0 1579676 -452.84406 -452.84406 -0.0064586568 -0.030711365 0.0056166667 0.0057187281 -452.84406 0 Loop time of 0.398128 on 1 procs for 425 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 = -452.841398283 -452.844057998 -452.844057998 Force two-norm initial, final = 0.749098 3.52891e-05 Force max component initial, final = 0.701184 3.26438e-05 Final line search alpha, max atom move = 1 3.26438e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2739 | 0.2739 | 0.2739 | 0.0 | 68.80 Neigh | 0.074561 | 0.074561 | 0.074561 | 0.0 | 18.73 Comm | 0.015352 | 0.015352 | 0.015352 | 0.0 | 3.86 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.10 Other | | 0.03383 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 184 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579676 -452.78055 -452.78055 574.78104 624.37692 267.40247 832.56375 -452.78055 0 1579700 -452.78343 -452.78343 143.52707 143.36759 184.97861 102.235 -452.78343 0 1579800 -452.78386 -452.78386 -50.580313 -47.074838 -52.645854 -52.020245 -452.78386 0 1579900 -452.7839 -452.7839 0.19939889 -0.39777413 1.5124819 -0.51651106 -452.7839 0 1580000 -452.7839 -452.7839 -1.7122112 -1.9542284 -1.4387957 -1.7436094 -452.7839 0 1580100 -452.7839 -452.7839 -0.064199358 0.1237023 -0.27006869 -0.046231679 -452.7839 0 1580200 -452.7839 -452.7839 0.017409149 0.013579915 0.023087558 0.015559973 -452.7839 0 1580300 -452.7839 -452.7839 0.013655648 0.019880861 0.0096477265 0.011438358 -452.7839 0 1580400 -452.7839 -452.7839 0.0023535025 0.0022465332 -0.0014417854 0.0062557598 -452.7839 0 1580500 -452.7839 -452.7839 -0.012693358 -0.012973399 -0.012517395 -0.01258928 -452.7839 0 1580600 -452.7839 -452.7839 -0.0076115555 -0.0088859329 -0.0058181552 -0.0081305785 -452.7839 0 1580700 -452.7839 -452.7839 2.7893532e-05 0.00030461305 -0.0015304414 0.001309509 -452.7839 0 1580800 -452.7839 -452.7839 -1.2780684e-07 7.0747909e-06 -7.9096296e-06 4.5141826e-07 -452.7839 0 1580900 -452.7839 -452.7839 9.1725071e-08 -3.8970695e-07 5.0276228e-07 1.6211989e-07 -452.7839 0 1580928 -452.7839 -452.7839 2.33912e-07 2.6480485e-07 1.3214225e-07 3.0478891e-07 -452.7839 0 Loop time of 1.02944 on 1 procs for 1252 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 = -452.780550358 -452.783899682 -452.783899682 Force two-norm initial, final = 1.16717 4.53189e-10 Force max component initial, final = 0.884889 3.23923e-10 Final line search alpha, max atom move = 1 3.23923e-10 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80395 | 0.80395 | 0.80395 | 0.0 | 78.10 Neigh | 0.092239 | 0.092239 | 0.092239 | 0.0 | 8.96 Comm | 0.035658 | 0.035658 | 0.035658 | 0.0 | 3.46 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.12 Other | | 0.09611 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 228 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580928 -452.73038 -452.73038 264.48848 27.279614 118.70151 647.4843 -452.73038 0 1581000 -452.73245 -452.73245 16.764972 15.920651 36.287802 -1.9135364 -452.73245 0 1581100 -452.73251 -452.73251 8.6100774 10.543598 10.695685 4.5909493 -452.73251 0 1581200 -452.73252 -452.73252 1.9783144 2.3904198 2.7022191 0.84230427 -452.73252 0 1581300 -452.73253 -452.73253 0.68842938 -1.2841222 -1.5105314 4.8599418 -452.73253 0 1581400 -452.73253 -452.73253 -2.842515 -6.2851933 -1.8063628 -0.43598896 -452.73253 0 1581500 -452.73253 -452.73253 0.13822827 -0.082930985 0.22632008 0.27129573 -452.73253 0 1581600 -452.73253 -452.73253 0.05675239 0.087097957 0.033437147 0.049722066 -452.73253 0 1581700 -452.73253 -452.73253 0.01156752 0.0061773009 0.023814647 0.0047106138 -452.73253 0 1581800 -452.73253 -452.73253 0.0022681563 0.0018432879 0.0021379485 0.0028232325 -452.73253 0 1581900 -452.73253 -452.73253 4.9716979e-06 9.2588866e-05 0.00012023732 -0.0001979111 -452.73253 0 1582000 -452.73253 -452.73253 5.5936874e-06 1.5054646e-05 -3.5468837e-06 5.2732999e-06 -452.73253 0 1582002 -452.73253 -452.73253 2.6468185e-08 -5.4468951e-07 -7.826993e-07 1.4067934e-06 -452.73253 0 Loop time of 0.911183 on 1 procs for 1074 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 = -452.73037606 -452.732533177 -452.732533177 Force two-norm initial, final = 0.718728 3.79081e-09 Force max component initial, final = 0.688359 1.49526e-09 Final line search alpha, max atom move = 1 1.49526e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68477 | 0.68477 | 0.68477 | 0.0 | 75.15 Neigh | 0.11018 | 0.11018 | 0.11018 | 0.0 | 12.09 Comm | 0.032512 | 0.032512 | 0.032512 | 0.0 | 3.57 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.11 Other | | 0.08251 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 288 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582002 -452.68862 -452.68862 310.8355 55.525151 141.14169 735.83966 -452.68862 0 1582100 -452.69161 -452.69161 21.859906 -3.7164957 27.078862 42.217351 -452.69161 0 1582200 -452.69166 -452.69166 -3.9805803 -4.4403653 -5.5032456 -1.99813 -452.69166 0 1582300 -452.69168 -452.69168 18.074144 22.70755 24.471444 7.0434367 -452.69168 0 1582400 -452.6917 -452.6917 1.5447056 5.9100569 7.2061096 -8.4820497 -452.6917 0 1582500 -452.69171 -452.69171 -15.39824 -0.66499009 1.2783131 -46.808044 -452.69171 0 1582600 -452.69171 -452.69171 2.1929157 3.5702003 1.4671009 1.5414458 -452.69171 0 1582700 -452.69171 -452.69171 -0.054441911 -0.39948012 -0.28359058 0.51974497 -452.69171 0 1582800 -452.69171 -452.69171 -0.0099172457 -0.021056983 -0.022358653 0.013663898 -452.69171 0 1582900 -452.69171 -452.69171 0.0042602334 0.0021174522 -0.00034247261 0.011005721 -452.69171 0 1583000 -452.69171 -452.69171 0.0051703773 0.005043124 0.0065002537 0.0039677542 -452.69171 0 1583058 -452.69171 -452.69171 0.00010885583 0.00015933966 5.5789734e-05 0.0001114381 -452.69171 0 Loop time of 0.949305 on 1 procs for 1056 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 = -452.688624039 -452.691712931 -452.691712931 Force two-norm initial, final = 0.812569 9.21271e-07 Force max component initial, final = 0.782441 2.17507e-07 Final line search alpha, max atom move = 1 2.17507e-07 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68844 | 0.68844 | 0.68844 | 0.0 | 72.52 Neigh | 0.13938 | 0.13938 | 0.13938 | 0.0 | 14.68 Comm | 0.0351 | 0.0351 | 0.0351 | 0.0 | 3.70 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.03 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.11 Other | | 0.08515 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 350 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583058 -452.66132 -452.66132 117.55373 86.945441 31.4776 234.23814 -452.66132 0 1583100 -452.66308 -452.66308 -14.577125 3.5887802 -19.540695 -27.779461 -452.66308 0 1583200 -452.66342 -452.66342 26.562055 0.46544372 -14.114577 93.335299 -452.66342 0 1583300 -452.66348 -452.66348 -0.14893462 -4.1507357 -4.5768557 8.2807876 -452.66348 0 1583400 -452.66353 -452.66353 8.731122 15.066259 14.654719 -3.5276113 -452.66353 0 1583500 -452.66356 -452.66356 -7.431097 -5.0307235 -4.67044 -12.592127 -452.66356 0 1583600 -452.66356 -452.66356 0.009062484 -0.033630049 -0.046084042 0.10690154 -452.66356 0 1583700 -452.66356 -452.66356 0.48322962 1.535065 -0.44087785 0.35550174 -452.66356 0 1583800 -452.66356 -452.66356 -0.056680499 -0.073065652 -0.061725357 -0.035250487 -452.66356 0 1583900 -452.66356 -452.66356 0.0072892596 0.00085789856 0.010129586 0.010880294 -452.66356 0 1583946 -452.66356 -452.66356 4.7532665e-05 0.0002261034 2.4770631e-05 -0.00010827604 -452.66356 0 Loop time of 0.868805 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.661324279 -452.663559792 -452.663559792 Force two-norm initial, final = 0.289439 4.41448e-07 Force max component initial, final = 0.249156 2.40534e-07 Final line search alpha, max atom move = 1 2.40534e-07 Iterations, force evaluations = 888 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5771 | 0.5771 | 0.5771 | 0.0 | 66.42 Neigh | 0.18542 | 0.18542 | 0.18542 | 0.0 | 21.34 Comm | 0.034469 | 0.034469 | 0.034469 | 0.0 | 3.97 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.11 Other | | 0.07071 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 456 Dangerous builds = 366 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583946 -452.64484 -452.64484 153.7307 407.88245 -10.158799 63.468437 -452.64484 0 1584000 -452.64519 -452.64519 2.2063794 0.47889573 0.038820644 6.1014219 -452.64519 0 1584100 -452.64521 -452.64521 -2.1415075 -0.59592843 3.7037768 -9.5323709 -452.64521 0 1584200 -452.64521 -452.64521 -0.79587661 -1.9138456 -3.1574498 2.6836656 -452.64521 0 1584300 -452.64522 -452.64522 -1.5178917 5.0288527 2.7229121 -12.30544 -452.64522 0 1584400 -452.64522 -452.64522 0.31693589 0.62458721 0.76025835 -0.43403789 -452.64522 0 1584500 -452.64522 -452.64522 -0.030757126 0.11602962 0.071334223 -0.27963522 -452.64522 0 1584600 -452.64522 -452.64522 0.12678936 0.12037852 0.13693215 0.1230574 -452.64522 0 1584700 -452.64522 -452.64522 0.0021305297 0.0024553364 0.001809585 0.0021266677 -452.64522 0 1584800 -452.64522 -452.64522 0.00046259035 0.00030535742 -0.00095975445 0.0020421681 -452.64522 0 1584900 -452.64522 -452.64522 0.00051949161 0.00050870973 0.00029116031 0.00075860479 -452.64522 0 1585000 -452.64522 -452.64522 2.0250818e-06 -3.4622537e-05 -4.7979343e-05 8.8677126e-05 -452.64522 0 1585100 -452.64522 -452.64522 -2.823062e-07 -6.7901887e-07 -7.2011112e-08 -9.5888601e-08 -452.64522 0 1585200 -452.64522 -452.64522 -5.5067013e-09 -1.0062522e-08 7.5153234e-09 -1.3972905e-08 -452.64522 0 1585222 -452.64522 -452.64522 -1.6305652e-09 4.8667943e-09 -5.0223814e-09 -4.7361084e-09 -452.64522 0 Loop time of 1.04604 on 1 procs for 1276 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 = -452.64484305 -452.645218096 -452.645218096 Force two-norm initial, final = 0.44499 1.01923e-11 Force max component initial, final = 0.433912 5.34427e-12 Final line search alpha, max atom move = 1 5.34427e-12 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83055 | 0.83055 | 0.83055 | 0.0 | 79.40 Neigh | 0.077028 | 0.077028 | 0.077028 | 0.0 | 7.36 Comm | 0.035976 | 0.035976 | 0.035976 | 0.0 | 3.44 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.12 Other | | 0.101 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 194 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585222 -452.64379 -452.64379 118.62746 230.66765 10.330253 114.88447 -452.64379 0 1585300 -452.64389 -452.64389 -12.709205 -13.526738 -12.013345 -12.587531 -452.64389 0 1585400 -452.64389 -452.64389 -0.29197511 0.013728344 0.17393216 -1.0635858 -452.64389 0 1585500 -452.64389 -452.64389 0.08971486 0.0022774551 0.039923317 0.22694381 -452.64389 0 1585600 -452.64389 -452.64389 -0.13689012 -0.4403332 -0.18715783 0.21682066 -452.64389 0 1585700 -452.64389 -452.64389 0.15502682 0.1043606 0.13280108 0.22791877 -452.64389 0 1585800 -452.64389 -452.64389 -0.0027961585 -0.0054740997 -0.0058434557 0.0029290799 -452.64389 0 1585900 -452.64389 -452.64389 -0.0053763358 -0.0076499784 0.005401939 -0.013880968 -452.64389 0 1585987 -452.64389 -452.64389 -0.00060617971 -0.0005966924 -0.00064911435 -0.00057273239 -452.64389 0 Loop time of 0.592831 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.64379378 -452.643893656 -452.643893656 Force two-norm initial, final = 0.276617 1.11952e-06 Force max component initial, final = 0.24541 6.90709e-07 Final line search alpha, max atom move = 1 6.90709e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47283 | 0.47283 | 0.47283 | 0.0 | 79.76 Neigh | 0.043459 | 0.043459 | 0.043459 | 0.0 | 7.33 Comm | 0.020155 | 0.020155 | 0.020155 | 0.0 | 3.40 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.12 Other | | 0.05557 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 114 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 : 1585987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585987 -452.64667 -452.64667 -140.98119 -262.39785 -27.777138 -132.76859 -452.64667 0 1586000 -452.64679 -452.64679 4.8297762 28.165612 -21.171719 7.4954361 -452.64679 0 1586100 -452.64681 -452.64681 3.5175848 6.484364 3.1361411 0.93224924 -452.64681 0 1586200 -452.64681 -452.64681 -0.62186598 0.65480547 -1.1619429 -1.3584605 -452.64681 0 1586300 -452.64681 -452.64681 -0.078146768 0.0029663169 -0.1439971 -0.09340952 -452.64681 0 1586400 -452.64681 -452.64681 0.20118055 0.17765527 0.2442703 0.18161609 -452.64681 0 1586500 -452.64681 -452.64681 0.0036112466 0.012108315 -0.00090904697 -0.00036552816 -452.64681 0 1586600 -452.64681 -452.64681 0.00038006782 0.00018288019 0.00061169471 0.00034562856 -452.64681 0 1586700 -452.64681 -452.64681 -9.0730567e-05 0.0016934505 -0.0025762732 0.00061063095 -452.64681 0 1586730 -452.64681 -452.64681 0.0020865593 0.0020020481 0.0019398902 0.0023177397 -452.64681 0 Loop time of 0.589242 on 1 procs for 743 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 = -452.646673556 -452.646814783 -452.646814783 Force two-norm initial, final = 0.317008 3.8616e-06 Force max component initial, final = 0.279185 2.46583e-06 Final line search alpha, max atom move = 1 2.46583e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48644 | 0.48644 | 0.48644 | 0.0 | 82.55 Neigh | 0.019099 | 0.019099 | 0.019099 | 0.0 | 3.24 Comm | 0.018437 | 0.018437 | 0.018437 | 0.0 | 3.13 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.12 Other | | 0.06444 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1586730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586730 -452.66685 -452.66685 -226.119 -361.23138 -48.672556 -268.45308 -452.66685 0 1586800 -452.66731 -452.66731 -10.878071 -7.6618699 -2.3424874 -22.629856 -452.66731 0 1586900 -452.66732 -452.66732 -6.1754134 -4.8587359 -7.5570395 -6.1104648 -452.66732 0 1587000 -452.66732 -452.66732 0.27517974 0.16125615 -0.55293265 1.2172157 -452.66732 0 1587100 -452.66732 -452.66732 -0.027400354 -0.010327472 0.0066160496 -0.078489639 -452.66732 0 1587200 -452.66732 -452.66732 -0.014322499 -0.0074062058 -0.026421651 -0.0091396406 -452.66732 0 1587300 -452.66732 -452.66732 -0.049189627 -0.1141118 -0.023328916 -0.010128165 -452.66732 0 1587400 -452.66732 -452.66732 -0.0045802891 -0.012305976 -0.0064144062 0.0049795148 -452.66732 0 1587500 -452.66732 -452.66732 -0.00072044801 -0.0015526842 0.001405602 -0.0020142618 -452.66732 0 1587527 -452.66732 -452.66732 0.001330883 0.0022947841 0.00036501904 0.0013328457 -452.66732 0 Loop time of 0.684869 on 1 procs for 797 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 = -452.666846542 -452.667321391 -452.667321391 Force two-norm initial, final = 0.48845 5.26711e-06 Force max component initial, final = 0.384311 2.44164e-06 Final line search alpha, max atom move = 1 2.44164e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54097 | 0.54097 | 0.54097 | 0.0 | 78.99 Neigh | 0.057752 | 0.057752 | 0.057752 | 0.0 | 8.43 Comm | 0.0226 | 0.0226 | 0.0226 | 0.0 | 3.30 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.11 Other | | 0.06265 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587527 -452.69725 -452.69725 -137.46164 -61.265251 -64.275419 -286.84426 -452.69725 0 1587600 -452.69773 -452.69773 0.79367286 -3.2476304 -3.7132325 9.3418815 -452.69773 0 1587700 -452.69775 -452.69775 -9.6383945 -10.364367 -10.379265 -8.171551 -452.69775 0 1587800 -452.69775 -452.69775 -4.1424259 -4.4672919 -6.4013144 -1.5586715 -452.69775 0 1587900 -452.69775 -452.69775 -0.077048754 -0.15996396 -0.048567965 -0.022614336 -452.69775 0 1588000 -452.69775 -452.69775 -0.034992174 -0.053304165 -0.044028487 -0.0076438703 -452.69775 0 1588100 -452.69775 -452.69775 -0.026383605 -0.048888085 -0.042819064 0.012556334 -452.69775 0 1588113 -452.69775 -452.69775 0.0075999113 -0.0077907711 0.010296227 0.020294278 -452.69775 0 Loop time of 0.526415 on 1 procs for 586 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 = -452.697253002 -452.697747456 -452.697747456 Force two-norm initial, final = 0.330874 3.21976e-05 Force max component initial, final = 0.305133 2.15892e-05 Final line search alpha, max atom move = 1 2.15892e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37808 | 0.37808 | 0.37808 | 0.0 | 71.82 Neigh | 0.082468 | 0.082468 | 0.082468 | 0.0 | 15.67 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 3.76 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.11 Other | | 0.0454 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 194 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588113 -452.73388 -452.73388 -162.37114 -26.694533 -87.077751 -373.34112 -452.73388 0 1588200 -452.73469 -452.73469 -7.719641 -1.535397 2.870287 -24.493813 -452.73469 0 1588300 -452.73471 -452.73471 -3.9240453 -4.4417313 -7.0932987 -0.23710597 -452.73471 0 1588400 -452.73471 -452.73471 4.2485662 7.8468856 7.9340828 -3.0352697 -452.73471 0 1588500 -452.73471 -452.73471 0.12899352 0.14321647 0.099697887 0.1440662 -452.73471 0 1588600 -452.73471 -452.73471 0.0008380157 0.0023724864 -0.016064675 0.016206235 -452.73471 0 1588700 -452.73471 -452.73471 -7.39982e-05 -0.00029549393 -4.2313432e-05 0.00011581276 -452.73471 0 1588800 -452.73471 -452.73471 -4.0831724e-05 -3.5268707e-05 -4.9306951e-05 -3.7919514e-05 -452.73471 0 1588856 -452.73471 -452.73471 5.4058954e-07 -4.799349e-06 9.8079847e-06 -3.3868671e-06 -452.73471 0 Loop time of 0.636968 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.733879309 -452.734710565 -452.734710565 Force two-norm initial, final = 0.423483 1.33721e-08 Force max component initial, final = 0.397112 1.04313e-08 Final line search alpha, max atom move = 1 1.04313e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47988 | 0.47988 | 0.47988 | 0.0 | 75.34 Neigh | 0.076617 | 0.076617 | 0.076617 | 0.0 | 12.03 Comm | 0.022664 | 0.022664 | 0.022664 | 0.0 | 3.56 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.11 Other | | 0.05697 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 174 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588856 -452.77554 -452.77554 -120.34425 112.88776 -68.350252 -405.57026 -452.77554 0 1588900 -452.7765 -452.7765 74.382783 24.365938 12.091091 186.69132 -452.7765 0 1589000 -452.77657 -452.77657 8.25617 7.6811166 8.5588772 8.5285161 -452.77657 0 1589100 -452.77658 -452.77658 0.70860582 -0.050649743 2.8343171 -0.65784996 -452.77658 0 1589200 -452.77659 -452.77659 1.4835432 1.947391 0.50678484 1.9964539 -452.77659 0 1589300 -452.77659 -452.77659 -0.081669625 -0.1180208 -0.62970135 0.50271328 -452.77659 0 1589400 -452.77659 -452.77659 -2.8236448 2.2559262 -7.7023689 -3.0244916 -452.77659 0 1589500 -452.77659 -452.77659 -0.33572656 -0.26628332 -0.43618733 -0.30470904 -452.77659 0 1589515 -452.77659 -452.77659 -0.04617183 -0.075361632 -0.0084715243 -0.054682333 -452.77659 0 Loop time of 0.603563 on 1 procs for 659 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 = -452.775544046 -452.776587168 -452.776587168 Force two-norm initial, final = 0.469371 0.000121135 Force max component initial, final = 0.431351 8.01324e-05 Final line search alpha, max atom move = 1 8.01324e-05 Iterations, force evaluations = 659 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43536 | 0.43536 | 0.43536 | 0.0 | 72.13 Neigh | 0.091592 | 0.091592 | 0.091592 | 0.0 | 15.18 Comm | 0.022487 | 0.022487 | 0.022487 | 0.0 | 3.73 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.11 Other | | 0.05335 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 225 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589515 -452.82297 -452.82297 -434.9872 -455.24432 -215.8681 -633.84919 -452.82297 0 1589600 -452.82541 -452.82541 5.3486571 7.9378587 9.1735608 -1.065448 -452.82541 0 1589700 -452.82545 -452.82545 -6.3651335 -2.7903992 -0.66058347 -15.644418 -452.82545 0 1589800 -452.82546 -452.82546 -6.6275571 -9.2192226 -10.667339 0.0038905303 -452.82546 0 1589900 -452.82547 -452.82547 0.65598176 -0.41188404 4.0745387 -1.6947094 -452.82547 0 1590000 -452.82547 -452.82547 2.4952811 0.47900167 1.3997277 5.6071139 -452.82547 0 1590100 -452.82547 -452.82547 2.2927395 0.1293881 0.47580712 6.2730234 -452.82547 0 1590200 -452.82547 -452.82547 0.020123823 0.065292651 -0.10358211 0.098660931 -452.82547 0 1590300 -452.82547 -452.82547 0.0041990702 0.0059338682 0.007575351 -0.00091200852 -452.82547 0 1590400 -452.82547 -452.82547 0.0014486249 -0.00068823505 -0.0023557012 0.0073898108 -452.82547 0 1590500 -452.82547 -452.82547 0.00019300636 -3.2150572e-05 0.00022391909 0.00038725055 -452.82547 0 1590600 -452.82547 -452.82547 1.8577817e-06 5.385669e-06 -4.9954939e-06 5.18317e-06 -452.82547 0 1590700 -452.82547 -452.82547 3.0651529e-08 2.9933737e-08 2.3733464e-08 3.8287385e-08 -452.82547 0 1590800 -452.82547 -452.82547 -3.327867e-09 -4.7326881e-09 -2.6938405e-09 -2.5570725e-09 -452.82547 0 1590819 -452.82547 -452.82547 3.2166138e-10 3.6479904e-09 1.3484539e-09 -4.0314602e-09 -452.82547 0 Loop time of 1.08842 on 1 procs for 1304 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 = -452.822970512 -452.825467702 -452.825467702 Force two-norm initial, final = 0.883155 6.31007e-12 Force max component initial, final = 0.67408 4.28687e-12 Final line search alpha, max atom move = 1 4.28687e-12 Iterations, force evaluations = 1304 2615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83532 | 0.83532 | 0.83532 | 0.0 | 76.75 Neigh | 0.11344 | 0.11344 | 0.11344 | 0.0 | 10.42 Comm | 0.038514 | 0.038514 | 0.038514 | 0.0 | 3.54 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.11 Other | | 0.09973 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 285 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590819 -452.8826 -452.8826 -516.22419 -321.20126 -119.70865 -1107.7626 -452.8826 0 1590900 -452.88896 -452.88896 -64.531071 -60.771497 -70.305959 -62.515757 -452.88896 0 1591000 -452.88952 -452.88952 -77.716747 -126.60046 -38.582878 -67.966904 -452.88952 0 1591100 -452.88964 -452.88964 -10.183586 -7.9027392 -7.4131267 -15.234892 -452.88964 0 1591200 -452.88965 -452.88965 4.7084983 2.7715846 2.3340074 9.019903 -452.88965 0 1591300 -452.88967 -452.88967 -3.6030661 -2.7567526 -2.8519735 -5.2004723 -452.88967 0 1591400 -452.88968 -452.88968 -1.3293289 -1.0294068 -1.323015 -1.6355651 -452.88968 0 1591500 -452.88968 -452.88968 -0.23744698 -0.049864027 -0.67407221 0.011595284 -452.88968 0 1591600 -452.88968 -452.88968 0.74005847 0.57433936 0.64411018 1.0017259 -452.88968 0 1591675 -452.88968 -452.88968 0.00035041241 0.02680941 -0.039366364 0.013608191 -452.88968 0 Loop time of 1.06005 on 1 procs for 856 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 = -452.882601063 -452.889681685 -452.889681685 Force two-norm initial, final = 1.25377 5.32182e-05 Force max component initial, final = 1.17783 4.18211e-05 Final line search alpha, max atom move = 1 4.18211e-05 Iterations, force evaluations = 856 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69068 | 0.69068 | 0.69068 | 0.0 | 65.15 Neigh | 0.24097 | 0.24097 | 0.24097 | 0.0 | 22.73 Comm | 0.052655 | 0.052655 | 0.052655 | 0.0 | 4.97 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.08 Other | | 0.07474 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 565 Dangerous builds = 445 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591675 -452.96826 -452.96826 -261.58576 27.228424 35.220252 -847.20596 -452.96826 0 1591700 -452.97091 -452.97091 38.265364 53.281809 55.82666 5.6876233 -452.97091 0 1591800 -452.97174 -452.97174 15.710322 10.470288 15.88032 20.780358 -452.97174 0 1591900 -452.97177 -452.97177 2.093867 1.3143035 2.2034174 2.7638801 -452.97177 0 1592000 -452.97178 -452.97178 -1.012809 -0.94172652 -0.90764571 -1.1890549 -452.97178 0 1592100 -452.97178 -452.97178 0.42194867 -0.54442075 1.5335452 0.27672153 -452.97178 0 1592200 -452.97178 -452.97178 -0.1336289 -0.073683096 -0.15862256 -0.16858104 -452.97178 0 1592300 -452.97178 -452.97178 0.022601195 0.010664584 0.039705275 0.017433726 -452.97178 0 1592400 -452.97178 -452.97178 1.1893596e-05 0.00014028858 7.493324e-05 -0.00017954103 -452.97178 0 1592429 -452.97178 -452.97178 -1.647185e-05 -0.00023941985 0.00011636344 7.364086e-05 -452.97178 0 Loop time of 0.682156 on 1 procs for 754 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 = -452.968257945 -452.971776948 -452.971776948 Force two-norm initial, final = 0.921723 3.45195e-07 Force max component initial, final = 0.900405 2.54357e-07 Final line search alpha, max atom move = 1 2.54357e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48532 | 0.48532 | 0.48532 | 0.0 | 71.15 Neigh | 0.11278 | 0.11278 | 0.11278 | 0.0 | 16.53 Comm | 0.025274 | 0.025274 | 0.025274 | 0.0 | 3.70 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.10 Other | | 0.05793 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 296 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592429 -453.05507 -453.05507 -21.835311 252.4151 145.81498 -463.73601 -453.05507 0 1592500 -453.05662 -453.05662 -95.840746 -82.396393 -85.707602 -119.41824 -453.05662 0 1592600 -453.05668 -453.05668 -2.4999161 -6.8093762 -4.1317848 3.4414126 -453.05668 0 1592700 -453.05669 -453.05669 4.8180881 -0.12919419 10.36719 4.2162685 -453.05669 0 1592800 -453.05669 -453.05669 -0.42476459 -0.4344451 -0.31357041 -0.52627826 -453.05669 0 1592900 -453.05669 -453.05669 -0.064676779 -0.048335127 -0.054816687 -0.090878523 -453.05669 0 1592971 -453.05669 -453.05669 0.11030932 0.13548959 0.11046225 0.084976134 -453.05669 0 Loop time of 0.488074 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.055070401 -453.056686304 -453.056686304 Force two-norm initial, final = 0.600214 0.000246894 Force max component initial, final = 0.492762 0.000143929 Final line search alpha, max atom move = 1 0.000143929 Iterations, force evaluations = 542 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35647 | 0.35647 | 0.35647 | 0.0 | 73.04 Neigh | 0.070204 | 0.070204 | 0.070204 | 0.0 | 14.38 Comm | 0.017859 | 0.017859 | 0.017859 | 0.0 | 3.66 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.10 Other | | 0.04292 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 184 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 : 1592971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592971 -453.1308 -453.1308 -160.68114 27.467847 -194.7358 -314.77547 -453.1308 0 1593000 -453.13216 -453.13216 15.953482 68.566633 30.007597 -50.713782 -453.13216 0 1593100 -453.13225 -453.13225 -7.1745098 -37.062659 9.4416141 6.0975155 -453.13225 0 1593200 -453.13227 -453.13227 5.1195781 11.412946 1.1339303 2.8118578 -453.13227 0 1593300 -453.13227 -453.13227 0.24218709 -0.19305715 -0.28898102 1.2085994 -453.13227 0 1593400 -453.13227 -453.13227 0.36278466 0.63601533 0.72661629 -0.27427765 -453.13227 0 1593500 -453.13228 -453.13228 0.029309924 0.07159042 -0.020515821 0.036855171 -453.13228 0 1593600 -453.13228 -453.13228 0.042989367 0.01494481 0.069028534 0.044994757 -453.13228 0 1593604 -453.13228 -453.13228 0.040932019 0.049815841 0.024639694 0.048340523 -453.13228 0 Loop time of 0.581639 on 1 procs for 633 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 = -453.130795124 -453.13227509 -453.13227509 Force two-norm initial, final = 0.424204 0.000113778 Force max component initial, final = 0.334468 5.29169e-05 Final line search alpha, max atom move = 1 5.29169e-05 Iterations, force evaluations = 633 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40776 | 0.40776 | 0.40776 | 0.0 | 70.10 Neigh | 0.10231 | 0.10231 | 0.10231 | 0.0 | 17.59 Comm | 0.022165 | 0.022165 | 0.022165 | 0.0 | 3.81 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.11 Other | | 0.04867 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 256 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593604 -453.19218 -453.19218 146.88541 245.66148 -57.105025 252.09977 -453.19218 0 1593700 -453.19292 -453.19292 17.337181 18.217998 8.6643146 25.129231 -453.19292 0 1593800 -453.19297 -453.19297 38.475133 39.975909 39.929842 35.51965 -453.19297 0 1593900 -453.193 -453.193 -0.78711704 -0.38020458 -0.26591519 -1.7152313 -453.193 0 1594000 -453.19301 -453.19301 -1.1116325 -1.670218 2.521476 -4.1861555 -453.19301 0 1594100 -453.19301 -453.19301 -0.0066589554 0.011214847 0.023836278 -0.055027991 -453.19301 0 1594200 -453.19301 -453.19301 -0.002112043 -0.0014999158 -0.0026311285 -0.0022050847 -453.19301 0 1594288 -453.19301 -453.19301 -3.9944558e-05 2.5450291e-05 -6.8330859e-05 -7.6953108e-05 -453.19301 0 Loop time of 0.675518 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 = -453.192182827 -453.193014256 -453.193014256 Force two-norm initial, final = 0.391091 1.84431e-07 Force max component initial, final = 0.267842 8.17497e-08 Final line search alpha, max atom move = 1 8.17497e-08 Iterations, force evaluations = 684 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46686 | 0.46686 | 0.46686 | 0.0 | 69.11 Neigh | 0.12441 | 0.12441 | 0.12441 | 0.0 | 18.42 Comm | 0.025834 | 0.025834 | 0.025834 | 0.0 | 3.82 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.06 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.12 Other | | 0.05721 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 296 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594288 -453.23461 -453.23461 -24.256714 59.413609 -19.880508 -112.30324 -453.23461 0 1594300 -453.23547 -453.23547 121.25906 6.216843 -63.555942 421.11628 -453.23547 0 1594400 -453.236 -453.236 -20.488533 -21.912652 -19.981636 -19.571311 -453.236 0 1594500 -453.23607 -453.23607 2.2606855 3.2899252 4.8426249 -1.3504934 -453.23607 0 1594600 -453.23614 -453.23614 -26.507603 -35.651859 -42.896674 -0.9742767 -453.23614 0 1594700 -453.23615 -453.23615 16.043263 16.197319 14.479663 17.452807 -453.23615 0 1594800 -453.23618 -453.23618 0.052885645 3.0883363 1.7763091 -4.7059885 -453.23618 0 1594900 -453.23619 -453.23619 -0.39335246 0.015525588 -0.038371527 -1.1572114 -453.23619 0 1595000 -453.23619 -453.23619 1.3279496 0.95226341 0.15630591 2.8752795 -453.23619 0 1595100 -453.23619 -453.23619 2.8651395 1.8498775 4.3200485 2.4254925 -453.23619 0 1595177 -453.23619 -453.23619 0.06693671 0.063325503 0.072909727 0.064574901 -453.23619 0 Loop time of 0.986171 on 1 procs for 889 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 = -453.234608989 -453.236188905 -453.236188905 Force two-norm initial, final = 0.180079 0.000128948 Force max component initial, final = 0.119329 7.74626e-05 Final line search alpha, max atom move = 1 7.74626e-05 Iterations, force evaluations = 889 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62341 | 0.62341 | 0.62341 | 0.0 | 63.21 Neigh | 0.24424 | 0.24424 | 0.24424 | 0.0 | 24.77 Comm | 0.040235 | 0.040235 | 0.040235 | 0.0 | 4.08 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.09 Other | | 0.07725 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 590 Dangerous builds = 464 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595177 -453.25054 -453.25054 -87.781445 -78.888367 89.872032 -274.328 -453.25054 0 1595200 -453.25073 -453.25073 -0.80617606 -22.869105 61.413911 -40.963334 -453.25073 0 1595300 -453.25077 -453.25077 8.8188345 11.533478 15.326444 -0.40341871 -453.25077 0 1595400 -453.25078 -453.25078 0.47017728 -1.3824659 2.9607799 -0.16778218 -453.25078 0 1595500 -453.25078 -453.25078 -0.96705473 -0.99551904 -0.28771557 -1.6179296 -453.25078 0 1595600 -453.25078 -453.25078 -0.096391916 -0.066463682 -0.11066816 -0.11204391 -453.25078 0 1595606 -453.25078 -453.25078 -0.0088298097 -0.080674483 0.026722156 0.027462898 -453.25078 0 Loop time of 0.413433 on 1 procs for 429 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 = -453.250539754 -453.250780469 -453.250780469 Force two-norm initial, final = 0.321585 9.62246e-05 Force max component initial, final = 0.291471 8.57167e-05 Final line search alpha, max atom move = 1 8.57167e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28653 | 0.28653 | 0.28653 | 0.0 | 69.31 Neigh | 0.075583 | 0.075583 | 0.075583 | 0.0 | 18.28 Comm | 0.016021 | 0.016021 | 0.016021 | 0.0 | 3.88 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.10 Other | | 0.03481 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 170 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595606 -453.2367 -453.2367 -178.5234 -337.95093 -206.87461 9.2553501 -453.2367 0 1595700 -453.23706 -453.23706 -75.795132 -96.387157 -27.218994 -103.77925 -453.23706 0 1595800 -453.23708 -453.23708 -4.3015628 -4.6848088 -3.7980955 -4.421784 -453.23708 0 1595900 -453.23709 -453.23709 -2.6419133 -3.2923491 -3.4470327 -1.1863581 -453.23709 0 1596000 -453.23711 -453.23711 5.2900303 7.0719623 7.4493439 1.3487846 -453.23711 0 1596100 -453.23713 -453.23713 -5.2167717 -5.9700861 -5.9947108 -3.6855181 -453.23713 0 1596200 -453.23713 -453.23713 15.219799 20.179542 6.7213475 18.758507 -453.23713 0 1596300 -453.23713 -453.23713 -0.62016822 -0.59626469 -1.3766208 0.11238079 -453.23713 0 1596400 -453.23713 -453.23713 -0.66625858 -1.1523439 -0.67866535 -0.16776653 -453.23713 0 1596500 -453.23713 -453.23713 -0.0014936789 -0.079174054 0.010842771 0.063850245 -453.23713 0 1596600 -453.23713 -453.23713 -0.090034645 -0.10855002 -0.087230212 -0.074323706 -453.23713 0 1596700 -453.23713 -453.23713 0.0012431176 0.0056061988 -0.0023861877 0.00050934165 -453.23713 0 1596800 -453.23713 -453.23713 0.00015621827 0.00016410306 0.00016081607 0.00014373569 -453.23713 0 1596900 -453.23713 -453.23713 -2.4099045e-08 5.1886509e-08 -1.0475498e-07 -1.9428662e-08 -453.23713 0 1597000 -453.23713 -453.23713 6.3102052e-08 6.3481719e-08 9.4886952e-08 3.0937486e-08 -453.23713 0 1597074 -453.23713 -453.23713 -4.4785804e-09 -5.4088891e-09 -5.8775979e-09 -2.1492543e-09 -453.23713 0 Loop time of 1.26727 on 1 procs for 1468 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 = -453.236698301 -453.237130942 -453.237130942 Force two-norm initial, final = 0.424171 9.7434e-12 Force max component initial, final = 0.359064 6.24495e-12 Final line search alpha, max atom move = 1 6.24495e-12 Iterations, force evaluations = 1468 2963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96949 | 0.96949 | 0.96949 | 0.0 | 76.50 Neigh | 0.13524 | 0.13524 | 0.13524 | 0.0 | 10.67 Comm | 0.044582 | 0.044582 | 0.044582 | 0.0 | 3.52 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.02 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.11 Other | | 0.1163 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 340 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597074 -453.20633 -453.20633 -110.62299 -270.14221 -14.747761 -46.97899 -453.20633 0 1597100 -453.20707 -453.20707 23.920554 74.042429 19.257827 -21.538594 -453.20707 0 1597200 -453.20727 -453.20727 24.207815 14.796535 20.12479 37.70212 -453.20727 0 1597300 -453.2073 -453.2073 3.4759678 20.078596 25.191491 -34.842183 -453.2073 0 1597400 -453.20732 -453.20732 -10.753124 -3.1153647 -1.8648788 -27.279129 -453.20732 0 1597500 -453.20738 -453.20738 3.7126588 -0.18476019 4.7461361 6.5766005 -453.20738 0 1597600 -453.20739 -453.20739 -1.4167264 0.47662499 0.36831643 -5.0951205 -453.20739 0 1597700 -453.2074 -453.2074 0.41066684 1.1962464 1.228955 -1.1932009 -453.2074 0 1597800 -453.2074 -453.2074 -1.4805482 -1.854709 -1.6995415 -0.8873942 -453.2074 0 1597900 -453.2074 -453.2074 -0.021569076 0.059616055 -0.0083708555 -0.11595243 -453.2074 0 1598000 -453.2074 -453.2074 -0.037093102 -0.027112306 -0.042631031 -0.041535969 -453.2074 0 1598100 -453.2074 -453.2074 -0.015553383 -0.039224607 0.0044926746 -0.011928215 -453.2074 0 1598123 -453.2074 -453.2074 0.0090989654 0.010926348 -0.0025449619 0.01891551 -453.2074 0 Loop time of 1.06561 on 1 procs for 1049 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 = -453.206325601 -453.20740311 -453.20740311 Force two-norm initial, final = 0.301129 2.36727e-05 Force max component initial, final = 0.287005 2.0096e-05 Final line search alpha, max atom move = 1 2.0096e-05 Iterations, force evaluations = 1049 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71399 | 0.71399 | 0.71399 | 0.0 | 67.00 Neigh | 0.2226 | 0.2226 | 0.2226 | 0.0 | 20.89 Comm | 0.041581 | 0.041581 | 0.041581 | 0.0 | 3.90 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.10 Other | | 0.08619 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 544 Dangerous builds = 411 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598123 -453.16116 -453.16116 -195.28161 -190.24573 -221.15385 -174.44525 -453.16116 0 1598200 -453.16137 -453.16137 40.787851 38.356171 54.230968 29.776413 -453.16137 0 1598300 -453.16138 -453.16138 -0.90321978 -0.965285 -0.58698543 -1.1573889 -453.16138 0 1598400 -453.16138 -453.16138 -0.062295221 -0.3109968 -0.32396072 0.44807186 -453.16138 0 1598500 -453.16139 -453.16139 2.1035933 0.94966083 4.4795037 0.88161528 -453.16139 0 1598600 -453.16139 -453.16139 0.0041661289 0.00072589656 0.0039712904 0.0078011999 -453.16139 0 1598700 -453.16139 -453.16139 0.01039517 0.0059923065 0.040434563 -0.01524136 -453.16139 0 1598731 -453.16139 -453.16139 -0.011085519 0.00011956543 -0.059324267 0.025948144 -453.16139 0 Loop time of 0.526217 on 1 procs for 608 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 = -453.161161827 -453.16138652 -453.16138652 Force two-norm initial, final = 0.366388 7.19318e-05 Force max component initial, final = 0.234933 6.3017e-05 Final line search alpha, max atom move = 1 6.3017e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4038 | 0.4038 | 0.4038 | 0.0 | 76.74 Neigh | 0.054394 | 0.054394 | 0.054394 | 0.0 | 10.34 Comm | 0.018547 | 0.018547 | 0.018547 | 0.0 | 3.52 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.11 Other | | 0.04879 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 134 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598731 -453.10457 -453.10457 -40.978287 -110.26386 -89.769277 77.098276 -453.10457 0 1598800 -453.10513 -453.10513 19.221137 1.2689678 5.3951612 50.999282 -453.10513 0 1598900 -453.10513 -453.10513 3.3254774 9.300488 3.2589118 -2.5829677 -453.10513 0 1599000 -453.10514 -453.10514 -1.3599626 -1.3098046 -0.97825155 -1.7918316 -453.10514 0 1599100 -453.10514 -453.10514 3.05078 4.5869511 2.7670818 1.7983072 -453.10514 0 1599200 -453.10514 -453.10514 1.4518759 1.4124893 1.5668905 1.376248 -453.10514 0 1599300 -453.10514 -453.10514 0.043006024 0.070613903 0.015180983 0.043223185 -453.10514 0 1599382 -453.10514 -453.10514 0.0031604971 0.009813689 -0.0025147229 0.0021825251 -453.10514 0 Loop time of 0.547317 on 1 procs for 651 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 = -453.104567463 -453.105142118 -453.105142118 Force two-norm initial, final = 0.202367 1.11223e-05 Force max component initial, final = 0.117122 1.04249e-05 Final line search alpha, max atom move = 1 1.04249e-05 Iterations, force evaluations = 651 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41297 | 0.41297 | 0.41297 | 0.0 | 75.45 Neigh | 0.065296 | 0.065296 | 0.065296 | 0.0 | 11.93 Comm | 0.019485 | 0.019485 | 0.019485 | 0.0 | 3.56 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.12 Other | | 0.04882 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 162 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599382 -453.04112 -453.04112 92.3789 -41.686394 -5.7402254 324.56332 -453.04112 0 1599400 -453.04206 -453.04206 100.02914 128.81495 106.74424 64.528229 -453.04206 0 1599500 -453.04225 -453.04225 -11.423171 -10.034966 -13.699758 -10.534788 -453.04225 0 1599600 -453.04226 -453.04226 4.8749278 3.5399916 3.0922376 7.9925541 -453.04226 0 1599700 -453.04226 -453.04226 -1.9075909 -1.0735006 -2.0993411 -2.5499309 -453.04226 0 1599800 -453.04226 -453.04226 -4.3756001 -2.2699531 -7.1962748 -3.6605723 -453.04226 0 1599900 -453.04226 -453.04226 -0.14149982 -0.05960437 -0.19335519 -0.1715399 -453.04226 0 1600000 -453.04226 -453.04226 -0.023011152 -0.011880308 -0.042548887 -0.014604262 -453.04226 0 1600019 -453.04226 -453.04226 0.028253078 0.0091562534 0.063983917 0.011619065 -453.04226 0 Loop time of 0.562649 on 1 procs for 637 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 = -453.041122174 -453.042260078 -453.042260078 Force two-norm initial, final = 0.374911 7.28918e-05 Force max component initial, final = 0.34475 6.79709e-05 Final line search alpha, max atom move = 1 6.79709e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41579 | 0.41579 | 0.41579 | 0.0 | 73.90 Neigh | 0.075358 | 0.075358 | 0.075358 | 0.0 | 13.39 Comm | 0.020414 | 0.020414 | 0.020414 | 0.0 | 3.63 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.11 Other | | 0.05035 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 180 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600019 -452.97647 -452.97647 175.2764 39.025283 38.484289 448.31962 -452.97647 0 1600100 -452.97796 -452.97796 -13.818194 -5.4142014 -7.4430547 -28.597325 -452.97796 0 1600200 -452.978 -452.978 0.96794532 0.7042767 1.6913608 0.50819844 -452.978 0 1600300 -452.978 -452.978 0.20329033 0.17484528 0.12371635 0.31130937 -452.978 0 1600400 -452.978 -452.978 0.016801773 0.032722879 -0.013121945 0.030804385 -452.978 0 1600500 -452.978 -452.978 0.044690423 -0.074654525 0.17295605 0.035769741 -452.978 0 1600563 -452.978 -452.978 -0.039911767 0.0038360307 -0.074602196 -0.048969137 -452.978 0 Loop time of 0.482098 on 1 procs for 544 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 = -452.976471391 -452.978000011 -452.978000011 Force two-norm initial, final = 0.504807 9.75798e-05 Force max component initial, final = 0.476238 7.92622e-05 Final line search alpha, max atom move = 1 7.92622e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34649 | 0.34649 | 0.34649 | 0.0 | 71.87 Neigh | 0.075649 | 0.075649 | 0.075649 | 0.0 | 15.69 Comm | 0.017903 | 0.017903 | 0.017903 | 0.0 | 3.71 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.11 Other | | 0.04142 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 200 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600563 -452.91772 -452.91772 331.23974 324.35309 108.43456 560.93155 -452.91772 0 1600600 -452.91964 -452.91964 19.290339 16.966059 15.162832 25.742125 -452.91964 0 1600700 -452.91981 -452.91981 -1.9021977 -1.4326689 -0.15582344 -4.1181006 -452.91981 0 1600800 -452.91983 -452.91983 -25.033183 -35.809813 -14.981601 -24.308137 -452.91983 0 1600900 -452.91984 -452.91984 -1.4762182 -2.2077276 -1.0161908 -1.2047362 -452.91984 0 1601000 -452.91984 -452.91984 0.94358935 2.823128 -0.21270384 0.22034389 -452.91984 0 1601100 -452.91984 -452.91984 -0.42409833 -0.84647763 0.65399937 -1.0798167 -452.91984 0 1601200 -452.91984 -452.91984 -0.39772977 -0.086520163 -0.64653725 -0.46013191 -452.91984 0 1601300 -452.91984 -452.91984 0.00027191367 0.0078188863 -0.01043125 0.0034281043 -452.91984 0 1601400 -452.91984 -452.91984 1.2968828e-05 -3.42014e-05 4.3105423e-05 3.0002461e-05 -452.91984 0 1601500 -452.91984 -452.91984 -0.00010123923 -9.7611706e-05 -0.00010457991 -0.00010152608 -452.91984 0 1601600 -452.91984 -452.91984 -7.3156738e-07 -5.6760762e-07 -8.4729805e-07 -7.7979649e-07 -452.91984 0 1601700 -452.91984 -452.91984 2.9125264e-07 3.566254e-07 3.8913648e-07 1.2799605e-07 -452.91984 0 1601800 -452.91984 -452.91984 -2.6048328e-09 -8.4944711e-09 2.0072557e-09 -1.327283e-09 -452.91984 0 1601820 -452.91984 -452.91984 7.896565e-09 5.9671791e-09 9.2003605e-09 8.5221554e-09 -452.91984 0 Loop time of 1.03658 on 1 procs for 1257 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.917722143 -452.919836845 -452.919836845 Force two-norm initial, final = 0.720126 1.66126e-11 Force max component initial, final = 0.595931 9.77799e-12 Final line search alpha, max atom move = 1 9.77799e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80087 | 0.80087 | 0.80087 | 0.0 | 77.26 Neigh | 0.10193 | 0.10193 | 0.10193 | 0.0 | 9.83 Comm | 0.036366 | 0.036366 | 0.036366 | 0.0 | 3.51 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.11 Other | | 0.09601 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 264 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601820 -452.87461 -452.87461 254.87477 194.05093 76.955776 493.6176 -452.87461 0 1601900 -452.87598 -452.87598 16.076048 12.077425 19.62901 16.521709 -452.87598 0 1602000 -452.87603 -452.87603 0.27946736 -0.39049495 -0.30642955 1.5353266 -452.87603 0 1602100 -452.87604 -452.87604 -0.0041708071 -0.12372136 -0.12931054 0.24051948 -452.87604 0 1602200 -452.87604 -452.87604 -0.83602038 -0.76202004 -2.1520431 0.40600198 -452.87604 0 1602300 -452.87604 -452.87604 0.0060185894 0.0093065533 0.0045599337 0.004189281 -452.87604 0 1602400 -452.87604 -452.87604 0.0039005239 0.0059474445 0.0077951777 -0.0020410504 -452.87604 0 1602500 -452.87604 -452.87604 8.4190091e-05 -1.4260432e-05 0.00050922029 -0.00024238958 -452.87604 0 1602600 -452.87604 -452.87604 -3.1433395e-08 3.2391838e-06 -1.9487356e-06 -1.3847483e-06 -452.87604 0 1602700 -452.87604 -452.87604 2.1847196e-08 2.91536e-08 1.9164145e-08 1.7223843e-08 -452.87604 0 1602800 -452.87604 -452.87604 -1.987975e-08 -3.0357442e-08 -2.6745548e-09 -2.6607254e-08 -452.87604 0 1602837 -452.87604 -452.87604 -2.4943017e-10 5.9492912e-09 5.1049509e-09 -1.1802533e-08 -452.87604 0 Loop time of 1.23793 on 1 procs for 1017 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 = -452.874608023 -452.876037403 -452.876037403 Force two-norm initial, final = 0.587696 1.54213e-11 Force max component initial, final = 0.524527 1.25405e-11 Final line search alpha, max atom move = 1 1.25405e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97777 | 0.97777 | 0.97777 | 0.0 | 78.98 Neigh | 0.11715 | 0.11715 | 0.11715 | 0.0 | 9.46 Comm | 0.045777 | 0.045777 | 0.045777 | 0.0 | 3.70 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.08 Other | | 0.09604 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 160 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602837 -452.83627 -452.83627 160.31738 44.476912 35.97637 400.49887 -452.83627 0 1602900 -452.83706 -452.83706 -2.4679166 0.28261389 0.0060227886 -7.6923866 -452.83706 0 1603000 -452.83709 -452.83709 -6.3084608 -7.9839902 -29.81031 18.868918 -452.83709 0 1603100 -452.8371 -452.8371 -7.7539409 -7.9203006 -8.5676396 -6.7738823 -452.8371 0 1603200 -452.83711 -452.83711 -0.4404444 -0.37698081 -0.54901555 -0.39533684 -452.83711 0 1603300 -452.83711 -452.83711 0.037168213 0.054633133 0.032328316 0.02454319 -452.83711 0 1603400 -452.83711 -452.83711 0.18296464 0.039189616 0.33526966 0.17443464 -452.83711 0 1603500 -452.83711 -452.83711 0.0032390079 0.0082213824 -0.0012562487 0.00275189 -452.83711 0 1603600 -452.83711 -452.83711 -0.00010055807 -0.00014066961 -7.9536501e-05 -8.1468096e-05 -452.83711 0 1603700 -452.83711 -452.83711 5.3714309e-06 6.2841637e-06 4.2774297e-06 5.5526992e-06 -452.83711 0 1603800 -452.83711 -452.83711 -2.5900415e-07 -6.4347031e-08 -5.3412195e-07 -1.7854347e-07 -452.83711 0 1603885 -452.83711 -452.83711 4.968489e-09 3.983646e-09 6.7597577e-09 4.1620632e-09 -452.83711 0 Loop time of 0.989588 on 1 procs for 1048 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.836265947 -452.837105074 -452.837105074 Force two-norm initial, final = 0.442866 1.25461e-11 Force max component initial, final = 0.425642 7.18536e-12 Final line search alpha, max atom move = 1 7.18536e-12 Iterations, force evaluations = 1048 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74201 | 0.74201 | 0.74201 | 0.0 | 74.98 Neigh | 0.11461 | 0.11461 | 0.11461 | 0.0 | 11.58 Comm | 0.036293 | 0.036293 | 0.036293 | 0.0 | 3.67 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.11 Other | | 0.09537 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 254 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603885 -452.80484 -452.80484 203.88404 177.0894 37.402801 397.15991 -452.80484 0 1603900 -452.80537 -452.80537 -16.103299 30.199612 -17.220025 -61.289485 -452.80537 0 1604000 -452.80557 -452.80557 10.824383 26.943968 -4.7859868 10.315167 -452.80557 0 1604100 -452.80559 -452.80559 1.4489521 2.19507 2.4980496 -0.3462633 -452.80559 0 1604200 -452.80559 -452.80559 -6.0096883 -3.870151 -6.4043506 -7.7545634 -452.80559 0 1604300 -452.80559 -452.80559 -3.2436549 -3.4309684 -3.8502766 -2.4497198 -452.80559 0 1604400 -452.80559 -452.80559 0.022811632 0.019392306 0.035303229 0.013739361 -452.80559 0 1604500 -452.80559 -452.80559 -0.00060116299 0.0042603835 0.00028051227 -0.0063443847 -452.80559 0 1604600 -452.80559 -452.80559 -0.025733258 -0.020589292 -0.028871154 -0.027739327 -452.80559 0 1604700 -452.80559 -452.80559 -0.00010450488 -0.00044529324 -0.00022855364 0.00036033223 -452.80559 0 1604800 -452.80559 -452.80559 3.6377014e-07 5.7806729e-06 1.1181538e-06 -5.8075162e-06 -452.80559 0 1604883 -452.80559 -452.80559 -1.7368337e-08 3.7964772e-06 1.482577e-06 -5.3311591e-06 -452.80559 0 Loop time of 0.928609 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.804842373 -452.805593839 -452.805593839 Force two-norm initial, final = 0.472938 7.16093e-09 Force max component initial, final = 0.422137 5.66602e-09 Final line search alpha, max atom move = 1 5.66602e-09 Iterations, force evaluations = 998 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70865 | 0.70865 | 0.70865 | 0.0 | 76.31 Neigh | 0.09283 | 0.09283 | 0.09283 | 0.0 | 10.00 Comm | 0.033995 | 0.033995 | 0.033995 | 0.0 | 3.66 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.11 Other | | 0.09187 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 208 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604883 -452.7895 -452.7895 411.45748 638.78759 65.336187 530.24865 -452.7895 0 1604900 -452.79052 -452.79052 1.2832983 -6.0161647 -13.723255 23.589315 -452.79052 0 1605000 -452.7909 -452.7909 -4.9597685 -5.2355992 -2.2880994 -7.3556067 -452.7909 0 1605100 -452.79094 -452.79094 26.232012 27.024829 27.690664 23.980543 -452.79094 0 1605200 -452.79094 -452.79094 4.8829099 5.8532013 5.9502798 2.8452486 -452.79094 0 1605300 -452.79095 -452.79095 -4.5022788 -1.7579493 -5.1450077 -6.6038792 -452.79095 0 1605400 -452.79095 -452.79095 0.26619683 0.40519033 0.14192915 0.25147101 -452.79095 0 1605500 -452.79095 -452.79095 0.010290481 0.10498647 0.031927364 -0.10604239 -452.79095 0 1605600 -452.79095 -452.79095 0.0013123012 0.00031391743 0.0011609848 0.0024620015 -452.79095 0 1605700 -452.79095 -452.79095 0.00066398836 0.0053621646 -0.00061134764 -0.0027588519 -452.79095 0 Loop time of 0.833543 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.789499215 -452.790948849 -452.790948849 Force two-norm initial, final = 0.891611 6.46739e-06 Force max component initial, final = 0.679051 5.69967e-06 Final line search alpha, max atom move = 1 5.69967e-06 Iterations, force evaluations = 817 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57189 | 0.57189 | 0.57189 | 0.0 | 68.61 Neigh | 0.1547 | 0.1547 | 0.1547 | 0.0 | 18.56 Comm | 0.032812 | 0.032812 | 0.032812 | 0.0 | 3.94 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.10 Other | | 0.07314 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 347 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605700 -452.78712 -452.78712 226.71595 31.923 89.383327 558.84153 -452.78712 0 1605800 -452.78822 -452.78822 1.2115844 5.319492 6.4273705 -8.1121094 -452.78822 0 1605900 -452.78825 -452.78825 0.64178809 -0.37347579 -0.3238253 2.6226654 -452.78825 0 1606000 -452.78825 -452.78825 3.2827011 5.4360084 5.1176121 -0.70551702 -452.78825 0 1606100 -452.78826 -452.78826 -0.3929585 0.083117647 -0.25176398 -1.0102292 -452.78826 0 1606200 -452.78826 -452.78826 0.30544344 0.49349666 0.30982996 0.11300369 -452.78826 0 1606300 -452.78826 -452.78826 0.4412557 0.40429 0.15634625 0.76313085 -452.78826 0 1606400 -452.78826 -452.78826 -0.024347162 -0.0055221646 -0.050565802 -0.01695352 -452.78826 0 1606465 -452.78826 -452.78826 -0.00041933887 -0.00028126412 -0.00058847854 -0.00038827395 -452.78826 0 Loop time of 0.703016 on 1 procs for 765 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 = -452.787123049 -452.788256431 -452.788256431 Force two-norm initial, final = 0.607414 2.28866e-06 Force max component initial, final = 0.594233 7.21711e-07 Final line search alpha, max atom move = 1 7.21711e-07 Iterations, force evaluations = 765 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52103 | 0.52103 | 0.52103 | 0.0 | 74.11 Neigh | 0.088644 | 0.088644 | 0.088644 | 0.0 | 12.61 Comm | 0.026144 | 0.026144 | 0.026144 | 0.0 | 3.72 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.11 Other | | 0.0663 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 210 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606465 -452.79373 -452.79373 -255.40728 -641.78898 -13.175201 -111.25766 -452.79373 0 1606500 -452.79451 -452.79451 0.19020227 -9.0223524 0.015251053 9.5777082 -452.79451 0 1606600 -452.79462 -452.79462 -3.1269597 3.2219136 -7.0241795 -5.5786131 -452.79462 0 1606700 -452.79467 -452.79467 -15.9692 -9.9295328 -8.1710099 -29.807058 -452.79467 0 1606800 -452.79468 -452.79468 -10.596196 -20.778259 -4.2395115 -6.770817 -452.79468 0 1606900 -452.79468 -452.79468 -8.1663361 -7.7012201 -7.61918 -9.1786082 -452.79468 0 1607000 -452.79468 -452.79468 2.0312753 2.6304835 3.1854767 0.27786568 -452.79468 0 1607100 -452.79468 -452.79468 8.1641997 -0.68075534 17.258952 7.9144023 -452.79468 0 1607200 -452.79468 -452.79468 -0.0037599485 -0.15895155 0.0074180783 0.14025363 -452.79468 0 1607300 -452.79468 -452.79468 -0.097229836 -0.01783636 -0.19793367 -0.075919477 -452.79468 0 1607398 -452.79468 -452.79468 0.011538814 0.021328818 0.0024777062 0.010809918 -452.79468 0 Loop time of 0.892468 on 1 procs for 933 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 = -452.793726209 -452.794681442 -452.794681442 Force two-norm initial, final = 0.698909 2.5848e-05 Force max component initial, final = 0.68251 2.26903e-05 Final line search alpha, max atom move = 1 2.26903e-05 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66695 | 0.66695 | 0.66695 | 0.0 | 74.73 Neigh | 0.099273 | 0.099273 | 0.099273 | 0.0 | 11.12 Comm | 0.032082 | 0.032082 | 0.032082 | 0.0 | 3.59 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.11 Other | | 0.09301 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 225 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607398 -452.81729 -452.81729 -102.00115 -154.13462 -11.955469 -139.91336 -452.81729 0 1607400 -452.8173 -452.8173 15.894033 31.400443 -36.431085 52.712743 -452.8173 0 1607500 -452.81755 -452.81755 -1.4030753 -4.1657977 2.300211 -2.3436393 -452.81755 0 1607600 -452.81756 -452.81756 -1.508227 -0.94744437 -0.88187105 -2.6953654 -452.81756 0 1607700 -452.81756 -452.81756 -4.5285736 1.76865 -13.83317 -1.5212008 -452.81756 0 1607800 -452.81756 -452.81756 0.45865023 0.81448187 1.4143196 -0.85285078 -452.81756 0 1607900 -452.81756 -452.81756 -0.12518874 -0.10859726 -0.24832094 -0.018648022 -452.81756 0 1608000 -452.81756 -452.81756 -0.021272619 -0.011536737 -0.023385014 -0.028896107 -452.81756 0 1608100 -452.81756 -452.81756 -0.050803806 -0.05094107 -0.045509428 -0.05596092 -452.81756 0 1608200 -452.81756 -452.81756 0.081637147 0.088650024 0.10455223 0.051709186 -452.81756 0 1608300 -452.81756 -452.81756 0.04699264 0.030320718 0.058407413 0.052249789 -452.81756 0 1608400 -452.81756 -452.81756 0.0084398516 0.026811753 0.0018149739 -0.0033071723 -452.81756 0 1608500 -452.81756 -452.81756 0.0001680192 7.5468375e-05 0.00013968093 0.00028890829 -452.81756 0 1608600 -452.81756 -452.81756 -1.4664176e-06 -9.4228e-07 -8.1338578e-07 -2.6435871e-06 -452.81756 0 1608700 -452.81756 -452.81756 9.9946246e-09 1.5671779e-08 -8.9864651e-08 1.0417675e-07 -452.81756 0 1608778 -452.81756 -452.81756 5.1813626e-09 1.6974598e-09 7.7867669e-09 6.0598612e-09 -452.81756 0 Loop time of 1.20359 on 1 procs for 1380 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 = -452.817288787 -452.817562923 -452.817562923 Force two-norm initial, final = 0.23214 1.14801e-11 Force max component initial, final = 0.163895 8.27893e-12 Final line search alpha, max atom move = 1 8.27893e-12 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96585 | 0.96585 | 0.96585 | 0.0 | 80.25 Neigh | 0.068321 | 0.068321 | 0.068321 | 0.0 | 5.68 Comm | 0.041307 | 0.041307 | 0.041307 | 0.0 | 3.43 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.12 Other | | 0.1263 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 164 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608778 -452.84402 -452.84402 -155.65873 -59.421704 -44.503109 -363.05136 -452.84402 0 1608800 -452.84465 -452.84465 -82.628762 -132.25004 -81.128431 -34.507811 -452.84465 0 1608900 -452.84472 -452.84472 -3.4998338 -4.8072506 -4.8674471 -0.82480363 -452.84472 0 1609000 -452.84472 -452.84472 -8.853732 -10.348662 -11.80129 -4.4112442 -452.84472 0 1609100 -452.84473 -452.84473 1.0436463 -0.50200223 3.0625765 0.5703646 -452.84473 0 1609200 -452.84473 -452.84473 -0.035720573 -0.17385623 -0.017951335 0.084645844 -452.84473 0 1609300 -452.84473 -452.84473 0.071624151 -0.034049661 0.19098816 0.057933956 -452.84473 0 1609400 -452.84473 -452.84473 0.0037370499 0.0069300604 0.0017299859 0.0025511033 -452.84473 0 1609500 -452.84473 -452.84473 0.00061993968 0.00052336875 0.00079284985 0.00054360043 -452.84473 0 1609600 -452.84473 -452.84473 0.00040787962 0.00057296838 0.0002892633 0.0003614072 -452.84473 0 1609700 -452.84473 -452.84473 6.162947e-06 6.464616e-06 6.7828161e-06 5.2414091e-06 -452.84473 0 1609800 -452.84473 -452.84473 7.0463333e-08 6.238364e-07 -2.6880244e-07 -1.4364396e-07 -452.84473 0 1609900 -452.84473 -452.84473 1.3892707e-08 -3.3501001e-08 -2.2048085e-08 9.7227207e-08 -452.84473 0 1609936 -452.84473 -452.84473 -1.2387546e-07 -1.1026256e-07 -1.7125232e-07 -9.0111512e-08 -452.84473 0 Loop time of 1.01488 on 1 procs for 1158 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 = -452.84401536 -452.844728482 -452.844728482 Force two-norm initial, final = 0.405484 2.37404e-10 Force max component initial, final = 0.38602 1.8206e-10 Final line search alpha, max atom move = 1 1.8206e-10 Iterations, force evaluations = 1158 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77687 | 0.77687 | 0.77687 | 0.0 | 76.55 Neigh | 0.10159 | 0.10159 | 0.10159 | 0.0 | 10.01 Comm | 0.036474 | 0.036474 | 0.036474 | 0.0 | 3.59 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.11 Other | | 0.09859 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 227 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609936 -452.87374 -452.87374 -223.23835 -196.42638 -69.858045 -403.43062 -452.87374 0 1610000 -452.87479 -452.87479 -9.1956597 -9.6339562 -10.783393 -7.1696298 -452.87479 0 1610100 -452.87486 -452.87486 -0.44568763 1.4450971 0.41033403 -3.192494 -452.87486 0 1610200 -452.87486 -452.87486 1.7713074 1.3355151 2.3485742 1.6298328 -452.87486 0 1610300 -452.87486 -452.87486 0.42892385 0.18516457 0.94814513 0.15346186 -452.87486 0 1610400 -452.87486 -452.87486 0.019270459 0.020468472 0.027025035 0.010317871 -452.87486 0 1610459 -452.87486 -452.87486 -0.014624963 0.042837577 -0.085785426 -0.00092704079 -452.87486 0 Loop time of 0.486682 on 1 procs for 523 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 = -452.87373815 -452.87486397 -452.87486397 Force two-norm initial, final = 0.498486 0.000103313 Force max component initial, final = 0.42891 9.11815e-05 Final line search alpha, max atom move = 1 9.11815e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34202 | 0.34202 | 0.34202 | 0.0 | 70.28 Neigh | 0.081451 | 0.081451 | 0.081451 | 0.0 | 16.74 Comm | 0.018721 | 0.018721 | 0.018721 | 0.0 | 3.85 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.11 Other | | 0.04387 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 176 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610459 -452.91731 -452.91731 -324.6272 -371.44177 -102.61444 -499.8254 -452.91731 0 1610500 -452.91894 -452.91894 21.528387 -2.7451742 -12.380082 79.710417 -452.91894 0 1610600 -452.91903 -452.91903 -35.102413 -13.17178 -30.213287 -61.922173 -452.91903 0 1610700 -452.91906 -452.91906 -3.9331001 -5.0309141 -8.2448034 1.4764172 -452.91906 0 1610800 -452.91906 -452.91906 3.2981702 4.5215406 3.6721881 1.700782 -452.91906 0 1610900 -452.91906 -452.91906 -0.073895301 -0.011348577 -0.23987863 0.029541309 -452.91906 0 1611000 -452.91906 -452.91906 -1.3635965 -1.3553141 -1.6710988 -1.0643766 -452.91906 0 1611100 -452.91906 -452.91906 -0.033806994 -0.015883627 -0.029121237 -0.05641612 -452.91906 0 1611200 -452.91906 -452.91906 0.061245813 0.084925509 -0.018647801 0.11745973 -452.91906 0 1611300 -452.91906 -452.91906 0.0068154183 0.0098646981 -0.002396929 0.012978486 -452.91906 0 1611400 -452.91906 -452.91906 0.0031051644 0.0020811676 0.0017589275 0.0054753979 -452.91906 0 1611500 -452.91906 -452.91906 0.0052453123 0.00059710696 0.0044070568 0.010731773 -452.91906 0 1611600 -452.91906 -452.91906 2.069566e-06 4.3042687e-06 4.6764114e-05 -4.4859684e-05 -452.91906 0 1611700 -452.91906 -452.91906 1.9031378e-07 -8.8140152e-07 1.634057e-06 -1.8171413e-07 -452.91906 0 1611800 -452.91906 -452.91906 -8.6360473e-07 -3.0509587e-07 -7.8781559e-07 -1.4979027e-06 -452.91906 0 1611900 -452.91906 -452.91906 -8.6365785e-08 -1.4508329e-07 -3.0733617e-08 -8.3280446e-08 -452.91906 0 1612000 -452.91906 -452.91906 -4.5601305e-08 -7.0102505e-08 -4.3738467e-08 -2.2962945e-08 -452.91906 0 1612033 -452.91906 -452.91906 8.6148133e-09 1.2543615e-08 2.7423605e-09 1.0558465e-08 -452.91906 0 Loop time of 1.41417 on 1 procs for 1574 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 = -452.917306137 -452.919062608 -452.919062608 Force two-norm initial, final = 0.689261 2.59888e-11 Force max component initial, final = 0.531313 1.33332e-11 Final line search alpha, max atom move = 1 1.33332e-11 Iterations, force evaluations = 1574 3148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0975 | 1.0975 | 1.0975 | 0.0 | 77.61 Neigh | 0.1224 | 0.1224 | 0.1224 | 0.0 | 8.66 Comm | 0.050699 | 0.050699 | 0.050699 | 0.0 | 3.59 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.02 Modify | 0.0016682 | 0.0016682 | 0.0016682 | 0.0 | 0.12 Other | | 0.1415 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 288 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612033 -452.96509 -452.96509 -129.3913 -45.77154 -23.540644 -318.86172 -452.96509 0 1612100 -452.96679 -452.96679 -8.813594 14.282903 15.631801 -56.355486 -452.96679 0 1612200 -452.96697 -452.96697 -4.1695103 -2.7082681 -2.8226214 -6.9776414 -452.96697 0 1612300 -452.96701 -452.96701 -9.1449954 -10.297706 -0.63027254 -16.507007 -452.96701 0 1612400 -452.96703 -452.96703 2.1124858 2.1518711 2.6020644 1.583522 -452.96703 0 1612500 -452.96703 -452.96703 -0.66435364 -0.63045868 -0.33471515 -1.0278871 -452.96703 0 1612600 -452.96703 -452.96703 -0.17546264 -0.1716757 -0.3080909 -0.046621303 -452.96703 0 1612700 -452.96703 -452.96703 -0.03188489 -0.064318797 -0.024328429 -0.0070074451 -452.96703 0 1612800 -452.96703 -452.96703 -0.044675527 -0.059413914 -0.031922825 -0.042689842 -452.96703 0 1612844 -452.96703 -452.96703 -0.037243524 -0.034011366 -0.04494887 -0.032770336 -452.96703 0 Loop time of 0.812638 on 1 procs for 811 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.965092776 -452.967033159 -452.967033159 Force two-norm initial, final = 0.369621 6.94564e-05 Force max component initial, final = 0.338884 4.77577e-05 Final line search alpha, max atom move = 1 4.77577e-05 Iterations, force evaluations = 811 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58132 | 0.58132 | 0.58132 | 0.0 | 71.54 Neigh | 0.12306 | 0.12306 | 0.12306 | 0.0 | 15.14 Comm | 0.031236 | 0.031236 | 0.031236 | 0.0 | 3.84 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.11 Other | | 0.07595 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 255 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612844 -453.02172 -453.02172 -435.17076 -198.09806 -8.5224135 -1098.8918 -453.02172 0 1612900 -453.02663 -453.02663 42.834203 42.159873 32.522842 53.819892 -453.02663 0 1613000 -453.02699 -453.02699 1.5260858 5.6135717 6.7304122 -7.7657264 -453.02699 0 1613100 -453.02701 -453.02701 5.4701985 6.0544273 4.1785309 6.1776373 -453.02701 0 1613200 -453.02702 -453.02702 -1.7366586 -1.893905 -1.890912 -1.4251587 -453.02702 0 1613300 -453.02702 -453.02702 -0.56547648 -0.67296375 0.083536537 -1.1070022 -453.02702 0 1613400 -453.02702 -453.02702 0.051662846 0.017077791 0.020109954 0.11780079 -453.02702 0 1613500 -453.02702 -453.02702 0.040007785 -0.047561259 0.10830549 0.059279119 -453.02702 0 1613600 -453.02702 -453.02702 0.0065682032 0.0075748286 0.0089744321 0.003155349 -453.02702 0 1613700 -453.02702 -453.02702 0.0019955367 -0.00077024682 0.0073349693 -0.0005781125 -453.02702 0 1613800 -453.02702 -453.02702 0.00011164946 0.00034120061 -7.403171e-06 1.1509427e-06 -453.02702 0 1613811 -453.02702 -453.02702 -1.7501562e-05 6.0948268e-05 -8.5271648e-05 -2.8181304e-05 -453.02702 0 Loop time of 1.00108 on 1 procs for 967 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 = -453.021718784 -453.027024289 -453.027024289 Force two-norm initial, final = 1.20274 1.17478e-07 Force max component initial, final = 1.16769 9.0554e-08 Final line search alpha, max atom move = 1 9.0554e-08 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70146 | 0.70146 | 0.70146 | 0.0 | 70.07 Neigh | 0.13556 | 0.13556 | 0.13556 | 0.0 | 13.54 Comm | 0.034921 | 0.034921 | 0.034921 | 0.0 | 3.49 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.10 Other | | 0.1279 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 327 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613811 -453.08533 -453.08533 -115.00531 56.177651 63.369641 -464.56322 -453.08533 0 1613900 -453.08654 -453.08654 5.5814418 0.10013243 -1.8609653 18.505158 -453.08654 0 1614000 -453.08659 -453.08659 15.393926 22.364968 9.5235956 14.293215 -453.08659 0 1614100 -453.08661 -453.08661 3.725907 4.2623732 2.7505938 4.1647541 -453.08661 0 1614200 -453.08661 -453.08661 0.01306142 0.020080165 -0.07007452 0.089178615 -453.08661 0 1614300 -453.08661 -453.08661 -0.34369843 -0.24292579 -0.63383967 -0.15432984 -453.08661 0 1614400 -453.08661 -453.08661 -0.028672185 -0.091271752 0.023885245 -0.018630048 -453.08661 0 1614477 -453.08661 -453.08661 0.0071676035 0.019657908 -0.0087851736 0.010630076 -453.08661 0 Loop time of 0.764939 on 1 procs for 666 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 = -453.085331583 -453.086612723 -453.086612723 Force two-norm initial, final = 0.516706 2.6883e-05 Force max component initial, final = 0.493494 2.08769e-05 Final line search alpha, max atom move = 1 2.08769e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48413 | 0.48413 | 0.48413 | 0.0 | 63.29 Neigh | 0.19174 | 0.19174 | 0.19174 | 0.0 | 25.07 Comm | 0.026984 | 0.026984 | 0.026984 | 0.0 | 3.53 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.09 Other | | 0.06125 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 278 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614477 -453.13577 -453.13577 27.008302 200.83835 18.713929 -138.52738 -453.13577 0 1614500 -453.13608 -453.13608 6.5145078 12.497638 1.8742528 5.171633 -453.13608 0 1614600 -453.1361 -453.1361 -5.0264642 -4.0201421 -3.6004741 -7.4587764 -453.1361 0 1614700 -453.1361 -453.1361 0.016187363 0.0050607877 -0.23690764 0.28040894 -453.1361 0 1614800 -453.1361 -453.1361 0.18925634 0.14384505 0.34468601 0.079237942 -453.1361 0 1614900 -453.1361 -453.1361 -0.036817159 -0.010049804 -0.050970085 -0.049431588 -453.1361 0 1615000 -453.1361 -453.1361 -0.0010624045 -0.00079292086 -0.00099876217 -0.0013955304 -453.1361 0 1615060 -453.1361 -453.1361 -0.0011082725 -0.00329029 0.00059168101 -0.00062620844 -453.1361 0 Loop time of 0.525252 on 1 procs for 583 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 = -453.135773329 -453.136102583 -453.136102583 Force two-norm initial, final = 0.271278 3.62563e-06 Force max component initial, final = 0.213326 3.49437e-06 Final line search alpha, max atom move = 1 3.49437e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39853 | 0.39853 | 0.39853 | 0.0 | 75.87 Neigh | 0.05993 | 0.05993 | 0.05993 | 0.0 | 11.41 Comm | 0.017677 | 0.017677 | 0.017677 | 0.0 | 3.37 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.11 Other | | 0.04843 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 100 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 : 1615060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615060 -453.17278 -453.17278 316.40712 470.96233 69.940313 408.31872 -453.17278 0 1615100 -453.17317 -453.17317 86.61711 88.415787 87.319431 84.116113 -453.17317 0 1615200 -453.17332 -453.17332 7.6200002 4.9962813 5.8736628 11.990056 -453.17332 0 1615300 -453.17335 -453.17335 -0.15110163 -1.4108948 -2.7723299 3.7299199 -453.17335 0 1615400 -453.17335 -453.17335 0.24702421 -2.408133 10.05942 -6.9102145 -453.17335 0 1615500 -453.17335 -453.17335 -0.54737638 -0.13631757 -0.91482694 -0.59098465 -453.17335 0 1615600 -453.17335 -453.17335 -0.014236449 0.028732395 -0.021068751 -0.050372991 -453.17335 0 1615700 -453.17335 -453.17335 -0.020509226 -0.025903292 -0.019247443 -0.016376942 -453.17335 0 1615800 -453.17335 -453.17335 -0.026894581 -0.043542289 -0.026242359 -0.010899094 -453.17335 0 1615900 -453.17335 -453.17335 -0.014916736 0.001916211 -0.01587143 -0.030794989 -453.17335 0 1615936 -453.17335 -453.17335 -0.00098915461 -0.00026986894 -0.00099634077 -0.0017012541 -453.17335 0 Loop time of 0.841186 on 1 procs for 876 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 = -453.172781462 -453.173350765 -453.173350765 Force two-norm initial, final = 0.667721 2.83368e-06 Force max component initial, final = 0.500251 1.80699e-06 Final line search alpha, max atom move = 1 1.80699e-06 Iterations, force evaluations = 876 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61791 | 0.61791 | 0.61791 | 0.0 | 73.46 Neigh | 0.10795 | 0.10795 | 0.10795 | 0.0 | 12.83 Comm | 0.03194 | 0.03194 | 0.03194 | 0.0 | 3.80 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.11 Other | | 0.08226 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 240 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615936 -453.20372 -453.20372 273.70634 367.30021 315.55755 138.26128 -453.20372 0 1616000 -453.20417 -453.20417 10.381109 21.258716 22.033141 -12.148529 -453.20417 0 1616100 -453.2042 -453.2042 -3.3268926 -3.5249619 -3.833922 -2.6217938 -453.2042 0 1616200 -453.20422 -453.20422 0.83152038 2.3860421 -0.2002918 0.30881085 -453.20422 0 1616300 -453.20422 -453.20422 -0.6544203 -0.12741532 0.31168099 -2.1475266 -453.20422 0 1616400 -453.20422 -453.20422 -0.054697113 0.023821772 0.0419787 -0.22989181 -453.20422 0 1616500 -453.20422 -453.20422 -0.10925305 -0.02754014 -0.22058534 -0.079633655 -453.20422 0 1616600 -453.20422 -453.20422 0.016328903 0.010902488 0.0019385144 0.036145706 -453.20422 0 1616693 -453.20422 -453.20422 -0.00011726984 -0.00090605784 -0.00012685766 0.00068110598 -453.20422 0 Loop time of 0.695033 on 1 procs for 757 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.203715513 -453.204223098 -453.204223098 Force two-norm initial, final = 0.539623 2.09613e-06 Force max component initial, final = 0.390225 9.62558e-07 Final line search alpha, max atom move = 1 9.62558e-07 Iterations, force evaluations = 757 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51212 | 0.51212 | 0.51212 | 0.0 | 73.68 Neigh | 0.087996 | 0.087996 | 0.087996 | 0.0 | 12.66 Comm | 0.026328 | 0.026328 | 0.026328 | 0.0 | 3.79 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.12 Other | | 0.06764 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 210 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616693 -453.2042 -453.2042 171.12807 64.514723 -44.694386 493.56387 -453.2042 0 1616700 -453.20454 -453.20454 -215.62882 -212.60689 -154.65881 -279.62077 -453.20454 0 1616800 -453.2048 -453.2048 -40.954253 -49.621328 -9.7977877 -63.443644 -453.2048 0 1616900 -453.20482 -453.20482 -5.9957614 9.4849561 -3.0444766 -24.427764 -453.20482 0 1617000 -453.20482 -453.20482 0.11082978 -1.5265093 -1.8829648 3.7419634 -453.20482 0 1617100 -453.20483 -453.20483 -1.2059258 -1.6173844 -1.5332395 -0.46715343 -453.20483 0 1617200 -453.20483 -453.20483 -0.017499918 -0.061098976 -0.0027850189 0.01138424 -453.20483 0 1617300 -453.20483 -453.20483 0.00037089437 0.00032150944 -0.0073044019 0.0080955755 -453.20483 0 1617400 -453.20483 -453.20483 0.00030265027 -0.0018940252 0.0051182635 -0.0023162875 -453.20483 0 1617406 -453.20483 -453.20483 -1.06749e-06 -0.0033588411 -0.00072789272 0.0040835314 -453.20483 0 Loop time of 0.678787 on 1 procs for 713 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 = -453.204197215 -453.20482503 -453.20482503 Force two-norm initial, final = 0.53559 5.92936e-06 Force max component initial, final = 0.52443 4.33803e-06 Final line search alpha, max atom move = 1 4.33803e-06 Iterations, force evaluations = 713 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48756 | 0.48756 | 0.48756 | 0.0 | 71.83 Neigh | 0.098325 | 0.098325 | 0.098325 | 0.0 | 14.49 Comm | 0.026187 | 0.026187 | 0.026187 | 0.0 | 3.86 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.11 Other | | 0.06579 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 230 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617406 -453.17715 -453.17715 -211.48887 -87.957006 -74.402673 -472.10694 -453.17715 0 1617500 -453.17792 -453.17792 -67.64852 -69.085567 -51.241853 -82.618141 -453.17792 0 1617600 -453.178 -453.178 -25.342025 -26.227544 -25.782257 -24.016274 -453.178 0 1617700 -453.178 -453.178 0.48722037 1.8509856 2.0252107 -2.4145352 -453.178 0 1617800 -453.17801 -453.17801 -2.5092302 -5.812114 -0.76366201 -0.95191468 -453.17801 0 1617900 -453.17801 -453.17801 0.14741623 0.26787021 0.20041345 -0.026034981 -453.17801 0 1618000 -453.17801 -453.17801 0.2455509 0.36414313 0.17245335 0.20005622 -453.17801 0 1618072 -453.17801 -453.17801 0.0015018036 -0.0089550871 0.0079469254 0.0055135725 -453.17801 0 Loop time of 0.68338 on 1 procs for 666 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 = -453.177151962 -453.17800925 -453.17800925 Force two-norm initial, final = 0.521212 1.82103e-05 Force max component initial, final = 0.501668 9.51326e-06 Final line search alpha, max atom move = 1 9.51326e-06 Iterations, force evaluations = 666 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46469 | 0.46469 | 0.46469 | 0.0 | 68.00 Neigh | 0.12736 | 0.12736 | 0.12736 | 0.0 | 18.64 Comm | 0.027778 | 0.027778 | 0.027778 | 0.0 | 4.06 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.11 Other | | 0.06271 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 296 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618072 -453.13177 -453.13177 -37.760387 -55.084991 11.307386 -69.503555 -453.13177 0 1618100 -453.13219 -453.13219 1.0688112 0.054060496 -0.27408642 3.4264595 -453.13219 0 1618200 -453.1322 -453.1322 1.0900697 0.97552462 1.1206079 1.1740765 -453.1322 0 1618300 -453.1322 -453.1322 -0.20527571 -0.79393516 -0.99402344 1.1721315 -453.1322 0 1618400 -453.1322 -453.1322 0.9195078 0.88187218 0.9609459 0.91570532 -453.1322 0 1618500 -453.1322 -453.1322 -0.10586136 0.2106756 0.41039619 -0.93865588 -453.1322 0 1618600 -453.1322 -453.1322 -4.240019 -2.2273864 -5.6829164 -4.8097541 -453.1322 0 1618700 -453.1322 -453.1322 0.0036568795 0.0037466559 0.0021734414 0.0050505412 -453.1322 0 1618792 -453.1322 -453.1322 -4.9870904e-06 -3.6374045e-06 -6.0446957e-06 -5.279171e-06 -453.1322 0 Loop time of 0.610091 on 1 procs for 720 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 = -453.131770774 -453.132200091 -453.132200091 Force two-norm initial, final = 0.138678 9.98678e-09 Force max component initial, final = 0.0738447 6.4218e-09 Final line search alpha, max atom move = 1 6.4218e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49511 | 0.49511 | 0.49511 | 0.0 | 81.15 Neigh | 0.027709 | 0.027709 | 0.027709 | 0.0 | 4.54 Comm | 0.021146 | 0.021146 | 0.021146 | 0.0 | 3.47 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.12 Other | | 0.06526 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 64 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 : 1618792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618792 -453.06624 -453.06624 133.0005 -12.051073 108.4226 302.62999 -453.06624 0 1618800 -453.06722 -453.06722 -22.788192 -31.343555 -61.364632 24.34361 -453.06722 0 1618900 -453.06739 -453.06739 2.1531923 -1.1230635 -2.1748957 9.7575363 -453.06739 0 1619000 -453.0674 -453.0674 -12.565497 -9.1851151 -14.040931 -14.470443 -453.0674 0 1619100 -453.0674 -453.0674 0.94656079 0.79000675 1.597939 0.45173665 -453.0674 0 1619200 -453.0674 -453.0674 -0.12867033 -0.21288056 0.25985759 -0.43298801 -453.0674 0 1619300 -453.0674 -453.0674 0.0023931131 0.0031264668 -0.013756409 0.017809282 -453.0674 0 1619400 -453.0674 -453.0674 0.0019798877 0.0016979218 0.0014452755 0.0027964657 -453.0674 0 1619453 -453.0674 -453.0674 -0.0004158874 -8.0272694e-05 -0.00079168332 -0.00037570619 -453.0674 0 Loop time of 0.625638 on 1 procs for 661 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 = -453.066243282 -453.067401643 -453.067401643 Force two-norm initial, final = 0.375502 2.0921e-06 Force max component initial, final = 0.321528 8.41157e-07 Final line search alpha, max atom move = 1 8.41157e-07 Iterations, force evaluations = 661 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44081 | 0.44081 | 0.44081 | 0.0 | 70.46 Neigh | 0.10283 | 0.10283 | 0.10283 | 0.0 | 16.44 Comm | 0.024477 | 0.024477 | 0.024477 | 0.0 | 3.91 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.11 Other | | 0.05669 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 251 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619453 -452.99085 -452.99085 49.590412 -173.49455 -79.784487 402.05028 -452.99085 0 1619500 -452.99222 -452.99222 3.4820224 7.4985566 14.421 -11.473489 -452.99222 0 1619600 -452.99228 -452.99228 -33.270398 55.075113 -64.726234 -90.160075 -452.99228 0 1619700 -452.99229 -452.99229 1.0152574 0.042240917 -0.43527516 3.4388064 -452.99229 0 1619800 -452.99229 -452.99229 -0.053195781 -0.20970392 -0.21555514 0.26567171 -452.99229 0 1619900 -452.99229 -452.99229 0.0096391855 -0.045597568 0.047378889 0.027136236 -452.99229 0 1620000 -452.99229 -452.99229 0.033974821 0.052928783 0.048878328 0.00011735327 -452.99229 0 1620100 -452.99229 -452.99229 0.0015788514 -6.5880782e-05 0.0028453359 0.0019570991 -452.99229 0 1620200 -452.99229 -452.99229 1.7813309e-05 0.00037691838 -4.7427283e-05 -0.00027605117 -452.99229 0 1620233 -452.99229 -452.99229 -1.1706342e-05 -2.4024809e-05 2.3237317e-07 -1.1326591e-05 -452.99229 0 Loop time of 0.690338 on 1 procs for 780 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 = -452.990848304 -452.992293824 -452.992293824 Force two-norm initial, final = 0.4978 2.88451e-08 Force max component initial, final = 0.42718 2.55328e-08 Final line search alpha, max atom move = 1 2.55328e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51489 | 0.51489 | 0.51489 | 0.0 | 74.58 Neigh | 0.082959 | 0.082959 | 0.082959 | 0.0 | 12.02 Comm | 0.025807 | 0.025807 | 0.025807 | 0.0 | 3.74 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.11 Other | | 0.0658 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 201 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620233 -452.91335 -452.91335 153.2269 -81.45859 -2.0207496 543.16004 -452.91335 0 1620300 -452.91529 -452.91529 -39.148561 30.805087 -45.186872 -103.0639 -452.91529 0 1620400 -452.91536 -452.91536 -7.9725955 -8.7575873 -8.9096424 -6.2505568 -452.91536 0 1620500 -452.91537 -452.91537 0.6483915 1.5632957 -2.2100403 2.591919 -452.91537 0 1620600 -452.91537 -452.91537 -0.058183316 -0.040305627 -0.063896715 -0.070347606 -452.91537 0 1620700 -452.91537 -452.91537 -0.017114432 -0.049556986 0.019653649 -0.021439959 -452.91537 0 1620800 -452.91537 -452.91537 -0.0092424228 -0.025353692 0.0026720418 -0.0050456187 -452.91537 0 1620900 -452.91537 -452.91537 -0.00048485776 -0.00059332253 -0.00042294594 -0.00043830481 -452.91537 0 1621000 -452.91537 -452.91537 -7.9671577e-05 -9.5365225e-05 -6.3676201e-05 -7.9973305e-05 -452.91537 0 1621100 -452.91537 -452.91537 -1.2855584e-08 -3.1199763e-08 -3.1066435e-08 2.3699446e-08 -452.91537 0 1621200 -452.91537 -452.91537 -5.2210803e-09 -1.5210907e-08 -1.1563538e-08 1.1111205e-08 -452.91537 0 1621205 -452.91537 -452.91537 3.0300144e-09 2.0497224e-09 3.0717905e-09 3.9685304e-09 -452.91537 0 Loop time of 0.873269 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.913346608 -452.915367615 -452.915367615 Force two-norm initial, final = 0.610941 6.99533e-12 Force max component initial, final = 0.577139 4.21576e-12 Final line search alpha, max atom move = 1 4.21576e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66617 | 0.66617 | 0.66617 | 0.0 | 76.28 Neigh | 0.08783 | 0.08783 | 0.08783 | 0.0 | 10.06 Comm | 0.031675 | 0.031675 | 0.031675 | 0.0 | 3.63 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.12 Other | | 0.08638 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 210 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621205 -452.96028 -452.96028 -186.60481 -143.3975 -23.985016 -392.4319 -452.96028 0 1621300 -452.96122 -452.96122 -30.075397 -24.599899 -22.502743 -43.123548 -452.96122 0 1621400 -452.96124 -452.96124 7.5610975 6.7505471 12.475613 3.4571323 -452.96124 0 1621500 -452.96125 -452.96125 6.8005926 8.8405209 9.2554914 2.3057654 -452.96125 0 1621600 -452.96125 -452.96125 0.085237351 0.77468033 0.35072262 -0.8696909 -452.96125 0 1621622 -452.96125 -452.96125 -0.091986933 -0.1457719 -0.053253371 -0.076935522 -452.96125 0 Loop time of 0.486724 on 1 procs for 417 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 = -452.96027824 -452.961248376 -452.961248376 Force two-norm initial, final = 0.459998 0.000243148 Force max component initial, final = 0.417023 0.000154891 Final line search alpha, max atom move = 1 0.000154891 Iterations, force evaluations = 417 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31219 | 0.31219 | 0.31219 | 0.0 | 64.14 Neigh | 0.11755 | 0.11755 | 0.11755 | 0.0 | 24.15 Comm | 0.01947 | 0.01947 | 0.01947 | 0.0 | 4.00 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.09 Other | | 0.03701 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 276 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621622 -452.88638 -452.88638 263.82664 68.92306 122.51836 600.03851 -452.88638 0 1621700 -452.88862 -452.88862 -3.7763086 -26.557232 3.2518211 11.976485 -452.88862 0 1621800 -452.88867 -452.88867 -2.4166393 -1.6479338 -1.3843944 -4.2175897 -452.88867 0 1621900 -452.88868 -452.88868 -0.056165675 0.43707346 1.3143325 -1.919903 -452.88868 0 1622000 -452.88868 -452.88868 -0.48725533 -0.43045666 -0.65024153 -0.38106779 -452.88868 0 1622100 -452.88868 -452.88868 -0.2444471 -0.258202 -0.17250835 -0.30263095 -452.88868 0 1622170 -452.88868 -452.88868 -0.0085261951 -0.015291304 -0.015256091 0.0049688095 -452.88868 0 Loop time of 0.532202 on 1 procs for 548 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 = -452.886382892 -452.888681288 -452.888681288 Force two-norm initial, final = 0.682304 4.35708e-05 Force max component initial, final = 0.637568 1.62518e-05 Final line search alpha, max atom move = 1 1.62518e-05 Iterations, force evaluations = 548 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37626 | 0.37626 | 0.37626 | 0.0 | 70.70 Neigh | 0.086739 | 0.086739 | 0.086739 | 0.0 | 16.30 Comm | 0.020203 | 0.020203 | 0.020203 | 0.0 | 3.80 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.04836 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 206 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622170 -452.82254 -452.82254 482.43214 483.88899 226.70731 736.70012 -452.82254 0 1622200 -452.82557 -452.82557 17.570491 43.128061 15.198769 -5.615358 -452.82557 0 1622300 -452.82587 -452.82587 0.9331805 -3.631887 -4.1655239 10.596952 -452.82587 0 1622400 -452.8259 -452.8259 2.9862046 2.3265774 3.7857806 2.8462559 -452.8259 0 1622500 -452.8259 -452.8259 -1.2520525 -1.8978771 -0.72120466 -1.1370759 -452.8259 0 1622600 -452.8259 -452.8259 0.48586884 0.6456843 0.19613425 0.61578799 -452.8259 0 1622700 -452.8259 -452.8259 -0.07857933 -0.015097329 -0.064896145 -0.15574452 -452.8259 0 1622800 -452.8259 -452.8259 -0.1281567 -0.04598175 -0.29214775 -0.046340602 -452.8259 0 1622900 -452.8259 -452.8259 -0.00017476765 0.0026305735 -0.00093379513 -0.0022210813 -452.8259 0 1623000 -452.8259 -452.8259 7.8951375e-07 1.3717336e-05 1.4218972e-05 -2.5567767e-05 -452.8259 0 1623100 -452.8259 -452.8259 -5.1739098e-08 4.9169671e-08 -5.7552625e-07 3.7113928e-07 -452.8259 0 1623200 -452.8259 -452.8259 -2.8180941e-08 -4.9051759e-08 -5.2268488e-08 1.6777423e-08 -452.8259 0 1623277 -452.8259 -452.8259 3.4542208e-09 8.6014159e-10 1.4215533e-09 8.0809674e-09 -452.8259 0 Loop time of 0.981609 on 1 procs for 1107 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 = -452.82254428 -452.825902411 -452.825902411 Force two-norm initial, final = 0.992056 1.01512e-11 Force max component initial, final = 0.782899 8.58803e-12 Final line search alpha, max atom move = 1 8.58803e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75438 | 0.75438 | 0.75438 | 0.0 | 76.85 Neigh | 0.095069 | 0.095069 | 0.095069 | 0.0 | 9.69 Comm | 0.035249 | 0.035249 | 0.035249 | 0.0 | 3.59 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.12 Other | | 0.09553 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 227 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623277 -452.7746 -452.7746 168.92951 -98.321544 76.972356 528.13771 -452.7746 0 1623300 -452.77588 -452.77588 -129.41242 -198.58703 -31.182411 -158.46782 -452.77588 0 1623400 -452.77606 -452.77606 10.734494 0.995028 21.685022 9.5234309 -452.77606 0 1623500 -452.77608 -452.77608 16.079837 7.5582063 5.2772791 35.404026 -452.77608 0 1623600 -452.77608 -452.77608 -0.16162704 0.14737161 -0.081075696 -0.55117704 -452.77608 0 1623700 -452.77608 -452.77608 0.67808423 0.25110137 0.73577213 1.0473792 -452.77608 0 1623800 -452.77608 -452.77608 -0.52733043 0.077291007 -0.60625124 -1.0530311 -452.77608 0 1623860 -452.77608 -452.77608 -0.0094780033 -0.023808108 -0.0037951596 -0.00083074201 -452.77608 0 Loop time of 0.616895 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.77460374 -452.776081625 -452.776081625 Force two-norm initial, final = 0.593747 2.6877e-05 Force max component initial, final = 0.561426 2.53167e-05 Final line search alpha, max atom move = 1 2.53167e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42623 | 0.42623 | 0.42623 | 0.0 | 69.09 Neigh | 0.11038 | 0.11038 | 0.11038 | 0.0 | 17.89 Comm | 0.023933 | 0.023933 | 0.023933 | 0.0 | 3.88 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.11 Other | | 0.05555 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 250 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623860 -452.73095 -452.73095 239.08092 39.566314 104.75596 572.92047 -452.73095 0 1623900 -452.7324 -452.7324 47.455114 46.299855 88.784822 7.2806641 -452.7324 0 1624000 -452.7325 -452.7325 -18.452027 -10.736469 -18.781748 -25.837864 -452.7325 0 1624100 -452.73254 -452.73254 0.23498495 0.50394911 0.45164765 -0.25064192 -452.73254 0 1624200 -452.73254 -452.73254 -0.33150296 -1.2048696 -1.1306097 1.3409704 -452.73254 0 1624300 -452.73254 -452.73254 1.0213434 1.014436 0.98779142 1.0618029 -452.73254 0 1624400 -452.73254 -452.73254 -0.57712611 -0.39352083 -0.75747606 -0.58038144 -452.73254 0 1624500 -452.73254 -452.73254 0.0058837469 -0.0068158355 -0.0039701692 0.028437245 -452.73254 0 1624578 -452.73254 -452.73254 0.020760364 0.025390545 0.010364494 0.026526054 -452.73254 0 Loop time of 0.897984 on 1 procs for 718 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 = -452.730945473 -452.732541503 -452.732541503 Force two-norm initial, final = 0.634804 4.16183e-05 Force max component initial, final = 0.609102 2.81955e-05 Final line search alpha, max atom move = 1 2.81955e-05 Iterations, force evaluations = 718 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66328 | 0.66328 | 0.66328 | 0.0 | 73.86 Neigh | 0.13692 | 0.13692 | 0.13692 | 0.0 | 15.25 Comm | 0.024599 | 0.024599 | 0.024599 | 0.0 | 2.74 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.09 Other | | 0.07229 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 206 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624578 -452.69787 -452.69787 306.40727 111.54102 124.90976 682.77104 -452.69787 0 1624600 -452.69959 -452.69959 12.933716 35.598209 84.75536 -81.552422 -452.69959 0 1624700 -452.70015 -452.70015 -22.096543 7.6283843 21.293797 -95.211809 -452.70015 0 1624800 -452.7004 -452.7004 -0.93683898 -7.0431266 -4.9707557 9.2033654 -452.7004 0 1624900 -452.70043 -452.70043 -1.027682 -0.60577488 -1.9521602 -0.52511095 -452.70043 0 1625000 -452.70044 -452.70044 -2.0529906 -2.3393479 -2.4013876 -1.4182364 -452.70044 0 1625100 -452.70045 -452.70045 0.10247929 0.16969187 0.11544554 0.022300468 -452.70045 0 1625200 -452.70045 -452.70045 -0.52651973 -0.52571626 -0.56716083 -0.4866821 -452.70045 0 1625300 -452.70045 -452.70045 -0.045670537 -0.028744534 -0.043634379 -0.064632697 -452.70045 0 1625400 -452.70045 -452.70045 -0.007472847 0.01737554 -0.02355974 -0.016234341 -452.70045 0 1625500 -452.70045 -452.70045 -0.006812912 0.0083437718 -0.032817904 0.0040353966 -452.70045 0 1625600 -452.70045 -452.70045 -0.00090739647 0.0074541952 -0.0073215927 -0.0028547919 -452.70045 0 1625700 -452.70045 -452.70045 4.7327653e-05 -0.00072461033 0.0004041593 0.00046243399 -452.70045 0 1625800 -452.70045 -452.70045 3.5543807e-06 9.8289881e-05 -8.6412152e-05 -1.2145861e-06 -452.70045 0 1625900 -452.70045 -452.70045 -1.4288098e-06 -6.5999603e-07 -2.233531e-06 -1.3929025e-06 -452.70045 0 1626000 -452.70045 -452.70045 2.9680466e-09 -5.7532074e-08 -4.0796531e-08 1.0723274e-07 -452.70045 0 1626078 -452.70045 -452.70045 4.8695761e-09 2.4650664e-08 6.2551228e-09 -1.6297059e-08 -452.70045 0 Loop time of 1.40865 on 1 procs for 1500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.697869965 -452.700446524 -452.700446524 Force two-norm initial, final = 0.75784 3.52694e-11 Force max component initial, final = 0.726014 2.62253e-11 Final line search alpha, max atom move = 1 2.62253e-11 Iterations, force evaluations = 1500 3000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0266 | 1.0266 | 1.0266 | 0.0 | 72.88 Neigh | 0.19622 | 0.19622 | 0.19622 | 0.0 | 13.93 Comm | 0.053313 | 0.053313 | 0.053313 | 0.0 | 3.78 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.11 Other | | 0.1307 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 435 Dangerous builds = 361 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626078 -452.68248 -452.68248 254.49763 460.80798 29.689745 272.99517 -452.68248 0 1626100 -452.68419 -452.68419 -47.139168 -96.865948 20.714681 -65.266236 -452.68419 0 1626200 -452.68468 -452.68468 -0.60521507 -12.572815 -13.547315 24.304484 -452.68468 0 1626300 -452.68475 -452.68475 -9.1631443 -6.4491607 -6.7456786 -14.294594 -452.68475 0 1626400 -452.6848 -452.6848 -31.554673 -39.130491 -39.689786 -15.84374 -452.6848 0 1626500 -452.68483 -452.68483 10.004889 6.143817 6.6714007 17.199448 -452.68483 0 1626600 -452.68484 -452.68484 1.7950509 3.5311299 3.7053767 -1.851354 -452.68484 0 1626700 -452.68485 -452.68485 -1.5525801 -6.0161326 -6.942536 8.3009282 -452.68485 0 1626800 -452.68488 -452.68488 -0.48101833 0.17403585 -0.31969011 -1.2974007 -452.68488 0 1626900 -452.68488 -452.68488 -2.2133609 -13.509542 -14.034629 20.904088 -452.68488 0 1627000 -452.68489 -452.68489 -0.082517829 -0.053122992 -0.049581264 -0.14484923 -452.68489 0 1627100 -452.68489 -452.68489 0.75979393 0.38283675 0.98674567 0.90979939 -452.68489 0 1627200 -452.68489 -452.68489 -0.071027424 0.015979298 -0.087930747 -0.14113082 -452.68489 0 1627300 -452.68489 -452.68489 -0.0072710615 -0.0014514355 -0.0089008181 -0.011460931 -452.68489 0 1627400 -452.68489 -452.68489 -0.00091900706 -0.0016522415 -0.00057662464 -0.00052815503 -452.68489 0 1627419 -452.68489 -452.68489 5.3328058e-05 8.5303392e-06 0.00013157997 1.9873865e-05 -452.68489 0 Loop time of 1.42349 on 1 procs for 1341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.682479021 -452.684893717 -452.684893717 Force two-norm initial, final = 0.581989 2.36765e-07 Force max component initial, final = 0.490151 1.40014e-07 Final line search alpha, max atom move = 1 1.40014e-07 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92079 | 0.92079 | 0.92079 | 0.0 | 64.69 Neigh | 0.32333 | 0.32333 | 0.32333 | 0.0 | 22.71 Comm | 0.058451 | 0.058451 | 0.058451 | 0.0 | 4.11 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.02 Modify | 0.0014055 | 0.0014055 | 0.0014055 | 0.0 | 0.10 Other | | 0.1192 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 747 Dangerous builds = 593 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627419 -452.68418 -452.68418 30.832219 146.56072 -15.670008 -38.394056 -452.68418 0 1627500 -452.68428 -452.68428 -2.1569764 -8.0446547 -5.1426417 6.7163671 -452.68428 0 1627600 -452.68429 -452.68429 0.79510823 0.61078684 0.22076986 1.553768 -452.68429 0 1627700 -452.68429 -452.68429 -0.94300309 -1.1945358 -1.4271356 -0.20733795 -452.68429 0 1627800 -452.68429 -452.68429 0.45081821 0.19120372 0.66585474 0.49539618 -452.68429 0 1627900 -452.68429 -452.68429 -1.1966429 -1.1208818 -1.1392851 -1.3297619 -452.68429 0 1628000 -452.68429 -452.68429 0.002950989 7.5788969e-05 0.005491429 0.003285749 -452.68429 0 1628100 -452.68429 -452.68429 0.0053162221 -0.0023899764 0.0059205016 0.012418141 -452.68429 0 1628200 -452.68429 -452.68429 6.0900647e-05 6.9649303e-05 -0.00014663329 0.00025968593 -452.68429 0 1628300 -452.68429 -452.68429 7.0795637e-05 -0.00056858301 -0.00021917903 0.0010001489 -452.68429 0 1628400 -452.68429 -452.68429 2.8626696e-05 7.3039095e-05 -9.979935e-06 2.2820929e-05 -452.68429 0 1628500 -452.68429 -452.68429 4.7352225e-05 5.1740799e-05 4.0550733e-05 4.9765142e-05 -452.68429 0 1628600 -452.68429 -452.68429 -2.2268869e-10 1.7150607e-07 -4.6219228e-07 2.9001815e-07 -452.68429 0 1628697 -452.68429 -452.68429 -2.4620973e-09 7.4374662e-09 4.8997838e-09 -1.9723542e-08 -452.68429 0 Loop time of 1.07546 on 1 procs for 1278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.684176842 -452.684291506 -452.684291506 Force two-norm initial, final = 0.165273 2.65611e-11 Force max component initial, final = 0.155919 2.09845e-11 Final line search alpha, max atom move = 1 2.09845e-11 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87373 | 0.87373 | 0.87373 | 0.0 | 81.24 Neigh | 0.054113 | 0.054113 | 0.054113 | 0.0 | 5.03 Comm | 0.036607 | 0.036607 | 0.036607 | 0.0 | 3.40 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0013537 | 0.0013537 | 0.0013537 | 0.0 | 0.13 Other | | 0.1094 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 124 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 : 1628697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628697 -452.68716 -452.68716 -151.0384 -281.30226 -30.461068 -141.35189 -452.68716 0 1628700 -452.6872 -452.6872 129.24002 155.57075 86.821106 145.32819 -452.6872 0 1628800 -452.68732 -452.68732 -8.7226037 -8.7067043 -8.7114054 -8.7497012 -452.68732 0 1628900 -452.68732 -452.68732 -0.032988331 0.27699768 0.034524358 -0.41048704 -452.68732 0 1629000 -452.68732 -452.68732 1.7832473 1.2820553 2.5273135 1.5403731 -452.68732 0 1629100 -452.68732 -452.68732 -0.0087020584 0.022436416 0.024991024 -0.073533615 -452.68732 0 1629143 -452.68732 -452.68732 -0.02383182 -0.011017063 -0.011945232 -0.048533165 -452.68732 0 Loop time of 0.417585 on 1 procs for 446 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 = -452.687164317 -452.687324966 -452.687324966 Force two-norm initial, final = 0.339366 6.50072e-05 Force max component initial, final = 0.299268 5.16286e-05 Final line search alpha, max atom move = 1 5.16286e-05 Iterations, force evaluations = 446 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31999 | 0.31999 | 0.31999 | 0.0 | 76.63 Neigh | 0.040939 | 0.040939 | 0.040939 | 0.0 | 9.80 Comm | 0.014927 | 0.014927 | 0.014927 | 0.0 | 3.57 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.12 Other | | 0.04116 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 84 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 : 1629143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629143 -452.70705 -452.70705 -221.02367 -347.32085 -51.101408 -264.64875 -452.70705 0 1629200 -452.70749 -452.70749 8.2524253 11.601986 13.198513 -0.043222691 -452.70749 0 1629300 -452.70751 -452.70751 -5.4685799 -3.7579802 -19.729633 7.0818739 -452.70751 0 1629400 -452.70751 -452.70751 -0.0060088021 -0.081938692 -0.51496656 0.57887884 -452.70751 0 1629500 -452.70751 -452.70751 -0.051673184 -0.15100686 0.27099697 -0.27500966 -452.70751 0 1629600 -452.70751 -452.70751 -0.11570988 0.13987892 -0.3306706 -0.15633795 -452.70751 0 1629700 -452.70751 -452.70751 -0.023852254 -0.016703788 -0.021519654 -0.03333332 -452.70751 0 1629800 -452.70751 -452.70751 -0.0082818725 -0.010408321 -0.0072687013 -0.0071685954 -452.70751 0 1629900 -452.70751 -452.70751 0.00088362089 0.00057192604 0.0014164174 0.00066251927 -452.70751 0 1630000 -452.70751 -452.70751 -3.5594578e-07 -2.6795624e-05 1.9986456e-05 5.7413312e-06 -452.70751 0 1630100 -452.70751 -452.70751 -4.964958e-08 -3.9297591e-06 8.8833652e-07 2.8924738e-06 -452.70751 0 1630200 -452.70751 -452.70751 -6.9310318e-10 9.0832457e-09 -5.4508496e-09 -5.7117056e-09 -452.70751 0 1630231 -452.70751 -452.70751 -1.3374093e-08 -2.3238788e-08 2.0506934e-08 -3.7390426e-08 -452.70751 0 Loop time of 1.01107 on 1 procs for 1088 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 = -452.70704633 -452.707514614 -452.707514614 Force two-norm initial, final = 0.474652 5.40711e-11 Force max component initial, final = 0.369472 3.97723e-11 Final line search alpha, max atom move = 1 3.97723e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79922 | 0.79922 | 0.79922 | 0.0 | 79.05 Neigh | 0.071517 | 0.071517 | 0.071517 | 0.0 | 7.07 Comm | 0.03381 | 0.03381 | 0.03381 | 0.0 | 3.34 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.11 Other | | 0.1052 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 160 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630231 -452.73646 -452.73646 -137.62183 -62.084165 -66.400788 -284.38053 -452.73646 0 1630300 -452.73694 -452.73694 3.3688883 12.599706 1.4480304 -3.9410716 -452.73694 0 1630400 -452.73695 -452.73695 2.8348775 -1.4319937 6.1988816 3.7377446 -452.73695 0 1630500 -452.73695 -452.73695 -0.54352948 -0.039079527 -1.1699776 -0.42153129 -452.73695 0 1630600 -452.73695 -452.73695 -0.022453351 0.028858127 0.070612179 -0.16683036 -452.73695 0 1630700 -452.73695 -452.73695 -0.051444516 0.085268098 -0.12273232 -0.11686932 -452.73695 0 1630800 -452.73695 -452.73695 0.097829578 0.08909287 0.1014712 0.10292466 -452.73695 0 1630900 -452.73695 -452.73695 0.0036395449 0.0027066125 0.0042121589 0.0039998634 -452.73695 0 1631000 -452.73695 -452.73695 -6.0802172e-05 -6.3611061e-05 -5.5262275e-05 -6.3533179e-05 -452.73695 0 1631100 -452.73695 -452.73695 -1.0687402e-07 -8.6584634e-08 -1.2135685e-07 -1.1268057e-07 -452.73695 0 1631137 -452.73695 -452.73695 -6.7709599e-09 -5.2809412e-09 -2.185744e-08 6.8255012e-09 -452.73695 0 Loop time of 0.827915 on 1 procs for 906 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 = -452.73645683 -452.736954802 -452.736954802 Force two-norm initial, final = 0.329152 3.06367e-11 Force max component initial, final = 0.30248 2.3246e-11 Final line search alpha, max atom move = 1 2.3246e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63858 | 0.63858 | 0.63858 | 0.0 | 77.13 Neigh | 0.077813 | 0.077813 | 0.077813 | 0.0 | 9.40 Comm | 0.02923 | 0.02923 | 0.02923 | 0.0 | 3.53 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.12 Other | | 0.08112 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 188 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631137 -452.77153 -452.77153 -162.08141 -29.318353 -89.719463 -367.20642 -452.77153 0 1631200 -452.77229 -452.77229 -20.823068 -24.951267 -25.765325 -11.752614 -452.77229 0 1631300 -452.77235 -452.77235 -3.196574 -4.3646881 -5.6970366 0.47200257 -452.77235 0 1631400 -452.77235 -452.77235 0.064849344 0.1120353 -0.088389379 0.17090211 -452.77235 0 1631500 -452.77235 -452.77235 -0.14388851 -0.22360691 -0.32501905 0.11696043 -452.77235 0 1631578 -452.77235 -452.77235 -0.025515361 -0.062901971 -0.0094538785 -0.0041902328 -452.77235 0 Loop time of 0.449196 on 1 procs for 441 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 = -452.771529315 -452.772351825 -452.772351825 Force two-norm initial, final = 0.418012 7.05832e-05 Force max component initial, final = 0.390546 6.68892e-05 Final line search alpha, max atom move = 1 6.68892e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30677 | 0.30677 | 0.30677 | 0.0 | 68.29 Neigh | 0.085575 | 0.085575 | 0.085575 | 0.0 | 19.05 Comm | 0.017638 | 0.017638 | 0.017638 | 0.0 | 3.93 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.11 Other | | 0.03865 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 198 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631578 -452.81066 -452.81066 -204.48802 -51.665454 -114.26347 -447.53515 -452.81066 0 1631600 -452.81166 -452.81166 4.0048128 -14.793928 -18.626788 45.435155 -452.81166 0 1631700 -452.81182 -452.81182 1.7970932 2.3808438 2.4973972 0.51303862 -452.81182 0 1631800 -452.81184 -452.81184 0.45430665 0.81993068 -1.6227048 2.1656941 -452.81184 0 1631900 -452.81184 -452.81184 -0.53590016 -0.50506835 -1.3651614 0.26252928 -452.81184 0 1632000 -452.81184 -452.81184 0.026112566 0.15799427 -0.015536975 -0.064119591 -452.81184 0 1632100 -452.81184 -452.81184 0.016728905 0.013969186 0.018751419 0.017466111 -452.81184 0 1632200 -452.81184 -452.81184 -0.00031962728 -0.00093374302 -0.00055844333 0.00053330451 -452.81184 0 1632300 -452.81184 -452.81184 0.0022167143 0.0028755542 0.0021568844 0.0016177044 -452.81184 0 1632342 -452.81184 -452.81184 8.5146279e-06 -1.0251059e-07 4.9084846e-06 2.073791e-05 -452.81184 0 Loop time of 0.713995 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.810661373 -452.811836594 -452.811836594 Force two-norm initial, final = 0.512301 7.41922e-08 Force max component initial, final = 0.475933 2.20566e-08 Final line search alpha, max atom move = 1 2.20566e-08 Iterations, force evaluations = 764 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53234 | 0.53234 | 0.53234 | 0.0 | 74.56 Neigh | 0.087326 | 0.087326 | 0.087326 | 0.0 | 12.23 Comm | 0.025947 | 0.025947 | 0.025947 | 0.0 | 3.63 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.11 Other | | 0.06742 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 200 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632342 -452.85965 -452.85965 -470.66895 -537.57228 -244.97343 -629.46116 -452.85965 0 1632400 -452.86183 -452.86183 -11.13411 -10.763554 -9.9305697 -12.708206 -452.86183 0 1632500 -452.8619 -452.8619 15.331249 1.3615797 8.307972 36.324195 -452.8619 0 1632600 -452.86193 -452.86193 -13.338535 -7.9585581 -4.0690635 -27.987984 -452.86193 0 1632700 -452.86193 -452.86193 -0.54073902 -0.70260296 -0.9223558 0.0027417164 -452.86193 0 1632800 -452.86194 -452.86194 0.28022311 -3.223288 0.4095141 3.6544432 -452.86194 0 1632900 -452.86194 -452.86194 5.3678156 -3.6586473 19.268043 0.49405077 -452.86194 0 1633000 -452.86194 -452.86194 -0.25773169 -0.14634541 -0.10239788 -0.52445178 -452.86194 0 1633100 -452.86194 -452.86194 0.15388248 0.044244 0.21397333 0.20343012 -452.86194 0 1633200 -452.86194 -452.86194 0.074876148 0.11357204 0.035076834 0.075979572 -452.86194 0 1633300 -452.86194 -452.86194 -0.0041152645 0.040071791 -0.023673219 -0.028744365 -452.86194 0 1633400 -452.86194 -452.86194 0.053141941 0.074690143 0.11348858 -0.0287529 -452.86194 0 1633500 -452.86194 -452.86194 0.00029565227 0.00030938618 0.00028767213 0.00028989849 -452.86194 0 1633600 -452.86194 -452.86194 -1.0879325e-06 -5.2410082e-07 3.1554434e-07 -3.0552411e-06 -452.86194 0 1633654 -452.86194 -452.86194 -1.0820025e-06 -9.1429518e-07 -9.6371735e-07 -1.367995e-06 -452.86194 0 Loop time of 1.25794 on 1 procs for 1312 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 = -452.859645556 -452.861939838 -452.861939838 Force two-norm initial, final = 0.939608 2.02972e-09 Force max component initial, final = 0.669334 1.45442e-09 Final line search alpha, max atom move = 1 1.45442e-09 Iterations, force evaluations = 1312 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9345 | 0.9345 | 0.9345 | 0.0 | 74.29 Neigh | 0.15618 | 0.15618 | 0.15618 | 0.0 | 12.42 Comm | 0.044535 | 0.044535 | 0.044535 | 0.0 | 3.54 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 0.11 Other | | 0.1211 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 307 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633654 -452.91704 -452.91704 -552.56599 -304.97107 -141.40064 -1211.3263 -452.91704 0 1633700 -452.92366 -452.92366 -1.7544207 27.882568 22.060047 -55.205877 -452.92366 0 1633800 -452.92466 -452.92466 -24.400886 -18.406077 -31.011082 -23.7855 -452.92466 0 1633900 -452.92469 -452.92469 -8.2088826 -7.1236047 -6.7994385 -10.703605 -452.92469 0 1634000 -452.92472 -452.92472 11.238529 14.494406 17.420436 1.8007447 -452.92472 0 1634100 -452.92472 -452.92472 -0.96848441 0.8028911 1.3691165 -5.0774609 -452.92472 0 1634200 -452.92472 -452.92472 -0.60895028 -0.2110466 0.086857587 -1.7026618 -452.92472 0 1634300 -452.92473 -452.92473 1.7495471 3.5242116 0.96213831 0.76229124 -452.92473 0 1634400 -452.92473 -452.92473 2.3289701 1.9898074 2.3115199 2.6855831 -452.92473 0 1634500 -452.92473 -452.92473 0.0030685392 -0.003847339 0.0089647597 0.004088197 -452.92473 0 1634600 -452.92473 -452.92473 0.019470616 -0.00047488624 0.03153738 0.027349355 -452.92473 0 1634616 -452.92473 -452.92473 0.0094311834 -0.0081381188 0.020483583 0.015948086 -452.92473 0 Loop time of 0.970925 on 1 procs for 962 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.917043014 -452.924728616 -452.924728616 Force two-norm initial, final = 1.35639 2.91078e-05 Force max component initial, final = 1.28779 2.17581e-05 Final line search alpha, max atom move = 1 2.17581e-05 Iterations, force evaluations = 962 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66244 | 0.66244 | 0.66244 | 0.0 | 68.23 Neigh | 0.18638 | 0.18638 | 0.18638 | 0.0 | 19.20 Comm | 0.037427 | 0.037427 | 0.037427 | 0.0 | 3.85 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.10 Other | | 0.08353 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 421 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634616 -452.99802 -452.99802 -296.17939 -17.142881 -60.018019 -811.37728 -452.99802 0 1634700 -453.00106 -453.00106 -21.294728 -24.829547 -23.171368 -15.88327 -453.00106 0 1634800 -453.00122 -453.00122 -2.2993008 -14.048623 6.9145428 0.23617751 -453.00122 0 1634900 -453.00125 -453.00125 0.33456339 -0.035127989 0.4244968 0.61432138 -453.00125 0 1635000 -453.00125 -453.00125 -0.038046948 0.031883483 0.090097898 -0.23612222 -453.00125 0 1635100 -453.00125 -453.00125 -0.14725086 -0.2302672 -0.15118492 -0.060300454 -453.00125 0 1635200 -453.00125 -453.00125 0.015637579 0.025304598 0.0080358226 0.013572317 -453.00125 0 1635300 -453.00125 -453.00125 0.0022339021 0.0037408104 0.00067847008 0.0022824257 -453.00125 0 1635400 -453.00125 -453.00125 -8.107373e-06 8.7002086e-05 6.5270655e-05 -0.00017659486 -453.00125 0 1635500 -453.00125 -453.00125 -8.8205736e-07 1.535433e-06 -2.2387896e-06 -1.9428155e-06 -453.00125 0 1635513 -453.00125 -453.00125 6.3176876e-08 -2.0756991e-06 -4.3947401e-06 6.6599698e-06 -453.00125 0 Loop time of 0.870512 on 1 procs for 897 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 = -452.99801679 -453.001247231 -453.001247231 Force two-norm initial, final = 0.88515 9.66445e-09 Force max component initial, final = 0.862225 7.0797e-09 Final line search alpha, max atom move = 1 7.0797e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63389 | 0.63389 | 0.63389 | 0.0 | 72.82 Neigh | 0.12351 | 0.12351 | 0.12351 | 0.0 | 14.19 Comm | 0.031972 | 0.031972 | 0.031972 | 0.0 | 3.67 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.11 Other | | 0.08004 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 274 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635513 -453.07467 -453.07467 -29.703241 230.82035 94.566171 -414.49624 -453.07467 0 1635600 -453.07594 -453.07594 5.1889618 12.648331 13.805015 -10.886461 -453.07594 0 1635700 -453.07598 -453.07598 0.74256419 -2.1982332 -3.4944328 7.9203586 -453.07598 0 1635800 -453.07599 -453.07599 -2.7088732 3.0170778 -0.52005431 -10.623643 -453.07599 0 1635900 -453.07599 -453.07599 1.7412007 2.0343219 1.9107654 1.2785148 -453.07599 0 1636000 -453.07599 -453.07599 0.022897489 -1.0379027 -0.44267966 1.5492748 -453.07599 0 1636100 -453.07599 -453.07599 -0.016811154 -0.04073508 -0.020809146 0.011110765 -453.07599 0 1636200 -453.07599 -453.07599 0.061326844 0.072114182 0.049403565 0.062462785 -453.07599 0 1636300 -453.07599 -453.07599 3.9577653e-05 0.00014458674 -8.9402036e-05 6.354826e-05 -453.07599 0 1636332 -453.07599 -453.07599 5.0016808e-06 -7.8702863e-06 1.5404284e-05 7.4710445e-06 -453.07599 0 Loop time of 0.842362 on 1 procs for 819 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 = -453.074668663 -453.07599194 -453.07599194 Force two-norm initial, final = 0.530798 7.57265e-08 Force max component initial, final = 0.440388 2.12565e-08 Final line search alpha, max atom move = 1 2.12565e-08 Iterations, force evaluations = 819 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60093 | 0.60093 | 0.60093 | 0.0 | 71.34 Neigh | 0.13218 | 0.13218 | 0.13218 | 0.0 | 15.69 Comm | 0.031408 | 0.031408 | 0.031408 | 0.0 | 3.73 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.11 Other | | 0.07675 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 316 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636332 -453.14448 -453.14448 54.398886 255.38172 32.381395 -124.56646 -453.14448 0 1636400 -453.1451 -453.1451 0.79082688 -5.717984 -1.5839248 9.6743893 -453.1451 0 1636500 -453.14511 -453.14511 15.552551 16.031191 15.976032 14.65043 -453.14511 0 1636600 -453.14511 -453.14511 0.71515933 0.21125653 1.7177804 0.21644102 -453.14511 0 1636700 -453.14511 -453.14511 -0.78824369 -0.68499426 -0.86749306 -0.81224377 -453.14511 0 1636800 -453.14512 -453.14512 -0.0073715399 0.070011695 -0.054361657 -0.037764658 -453.14512 0 1636900 -453.14512 -453.14512 0.0077015958 -0.0094897247 0.017854572 0.01473994 -453.14512 0 1637000 -453.14512 -453.14512 3.605923e-05 3.6437259e-05 5.875714e-05 1.2983292e-05 -453.14512 0 1637100 -453.14512 -453.14512 2.3509101e-06 2.2210699e-06 2.119477e-06 2.7121833e-06 -453.14512 0 1637200 -453.14512 -453.14512 -4.5994883e-07 -3.2158226e-07 -4.1732632e-07 -6.409379e-07 -453.14512 0 1637300 -453.14512 -453.14512 -5.875196e-08 8.4602623e-09 -1.2743737e-07 -5.7278775e-08 -453.14512 0 1637385 -453.14512 -453.14512 -3.2800193e-09 -5.9151807e-09 2.6851058e-09 -6.6099831e-09 -453.14512 0 Loop time of 0.951374 on 1 procs for 1053 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 = -453.144478338 -453.145116617 -453.145116617 Force two-norm initial, final = 0.321322 1.03844e-11 Force max component initial, final = 0.271321 7.02376e-12 Final line search alpha, max atom move = 1 7.02376e-12 Iterations, force evaluations = 1053 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73775 | 0.73775 | 0.73775 | 0.0 | 77.55 Neigh | 0.086691 | 0.086691 | 0.086691 | 0.0 | 9.11 Comm | 0.033388 | 0.033388 | 0.033388 | 0.0 | 3.51 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.11 Other | | 0.09228 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 192 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637385 -453.19866 -453.19866 246.85597 323.62782 -38.684106 455.62421 -453.19866 0 1637400 -453.19922 -453.19922 146.4505 54.111657 238.99468 146.24515 -453.19922 0 1637500 -453.19948 -453.19948 -15.155987 -11.138708 -13.315036 -21.014217 -453.19948 0 1637600 -453.1995 -453.1995 9.4224216 10.815947 11.750146 5.7011716 -453.1995 0 1637700 -453.1995 -453.1995 -16.029978 -18.808144 -20.155144 -9.1266453 -453.1995 0 1637800 -453.19951 -453.19951 0.024750374 0.28199709 0.4367212 -0.64446717 -453.19951 0 1637900 -453.19951 -453.19951 0.00034487183 -0.17659297 -0.25152547 0.42915306 -453.19951 0 1637999 -453.19951 -453.19951 0.030438968 0.024684134 0.024368059 0.042264712 -453.19951 0 Loop time of 0.646316 on 1 procs for 614 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 = -453.198657689 -453.199514771 -453.199514771 Force two-norm initial, final = 0.601064 6.68755e-05 Force max component initial, final = 0.484063 4.48989e-05 Final line search alpha, max atom move = 1 4.48989e-05 Iterations, force evaluations = 614 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43681 | 0.43681 | 0.43681 | 0.0 | 67.58 Neigh | 0.13036 | 0.13036 | 0.13036 | 0.0 | 20.17 Comm | 0.024909 | 0.024909 | 0.024909 | 0.0 | 3.85 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.10 Other | | 0.05348 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 304 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637999 -453.23342 -453.23342 -99.147162 -2.5667766 -18.923273 -275.95144 -453.23342 0 1638000 -453.23343 -453.23343 122.99996 178.77826 163.90118 26.320437 -453.23343 0 1638100 -453.23392 -453.23392 -9.0905564 -11.377352 -12.188513 -3.7058038 -453.23392 0 1638200 -453.23395 -453.23395 -4.5512933 -5.7847461 -5.5694006 -2.299733 -453.23395 0 1638300 -453.23395 -453.23395 6.7797762 -0.15390862 14.27429 6.218947 -453.23395 0 1638400 -453.23395 -453.23395 -2.7228695 -3.5657713 -3.7531896 -0.84964756 -453.23395 0 1638500 -453.23396 -453.23396 -0.11497967 0.12501276 0.17285977 -0.64281154 -453.23396 0 1638600 -453.23396 -453.23396 0.81742338 1.1794078 0.45811892 0.81474339 -453.23396 0 1638700 -453.23396 -453.23396 -0.79381039 -1.5604795 -2.1107593 1.2898076 -453.23396 0 1638800 -453.23396 -453.23396 -0.5677836 1.1150018 -0.17561205 -2.6427405 -453.23396 0 1638900 -453.23396 -453.23396 0.65888466 1.138578 0.76005921 0.078016785 -453.23396 0 1639000 -453.23396 -453.23396 0.012483211 -0.020331332 0.031608637 0.026172328 -453.23396 0 1639026 -453.23396 -453.23396 0.0010761168 0.00078394667 -0.0013077763 0.0037521801 -453.23396 0 Loop time of 1.07078 on 1 procs for 1027 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 = -453.233417045 -453.233962621 -453.233962621 Force two-norm initial, final = 0.302323 5.55851e-06 Force max component initial, final = 0.293206 3.98732e-06 Final line search alpha, max atom move = 1 3.98732e-06 Iterations, force evaluations = 1027 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77313 | 0.77313 | 0.77313 | 0.0 | 72.20 Neigh | 0.15583 | 0.15583 | 0.15583 | 0.0 | 14.55 Comm | 0.038794 | 0.038794 | 0.038794 | 0.0 | 3.62 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.11 Other | | 0.1017 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 348 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639026 -453.2395 -453.2395 86.862649 17.97711 73.855032 168.75581 -453.2395 0 1639100 -453.23956 -453.23956 0.28466853 -1.5315792 -1.8587629 4.2443478 -453.23956 0 1639200 -453.23956 -453.23956 -3.2352 -3.8244936 -3.4429989 -2.4381076 -453.23956 0 1639300 -453.23956 -453.23956 -0.59956077 -0.081111781 -0.61918249 -1.098388 -453.23956 0 1639400 -453.23956 -453.23956 0.0038539296 -0.21430791 0.35637032 -0.13050063 -453.23956 0 1639462 -453.23956 -453.23956 0.019239312 0.044738959 0.021407556 -0.0084285791 -453.23956 0 Loop time of 0.413487 on 1 procs for 436 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 = -453.239498934 -453.239564464 -453.239564464 Force two-norm initial, final = 0.200178 8.69846e-05 Force max component initial, final = 0.179297 4.75355e-05 Final line search alpha, max atom move = 1 4.75355e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30609 | 0.30609 | 0.30609 | 0.0 | 74.03 Neigh | 0.054307 | 0.054307 | 0.054307 | 0.0 | 13.13 Comm | 0.014857 | 0.014857 | 0.014857 | 0.0 | 3.59 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.11 Other | | 0.03771 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 116 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639462 -453.21532 -453.21532 -40.523544 -90.177319 41.803489 -73.196803 -453.21532 0 1639500 -453.2154 -453.2154 -11.831339 -11.831838 -11.699636 -11.962544 -453.2154 0 1639600 -453.2154 -453.2154 3.475753 2.486651 -0.68417649 8.6247846 -453.2154 0 1639700 -453.2154 -453.2154 -2.6345153 -2.5323007 -0.47993913 -4.891306 -453.2154 0 1639800 -453.2154 -453.2154 -1.0022451 -1.8645948 0.53006381 -1.6722044 -453.2154 0 1639900 -453.2154 -453.2154 -0.59534003 -0.21648442 -0.44786925 -1.1216664 -453.2154 0 1640000 -453.2154 -453.2154 0.00060863134 0.005417379 -0.0035910491 -4.3585459e-07 -453.2154 0 1640100 -453.2154 -453.2154 0.00083803732 0.00031077247 0.0012280425 0.00097529701 -453.2154 0 1640179 -453.2154 -453.2154 1.293205e-05 1.3271381e-05 1.2419531e-05 1.3105238e-05 -453.2154 0 Loop time of 0.630886 on 1 procs for 717 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 = -453.215322738 -453.215403131 -453.215403131 Force two-norm initial, final = 0.136567 3.58909e-08 Force max component initial, final = 0.0958114 1.41012e-08 Final line search alpha, max atom move = 1 1.41012e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51164 | 0.51164 | 0.51164 | 0.0 | 81.10 Neigh | 0.032897 | 0.032897 | 0.032897 | 0.0 | 5.21 Comm | 0.021255 | 0.021255 | 0.021255 | 0.0 | 3.37 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.13 Other | | 0.06416 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640179 -453.17447 -453.17447 -243.58233 -382.02893 -224.33098 -124.38707 -453.17447 0 1640200 -453.17465 -453.17465 -46.366381 -49.869874 -39.159685 -50.069583 -453.17465 0 1640300 -453.17474 -453.17474 -0.71049682 3.5724979 1.54431 -7.2482983 -453.17474 0 1640400 -453.17476 -453.17476 -13.11043 -12.962226 -14.404062 -11.965001 -453.17476 0 1640500 -453.17477 -453.17477 -1.4050116 -1.5807041 -1.6578108 -0.97651989 -453.17477 0 1640600 -453.17478 -453.17478 0.29487166 -0.0089154506 -0.15659573 1.0501262 -453.17478 0 1640700 -453.17478 -453.17478 1.4482364 1.3639578 1.7512502 1.229501 -453.17478 0 1640800 -453.17478 -453.17478 -0.03990461 -0.016510137 -0.13664068 0.033436992 -453.17478 0 1640892 -453.17478 -453.17478 -0.079686207 -0.096354659 -0.041972215 -0.10073175 -453.17478 0 Loop time of 0.693989 on 1 procs for 713 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 = -453.174467509 -453.174780337 -453.174780337 Force two-norm initial, final = 0.491054 0.00015837 Force max component initial, final = 0.40589 0.000107002 Final line search alpha, max atom move = 1 0.000107002 Iterations, force evaluations = 713 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48867 | 0.48867 | 0.48867 | 0.0 | 70.41 Neigh | 0.11697 | 0.11697 | 0.11697 | 0.0 | 16.85 Comm | 0.026308 | 0.026308 | 0.026308 | 0.0 | 3.79 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.11 Other | | 0.06114 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 267 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640892 -453.12187 -453.12187 -64.620783 -196.43333 78.795038 -76.224051 -453.12187 0 1640900 -453.12229 -453.12229 6.6418851 -5.7929042 -21.733942 47.452502 -453.12229 0 1641000 -453.12239 -453.12239 8.3558993 10.228383 11.123651 3.7156639 -453.12239 0 1641100 -453.1224 -453.1224 -3.247881 -3.4854899 -3.9011251 -2.3570282 -453.1224 0 1641200 -453.12241 -453.12241 3.0695916 6.2061542 6.3037412 -3.3011208 -453.12241 0 1641300 -453.12242 -453.12242 0.14236434 -1.7776241 0.62491906 1.5797981 -453.12242 0 1641400 -453.12242 -453.12242 -0.010962759 0.50123303 -1.3255731 0.79145179 -453.12242 0 1641500 -453.12242 -453.12242 -0.034977734 -0.021055917 -0.062274699 -0.021602586 -453.12242 0 1641600 -453.12242 -453.12242 -4.5764601e-06 0.00038504696 2.9509142e-05 -0.00042828549 -453.12242 0 1641651 -453.12242 -453.12242 -1.8374756e-08 -3.0364348e-06 -5.8646994e-06 8.8460099e-06 -453.12242 0 Loop time of 0.784005 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.121867233 -453.122418439 -453.122418439 Force two-norm initial, final = 0.259678 2.82947e-08 Force max component initial, final = 0.208681 9.39755e-09 Final line search alpha, max atom move = 1 9.39755e-09 Iterations, force evaluations = 759 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55703 | 0.55703 | 0.55703 | 0.0 | 71.05 Neigh | 0.12636 | 0.12636 | 0.12636 | 0.0 | 16.12 Comm | 0.029393 | 0.029393 | 0.029393 | 0.0 | 3.75 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.10 Other | | 0.07027 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 288 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641651 -453.05862 -453.05862 70.702998 -84.774417 37.171064 259.71235 -453.05862 0 1641700 -453.05962 -453.05962 -2.103722 -0.78604491 27.766295 -33.291417 -453.05962 0 1641800 -453.05966 -453.05966 -11.270952 -11.85651 -16.584501 -5.3718468 -453.05966 0 1641900 -453.05966 -453.05966 0.53752332 -1.2726168 -1.6913841 4.5765708 -453.05966 0 1642000 -453.05967 -453.05967 -0.35803011 0.038637454 -1.1453606 0.032632821 -453.05967 0 1642100 -453.05967 -453.05967 5.9988986 5.2562823 -1.7628967 14.50331 -453.05967 0 1642200 -453.05967 -453.05967 0.017355101 0.096174676 0.02821466 -0.072324032 -453.05967 0 1642300 -453.05967 -453.05967 -0.035892883 0.013417452 -0.076664179 -0.044431921 -453.05967 0 1642349 -453.05967 -453.05967 0.021396794 -0.01018359 0.050759637 0.023614335 -453.05967 0 Loop time of 0.652233 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.058620753 -453.059666723 -453.059666723 Force two-norm initial, final = 0.323745 6.93086e-05 Force max component initial, final = 0.275896 5.39241e-05 Final line search alpha, max atom move = 1 5.39241e-05 Iterations, force evaluations = 698 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49507 | 0.49507 | 0.49507 | 0.0 | 75.90 Neigh | 0.071333 | 0.071333 | 0.071333 | 0.0 | 10.94 Comm | 0.023171 | 0.023171 | 0.023171 | 0.0 | 3.55 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.11 Other | | 0.06178 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 171 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 : 1642349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642349 -452.99023 -452.99023 130.92784 -21.119824 0.88248658 413.02086 -452.99023 0 1642400 -452.99166 -452.99166 8.118673 10.430215 9.9106774 4.0151265 -452.99166 0 1642500 -452.9917 -452.9917 7.3989169 3.3389708 -0.67973877 19.537519 -452.9917 0 1642600 -452.9917 -452.9917 0.57113117 0.70510237 -1.1128592 2.1211503 -452.9917 0 1642700 -452.9917 -452.9917 0.36479867 0.47128091 0.08242515 0.54068994 -452.9917 0 1642800 -452.9917 -452.9917 -0.21877958 -0.21986291 -0.12342419 -0.31305164 -452.9917 0 1642900 -452.9917 -452.9917 -0.02110835 -0.01075238 -0.011690313 -0.040882357 -452.9917 0 1642970 -452.9917 -452.9917 -0.0020192623 0.0073185019 -0.0022978328 -0.011078456 -452.9917 0 Loop time of 0.609876 on 1 procs for 621 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 = -452.990225713 -452.991703126 -452.991703126 Force two-norm initial, final = 0.466601 1.44495e-05 Force max component initial, final = 0.438784 1.17675e-05 Final line search alpha, max atom move = 1 1.17675e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45591 | 0.45591 | 0.45591 | 0.0 | 74.76 Neigh | 0.072742 | 0.072742 | 0.072742 | 0.0 | 11.93 Comm | 0.021933 | 0.021933 | 0.021933 | 0.0 | 3.60 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.12 Other | | 0.05847 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 166 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642970 -452.92251 -452.92251 218.17168 92.46886 47.0667 514.97948 -452.92251 0 1643000 -452.92422 -452.92422 12.026289 -6.0150713 30.185101 11.908836 -452.92422 0 1643100 -452.92437 -452.92437 0.28303143 -0.11833018 -0.32583423 1.2932587 -452.92437 0 1643200 -452.92438 -452.92438 1.8163972 2.9135316 4.4446709 -1.9090109 -452.92438 0 1643300 -452.92438 -452.92438 -0.33706194 -0.43651508 -0.50413561 -0.070535149 -452.92438 0 1643400 -452.92438 -452.92438 -0.037140101 0.0044859202 -0.22272385 0.10681762 -452.92438 0 1643500 -452.92438 -452.92438 -0.0079795502 -0.0041475629 -0.020665686 0.00087459807 -452.92438 0 1643600 -452.92438 -452.92438 -0.0089221481 -0.0043006392 -0.0096468883 -0.012818917 -452.92438 0 1643700 -452.92438 -452.92438 -0.0009602197 -0.0011497794 0.00036061467 -0.0020914943 -452.92438 0 1643800 -452.92438 -452.92438 -0.0013015658 -0.00074142251 -0.0014929848 -0.0016702903 -452.92438 0 1643885 -452.92438 -452.92438 -1.3046645e-06 2.552554e-06 -4.2320423e-06 -2.2345052e-06 -452.92438 0 Loop time of 0.786998 on 1 procs for 915 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 = -452.92251241 -452.924378529 -452.924378529 Force two-norm initial, final = 0.583705 9.67766e-09 Force max component initial, final = 0.547152 4.49747e-09 Final line search alpha, max atom move = 1 4.49747e-09 Iterations, force evaluations = 915 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62977 | 0.62977 | 0.62977 | 0.0 | 80.02 Neigh | 0.051503 | 0.051503 | 0.051503 | 0.0 | 6.54 Comm | 0.026644 | 0.026644 | 0.026644 | 0.0 | 3.39 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.11 Other | | 0.07801 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 126 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643885 -452.86534 -452.86534 446.8267 539.49743 145.05453 655.92814 -452.86534 0 1643900 -452.86722 -452.86722 -119.15465 -118.33837 -144.07483 -95.050754 -452.86722 0 1644000 -452.86778 -452.86778 11.455019 14.490478 7.9608758 11.913703 -452.86778 0 1644100 -452.86784 -452.86784 0.49748306 1.8735009 1.3894179 -1.7704696 -452.86784 0 1644200 -452.86784 -452.86784 -2.4613124 -2.5137916 -2.1237393 -2.7464062 -452.86784 0 1644300 -452.86784 -452.86784 -0.036676424 0.018108802 -0.43761157 0.30947349 -452.86784 0 1644400 -452.86784 -452.86784 -0.042392426 -0.055749199 -0.032757274 -0.038670806 -452.86784 0 1644500 -452.86784 -452.86784 -0.0060841405 -0.0051473876 -0.0048250318 -0.0082800022 -452.86784 0 1644600 -452.86784 -452.86784 -0.0012664742 -0.0014795231 -0.00097464794 -0.0013452517 -452.86784 0 1644700 -452.86784 -452.86784 1.2369087e-06 1.3599297e-06 1.1845262e-06 1.1662702e-06 -452.86784 0 1644800 -452.86784 -452.86784 4.6099844e-08 -4.7393409e-08 4.9104323e-10 1.852019e-07 -452.86784 0 1644889 -452.86784 -452.86784 -1.8985105e-08 -7.2231163e-09 -2.4806601e-08 -2.4925597e-08 -452.86784 0 Loop time of 0.930814 on 1 procs for 1004 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 = -452.865340176 -452.867844176 -452.867844176 Force two-norm initial, final = 0.937421 3.88695e-11 Force max component initial, final = 0.697006 2.64862e-11 Final line search alpha, max atom move = 1 2.64862e-11 Iterations, force evaluations = 1004 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70943 | 0.70943 | 0.70943 | 0.0 | 76.22 Neigh | 0.098578 | 0.098578 | 0.098578 | 0.0 | 10.59 Comm | 0.033058 | 0.033058 | 0.033058 | 0.0 | 3.55 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.12 Other | | 0.08846 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 250 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644889 -452.82124 -452.82124 198.33323 69.951324 43.990077 481.0583 -452.82124 0 1644900 -452.82217 -452.82217 -67.290957 -12.3684 3.5088042 -193.01327 -452.82217 0 1645000 -452.82252 -452.82252 -12.299999 -16.117041 -16.605297 -4.1776581 -452.82252 0 1645100 -452.82254 -452.82254 3.9418306 5.4966114 5.7406463 0.58823399 -452.82254 0 1645200 -452.82254 -452.82254 -0.14186061 0.013220501 -0.12265284 -0.3161495 -452.82254 0 1645300 -452.82254 -452.82254 -2.1018739 -3.0984426 -1.5975405 -1.6096387 -452.82254 0 1645400 -452.82254 -452.82254 0.0033405566 0.0042985202 0.0082828574 -0.0025597077 -452.82254 0 1645500 -452.82254 -452.82254 0.0049857566 0.0026346755 0.0071092007 0.0052133935 -452.82254 0 1645600 -452.82254 -452.82254 -2.9046678e-08 -7.8621619e-05 -7.8759941e-05 0.00015729442 -452.82254 0 1645700 -452.82254 -452.82254 9.6055057e-07 1.6505611e-07 9.7332719e-07 1.7432684e-06 -452.82254 0 1645800 -452.82254 -452.82254 -5.8533759e-09 -1.6779556e-08 -9.2587517e-09 8.4781799e-09 -452.82254 0 1645843 -452.82254 -452.82254 -5.1819143e-08 -8.6606636e-08 -6.6031385e-08 -2.8194089e-09 -452.82254 0 Loop time of 0.899382 on 1 procs for 954 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 = -452.821244969 -452.822542012 -452.822542012 Force two-norm initial, final = 0.535715 1.16202e-10 Force max component initial, final = 0.511303 9.20696e-11 Final line search alpha, max atom move = 1 9.20696e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67411 | 0.67411 | 0.67411 | 0.0 | 74.95 Neigh | 0.10791 | 0.10791 | 0.10791 | 0.0 | 12.00 Comm | 0.032178 | 0.032178 | 0.032178 | 0.0 | 3.58 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.11 Other | | 0.084 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 250 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645843 -452.78201 -452.78201 178.41442 48.509655 39.835185 446.89841 -452.78201 0 1645900 -452.78296 -452.78296 18.587559 2.1936348 -15.309439 68.878481 -452.78296 0 1646000 -452.78301 -452.78301 -2.1457132 -2.8199962 3.4630499 -7.0801932 -452.78301 0 1646100 -452.78301 -452.78301 -1.440408 -0.62807821 -0.50735934 -3.1857864 -452.78301 0 1646200 -452.78301 -452.78301 -0.68957474 -0.53410346 -0.8620945 -0.67252624 -452.78301 0 1646300 -452.78301 -452.78301 0.14444161 0.042985423 0.19019125 0.20014815 -452.78301 0 1646400 -452.78301 -452.78301 -0.11641053 0.14008111 -0.28377568 -0.20553702 -452.78301 0 1646500 -452.78301 -452.78301 0.0032943619 -0.0009724987 0.0037015239 0.0071540604 -452.78301 0 1646554 -452.78301 -452.78301 -0.00035020335 -0.0041735546 -0.0025626294 0.005685574 -452.78301 0 Loop time of 0.70436 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.782011015 -452.783012312 -452.783012312 Force two-norm initial, final = 0.492003 9.4212e-06 Force max component initial, final = 0.475058 6.04295e-06 Final line search alpha, max atom move = 1 6.04295e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51405 | 0.51405 | 0.51405 | 0.0 | 72.98 Neigh | 0.097238 | 0.097238 | 0.097238 | 0.0 | 13.81 Comm | 0.026155 | 0.026155 | 0.026155 | 0.0 | 3.71 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.11 Other | | 0.06598 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 214 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646554 -452.75181 -452.75181 256.56601 201.15581 62.567295 505.97493 -452.75181 0 1646600 -452.75285 -452.75285 0.088913427 1.7483137 -2.48253 1.0009566 -452.75285 0 1646700 -452.753 -452.753 -3.4463994 6.8614621 -8.5924784 -8.608182 -452.753 0 1646800 -452.75303 -452.75303 0.58314838 1.0660122 1.8823906 -1.1989577 -452.75303 0 1646900 -452.75304 -452.75304 1.6983613 3.2440456 -1.3859433 3.2369816 -452.75304 0 1647000 -452.75305 -452.75305 -0.34373372 -1.2589919 -1.4978303 1.7256209 -452.75305 0 1647100 -452.75305 -452.75305 0.26596888 0.22289876 0.25891871 0.31608918 -452.75305 0 1647200 -452.75305 -452.75305 -0.046192072 -0.088341415 0.033714584 -0.083949386 -452.75305 0 1647298 -452.75305 -452.75305 0.00015636855 -0.00085158405 0.0035196148 -0.0021989251 -452.75305 0 Loop time of 0.71626 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 = -452.751805644 -452.753051214 -452.753051214 Force two-norm initial, final = 0.591556 1.25627e-05 Force max component initial, final = 0.537924 3.7432e-06 Final line search alpha, max atom move = 1 3.7432e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50472 | 0.50472 | 0.50472 | 0.0 | 70.47 Neigh | 0.12028 | 0.12028 | 0.12028 | 0.0 | 16.79 Comm | 0.02723 | 0.02723 | 0.02723 | 0.0 | 3.80 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.11 Other | | 0.0631 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 280 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647298 -452.7419 -452.7419 545.39913 697.15171 121.9543 817.09138 -452.7419 0 1647300 -452.74212 -452.74212 -132.48821 -89.847599 -115.29887 -192.31817 -452.74212 0 1647400 -452.74418 -452.74418 -25.866309 -39.957057 -15.77136 -21.87051 -452.74418 0 1647500 -452.74423 -452.74423 -3.7776227 -5.4008233 -5.1197332 -0.81231157 -452.74423 0 1647600 -452.74425 -452.74425 5.3037799 19.776345 18.04764 -21.912646 -452.74425 0 1647700 -452.74425 -452.74425 -22.558585 -9.0832852 1.1627479 -59.755218 -452.74425 0 1647800 -452.74426 -452.74426 9.0181923 8.8518944 9.2547891 8.9478933 -452.74426 0 1647900 -452.74426 -452.74426 1.1520228 0.1189313 0.18662468 3.1505123 -452.74426 0 1648000 -452.74426 -452.74426 0.37577541 0.37748145 0.2091346 0.54071017 -452.74426 0 1648100 -452.74426 -452.74426 0.021354083 -0.013481584 0.020565032 0.056978802 -452.74426 0 1648200 -452.74426 -452.74426 0.017046145 0.011577766 0.036252293 0.0033083765 -452.74426 0 1648287 -452.74426 -452.74426 -0.0037049646 0.0082863653 -0.017022283 -0.0023789766 -452.74426 0 Loop time of 1.01324 on 1 procs for 989 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 = -452.741899025 -452.744261566 -452.744261566 Force two-norm initial, final = 1.15739 2.76261e-05 Force max component initial, final = 0.868858 1.81113e-05 Final line search alpha, max atom move = 1 1.81113e-05 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69523 | 0.69523 | 0.69523 | 0.0 | 68.61 Neigh | 0.18976 | 0.18976 | 0.18976 | 0.0 | 18.73 Comm | 0.039066 | 0.039066 | 0.039066 | 0.0 | 3.86 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.10 Other | | 0.08794 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 428 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648287 -452.74284 -452.74284 125.25097 80.416852 34.621513 260.71454 -452.74284 0 1648300 -452.7432 -452.7432 -64.363468 -99.677713 51.506022 -144.91871 -452.7432 0 1648400 -452.74344 -452.74344 -9.976681 -32.449692 -11.62079 14.140439 -452.74344 0 1648500 -452.74354 -452.74354 31.081261 27.209301 26.224897 39.809585 -452.74354 0 1648600 -452.74358 -452.74358 -10.497023 -12.914182 -10.776268 -7.8006194 -452.74358 0 1648700 -452.74362 -452.74362 -42.57593 -42.899879 -51.834575 -32.993335 -452.74362 0 1648800 -452.74363 -452.74363 0.41540688 0.021270314 -0.065126502 1.2900768 -452.74363 0 1648900 -452.74363 -452.74363 0.032658294 -0.010463508 0.080034685 0.028403706 -452.74363 0 1649000 -452.74363 -452.74363 -0.26812847 -0.17206255 -0.38521741 -0.24710545 -452.74363 0 1649100 -452.74363 -452.74363 -0.053708499 -0.081513778 -0.022851162 -0.056760558 -452.74363 0 1649200 -452.74363 -452.74363 -0.020027193 -0.041645969 0.022662218 -0.041097828 -452.74363 0 1649300 -452.74363 -452.74363 -0.008381754 0.0054657297 -0.029351979 -0.0012590132 -452.74363 0 1649400 -452.74363 -452.74363 -0.00045334957 -0.0016444848 -8.3051283e-05 0.00036748739 -452.74363 0 1649500 -452.74363 -452.74363 -0.0010391678 -0.00093083453 -0.00027758461 -0.0019090844 -452.74363 0 1649600 -452.74363 -452.74363 -0.0010942483 -0.00087818177 -0.00052151289 -0.0018830502 -452.74363 0 1649700 -452.74363 -452.74363 -3.0211292e-06 0.00012942007 -9.1205528e-05 -4.7277932e-05 -452.74363 0 1649769 -452.74363 -452.74363 4.4000451e-07 -1.7659056e-05 -1.120919e-06 2.0099989e-05 -452.74363 0 Loop time of 1.50861 on 1 procs for 1482 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 = -452.742843957 -452.743627492 -452.743627492 Force two-norm initial, final = 0.296487 2.91222e-08 Force max component initial, final = 0.277311 2.1375e-08 Final line search alpha, max atom move = 1 2.1375e-08 Iterations, force evaluations = 1482 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1299 | 1.1299 | 1.1299 | 0.0 | 74.90 Neigh | 0.18481 | 0.18481 | 0.18481 | 0.0 | 12.25 Comm | 0.056958 | 0.056958 | 0.056958 | 0.0 | 3.78 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.11 Other | | 0.135 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 348 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649769 -452.75307 -452.75307 -440.24126 -610.72029 -96.655771 -613.34773 -452.75307 0 1649800 -452.75441 -452.75441 -20.042635 -15.375793 -4.4361873 -40.315924 -452.75441 0 1649900 -452.75466 -452.75466 -7.7413414 -5.4118582 3.4603254 -21.272491 -452.75466 0 1650000 -452.75473 -452.75473 -3.8794613 -2.4699178 0.61552182 -9.7839878 -452.75473 0 1650100 -452.75474 -452.75474 4.2940837 1.752286 3.8397633 7.2902017 -452.75474 0 1650200 -452.75475 -452.75475 0.59398202 0.016654519 -0.38457005 2.1498616 -452.75475 0 1650300 -452.75475 -452.75475 0.065324464 0.044169104 0.029286118 0.12251817 -452.75475 0 1650400 -452.75475 -452.75475 -0.0061114083 -0.012935742 -0.00840906 0.003010577 -452.75475 0 1650500 -452.75475 -452.75475 -7.3775559e-05 0.00084137085 0.00066970276 -0.0017324003 -452.75475 0 1650600 -452.75475 -452.75475 0.00011415901 0.0010459143 -0.00060711092 -9.6326309e-05 -452.75475 0 1650700 -452.75475 -452.75475 1.5154792e-05 5.535794e-05 9.9777683e-05 -0.00010967125 -452.75475 0 1650735 -452.75475 -452.75475 -2.2804553e-06 -1.025344e-05 -7.7691345e-06 1.1181209e-05 -452.75475 0 Loop time of 0.90272 on 1 procs for 966 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 = -452.753074337 -452.75474939 -452.75474939 Force two-norm initial, final = 0.933837 3.31348e-08 Force max component initial, final = 0.65249 1.18941e-08 Final line search alpha, max atom move = 1 1.18941e-08 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68798 | 0.68798 | 0.68798 | 0.0 | 76.21 Neigh | 0.093514 | 0.093514 | 0.093514 | 0.0 | 10.36 Comm | 0.032456 | 0.032456 | 0.032456 | 0.0 | 3.60 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.12 Other | | 0.08747 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 210 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650735 -452.77818 -452.77818 -134.45138 -146.90516 -27.88222 -228.56677 -452.77818 0 1650800 -452.77854 -452.77854 15.549698 59.823864 -32.187369 19.012598 -452.77854 0 1650900 -452.77855 -452.77855 -0.61287791 -0.66413867 -0.016649468 -1.1578456 -452.77855 0 1651000 -452.77855 -452.77855 0.077959329 0.77178204 0.69460412 -1.2325082 -452.77855 0 1651100 -452.77855 -452.77855 -0.20171351 -0.12406474 -0.11726273 -0.36381307 -452.77855 0 1651200 -452.77855 -452.77855 -0.13642964 -0.20956547 -0.22146289 0.021739432 -452.77855 0 1651300 -452.77855 -452.77855 0.013476192 -0.02327459 0.039661747 0.02404142 -452.77855 0 1651400 -452.77855 -452.77855 0.0031763567 0.0017691684 0.0065786391 0.0011812626 -452.77855 0 1651500 -452.77855 -452.77855 2.1056867e-06 6.2858823e-05 4.44135e-05 -0.00010095526 -452.77855 0 1651510 -452.77855 -452.77855 -0.00011677894 -0.00013393923 -0.00012278016 -9.3617433e-05 -452.77855 0 Loop time of 0.647098 on 1 procs for 775 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.778177367 -452.778554349 -452.778554349 Force two-norm initial, final = 0.300027 2.19021e-07 Force max component initial, final = 0.243089 1.42446e-07 Final line search alpha, max atom move = 1 1.42446e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53135 | 0.53135 | 0.53135 | 0.0 | 82.11 Neigh | 0.024988 | 0.024988 | 0.024988 | 0.0 | 3.86 Comm | 0.021834 | 0.021834 | 0.021834 | 0.0 | 3.37 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.12 Other | | 0.06794 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 1651510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651510 -452.80788 -452.80788 -123.9892 -41.102825 -30.511314 -300.35345 -452.80788 0 1651600 -452.80846 -452.80846 7.2534131 8.4152143 10.148853 3.196172 -452.80846 0 1651700 -452.80847 -452.80847 -3.0406417 -4.7619331 -2.3627293 -1.9972629 -452.80847 0 1651800 -452.80847 -452.80847 -0.048709087 0.049523786 -0.065551791 -0.13009926 -452.80847 0 1651900 -452.80847 -452.80847 -0.21726202 -0.18258085 -0.41539108 -0.053814139 -452.80847 0 1652000 -452.80847 -452.80847 0.00050895912 -0.043191848 0.064456263 -0.019737538 -452.80847 0 1652100 -452.80847 -452.80847 -0.00010860296 0.00028473752 -0.0017268359 0.0011162894 -452.80847 0 1652200 -452.80847 -452.80847 -3.8407809e-05 3.2631025e-05 -5.8192359e-05 -8.9662092e-05 -452.80847 0 1652278 -452.80847 -452.80847 -9.2854256e-08 -8.302109e-07 -1.16932e-06 1.7209682e-06 -452.80847 0 Loop time of 0.693859 on 1 procs for 768 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 = -452.80788172 -452.808474895 -452.808474895 Force two-norm initial, final = 0.336888 2.73468e-09 Force max component initial, final = 0.31941 1.83028e-09 Final line search alpha, max atom move = 1 1.83028e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5335 | 0.5335 | 0.5335 | 0.0 | 76.89 Neigh | 0.066086 | 0.066086 | 0.066086 | 0.0 | 9.52 Comm | 0.024859 | 0.024859 | 0.024859 | 0.0 | 3.58 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.11 Other | | 0.0685 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 142 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 : 1652278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652278 -452.84073 -452.84073 -88.81251 81.114186 -13.28603 -334.26568 -452.84073 0 1652300 -452.84139 -452.84139 -8.4134052 -25.872743 -33.24879 33.881317 -452.84139 0 1652400 -452.8415 -452.8415 3.4939517 0.69766382 2.2990213 7.48517 -452.8415 0 1652500 -452.8415 -452.8415 -0.019775461 0.13022796 -0.39296477 0.20341043 -452.8415 0 1652600 -452.84151 -452.84151 0.3623709 -0.37497319 0.26899204 1.1930938 -452.84151 0 1652700 -452.84151 -452.84151 0.029982647 0.027309811 0.032538882 0.030099249 -452.84151 0 1652760 -452.84151 -452.84151 -0.04897124 -0.084935997 -0.043903615 -0.018074107 -452.84151 0 Loop time of 0.451031 on 1 procs for 482 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 = -452.840728438 -452.841505381 -452.841505381 Force two-norm initial, final = 0.379892 0.000107363 Force max component initial, final = 0.355444 9.03012e-05 Final line search alpha, max atom move = 1 9.03012e-05 Iterations, force evaluations = 482 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33277 | 0.33277 | 0.33277 | 0.0 | 73.78 Neigh | 0.058247 | 0.058247 | 0.058247 | 0.0 | 12.91 Comm | 0.016636 | 0.016636 | 0.016636 | 0.0 | 3.69 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.11 Other | | 0.04278 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 130 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652760 -452.88418 -452.88418 -440.31687 -568.93271 -165.12537 -586.89254 -452.88418 0 1652800 -452.88644 -452.88644 37.376538 2.6719511 -10.003263 119.46093 -452.88644 0 1652900 -452.88658 -452.88658 49.064369 74.862253 79.43882 -7.1079655 -452.88658 0 1653000 -452.88659 -452.88659 -0.43197845 -0.74468412 -0.9143754 0.36312417 -452.88659 0 1653100 -452.88659 -452.88659 -2.3617976 -2.2022188 -2.8946465 -1.9885275 -452.88659 0 1653200 -452.88659 -452.88659 -0.24718335 -0.21402735 -0.24879541 -0.27872729 -452.88659 0 1653300 -452.88659 -452.88659 9.4768459e-06 0.029213275 -0.0091011186 -0.020083726 -452.88659 0 1653400 -452.88659 -452.88659 -0.0035356823 -0.0043902594 -0.0030912446 -0.0031255429 -452.88659 0 1653500 -452.88659 -452.88659 0.00022343153 0.00045935345 -0.00040847912 0.00061942026 -452.88659 0 1653600 -452.88659 -452.88659 2.4701833e-06 2.4109883e-06 1.8455422e-06 3.1540193e-06 -452.88659 0 1653680 -452.88659 -452.88659 2.8488641e-07 3.9279627e-07 2.1383709e-07 2.4802585e-07 -452.88659 0 Loop time of 0.864874 on 1 procs for 920 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 = -452.884178255 -452.886585878 -452.886585878 Force two-norm initial, final = 0.905338 5.69426e-10 Force max component initial, final = 0.624023 4.17652e-10 Final line search alpha, max atom move = 1 4.17652e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64975 | 0.64975 | 0.64975 | 0.0 | 75.13 Neigh | 0.098358 | 0.098358 | 0.098358 | 0.0 | 11.37 Comm | 0.03156 | 0.03156 | 0.03156 | 0.0 | 3.65 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.12 Other | | 0.084 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 212 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653680 -452.93677 -452.93677 -190.91772 -75.308051 -137.69724 -359.74786 -452.93677 0 1653700 -452.93857 -452.93857 -19.456472 -4.311501 13.512302 -67.570217 -452.93857 0 1653800 -452.93891 -452.93891 42.268702 57.255606 60.899397 8.6511024 -452.93891 0 1653900 -452.93906 -452.93906 13.114968 41.205969 8.5131423 -10.374208 -452.93906 0 1654000 -452.93908 -452.93908 -4.9665665 -6.500309 -1.2837314 -7.1156591 -452.93908 0 1654100 -452.93908 -452.93908 0.14460585 -2.9927551 -4.4136232 7.8401958 -452.93908 0 1654200 -452.93909 -452.93909 -0.77160742 -1.7408758 -0.89659071 0.32264428 -452.93909 0 1654300 -452.93909 -452.93909 -1.7670421 -3.9835805 -1.2701112 -0.047434424 -452.93909 0 1654400 -452.93909 -452.93909 -0.32665339 -0.56530151 -0.098360516 -0.31629814 -452.93909 0 1654500 -452.93909 -452.93909 -0.1371748 -0.0048002373 -0.10717871 -0.29954546 -452.93909 0 1654600 -452.93909 -452.93909 0.024334316 -0.013234103 0.050587508 0.035649541 -452.93909 0 1654700 -452.93909 -452.93909 0.015088208 -0.01328608 0.044473324 0.01407738 -452.93909 0 1654752 -452.93909 -452.93909 0.0032033791 0.0041995929 0.0049932439 0.00041730053 -452.93909 0 Loop time of 1.08244 on 1 procs for 1072 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 = -452.93677408 -452.939092168 -452.939092168 Force two-norm initial, final = 0.445501 9.63799e-06 Force max component initial, final = 0.38241 5.30627e-06 Final line search alpha, max atom move = 1 5.30627e-06 Iterations, force evaluations = 1072 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77935 | 0.77935 | 0.77935 | 0.0 | 72.00 Neigh | 0.16359 | 0.16359 | 0.16359 | 0.0 | 15.11 Comm | 0.040223 | 0.040223 | 0.040223 | 0.0 | 3.72 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.11 Other | | 0.09793 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 370 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654752 -452.9979 -452.9979 -598.1846 -224.12697 -313.51669 -1256.9101 -452.9979 0 1654800 -453.00401 -453.00401 -3.7213545 -27.979033 -40.7203 57.535269 -453.00401 0 1654900 -453.00479 -453.00479 -47.343676 -90.565199 62.514867 -113.98069 -453.00479 0 1655000 -453.00486 -453.00486 0.43647117 -1.5360537 -0.87730125 3.7227685 -453.00486 0 1655100 -453.00487 -453.00487 -9.7896349 9.3630492 -21.513292 -17.218661 -453.00487 0 1655200 -453.0049 -453.0049 2.2730605 3.3831264 1.609368 1.826687 -453.0049 0 1655300 -453.0049 -453.0049 2.4658369 2.0854186 2.464603 2.847489 -453.0049 0 1655400 -453.0049 -453.0049 1.0550489 0.3866769 1.2934929 1.4849768 -453.0049 0 1655500 -453.0049 -453.0049 -0.0076549682 -0.0072295085 -0.0051245905 -0.010610806 -453.0049 0 1655525 -453.0049 -453.0049 0.016357956 -0.0014252572 0.038973871 0.011525254 -453.0049 0 Loop time of 0.805736 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.997903116 -453.004901837 -453.004901837 Force two-norm initial, final = 1.41704 4.71634e-05 Force max component initial, final = 1.33587 4.13942e-05 Final line search alpha, max atom move = 1 4.13942e-05 Iterations, force evaluations = 773 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52806 | 0.52806 | 0.52806 | 0.0 | 65.54 Neigh | 0.17593 | 0.17593 | 0.17593 | 0.0 | 21.84 Comm | 0.032588 | 0.032588 | 0.032588 | 0.0 | 4.04 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.10 Other | | 0.06819 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 406 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655525 -453.0696 -453.0696 -261.641 51.906025 -249.61881 -587.2102 -453.0696 0 1655600 -453.07159 -453.07159 -19.394124 -22.894326 -17.695004 -17.593041 -453.07159 0 1655700 -453.07166 -453.07166 -6.2569684 -6.5834378 -7.6317319 -4.5557355 -453.07166 0 1655800 -453.07167 -453.07167 0.54086184 2.3730155 -0.95192235 0.20149237 -453.07167 0 1655900 -453.07167 -453.07167 -0.26168931 -0.22062843 -0.27875141 -0.28568809 -453.07167 0 1656000 -453.07167 -453.07167 -0.0073070212 -0.17943084 0.35254825 -0.19503847 -453.07167 0 1656100 -453.07167 -453.07167 0.004235105 -0.044956613 0.056779359 0.00088256891 -453.07167 0 1656200 -453.07167 -453.07167 0.0064963391 0.0023964776 -0.0080267001 0.02511924 -453.07167 0 1656262 -453.07167 -453.07167 0.00010764664 0.001177929 0.0041946759 -0.005049665 -453.07167 0 Loop time of 0.701302 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 = -453.069604752 -453.071667359 -453.071667359 Force two-norm initial, final = 0.699353 7.166e-06 Force max component initial, final = 0.623877 5.36611e-06 Final line search alpha, max atom move = 1 5.36611e-06 Iterations, force evaluations = 737 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51194 | 0.51194 | 0.51194 | 0.0 | 73.00 Neigh | 0.096338 | 0.096338 | 0.096338 | 0.0 | 13.74 Comm | 0.026301 | 0.026301 | 0.026301 | 0.0 | 3.75 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.11 Other | | 0.06581 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 224 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656262 -453.12865 -453.12865 -7.7462299 237.58945 -51.605434 -209.22271 -453.12865 0 1656300 -453.12925 -453.12925 2.9799489 -2.7820042 11.647677 0.074173888 -453.12925 0 1656400 -453.12927 -453.12927 7.2442602 11.072681 -1.4769956 12.137095 -453.12927 0 1656500 -453.12928 -453.12928 -3.3279886 -6.0844558 -2.4505185 -1.4489915 -453.12928 0 1656600 -453.12928 -453.12928 -2.4535343 -2.282853 -2.0029669 -3.074783 -453.12928 0 1656700 -453.12928 -453.12928 -0.034021435 -0.049230373 -0.028392593 -0.02444134 -453.12928 0 1656800 -453.12928 -453.12928 -0.00083468745 -0.00097224524 -0.00051036684 -0.0010214503 -453.12928 0 1656900 -453.12928 -453.12928 -0.0025600018 -0.0044451039 -0.0013470074 -0.001887894 -453.12928 0 1657000 -453.12928 -453.12928 1.1160349e-08 2.437659e-05 -1.7266935e-05 -7.0761735e-06 -453.12928 0 1657100 -453.12928 -453.12928 5.4624251e-08 6.3522699e-07 -2.9933438e-07 -1.7201986e-07 -453.12928 0 1657149 -453.12928 -453.12928 -3.3260873e-08 -3.0991555e-08 -3.1589641e-08 -3.7201423e-08 -453.12928 0 Loop time of 0.853684 on 1 procs for 887 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 = -453.12864883 -453.129277927 -453.129277927 Force two-norm initial, final = 0.35484 6.706e-11 Force max component initial, final = 0.252389 3.95256e-11 Final line search alpha, max atom move = 1 3.95256e-11 Iterations, force evaluations = 887 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67661 | 0.67661 | 0.67661 | 0.0 | 79.26 Neigh | 0.049885 | 0.049885 | 0.049885 | 0.0 | 5.84 Comm | 0.025816 | 0.025816 | 0.025816 | 0.0 | 3.02 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.10 Other | | 0.1003 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1657149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657149 -453.17709 -453.17709 307.95849 462.21136 134.57566 327.08845 -453.17709 0 1657200 -453.17739 -453.17739 7.7039823 6.6794026 -0.55424639 16.986791 -453.17739 0 1657300 -453.17742 -453.17742 7.467585 11.791076 15.685314 -5.0736351 -453.17742 0 1657400 -453.17743 -453.17743 4.9423322 18.647755 21.134195 -24.954954 -453.17743 0 1657500 -453.17743 -453.17743 -2.6893196 -3.2266592 -1.3675424 -3.4737572 -453.17743 0 1657600 -453.17743 -453.17743 -0.42187314 0.33030831 -1.1724818 -0.42344588 -453.17743 0 1657700 -453.17743 -453.17743 -0.02568902 -0.00064835199 -0.037272048 -0.039146662 -453.17743 0 1657800 -453.17743 -453.17743 -0.042537418 0.012079032 -0.12794119 -0.011750098 -453.17743 0 1657900 -453.17743 -453.17743 0.049013815 0.024863482 0.069933531 0.052244432 -453.17743 0 1658000 -453.17743 -453.17743 0.0053418579 0.010268535 -0.0039825687 0.0097396077 -453.17743 0 1658100 -453.17743 -453.17743 0.0083525375 0.0068856089 0.0095264914 0.0086455121 -453.17743 0 1658108 -453.17743 -453.17743 0.010293816 0.0074061042 0.015048228 0.0084271159 -453.17743 0 Loop time of 1.48911 on 1 procs for 959 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 = -453.177085465 -453.177434985 -453.177434985 Force two-norm initial, final = 0.619764 2.36206e-05 Force max component initial, final = 0.490991 1.59909e-05 Final line search alpha, max atom move = 1 1.59909e-05 Iterations, force evaluations = 959 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1289 | 1.1289 | 1.1289 | 0.0 | 75.81 Neigh | 0.14857 | 0.14857 | 0.14857 | 0.0 | 9.98 Comm | 0.032095 | 0.032095 | 0.032095 | 0.0 | 2.16 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.07 Other | | 0.1783 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 248 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658108 -453.21484 -453.21484 64.065526 165.00089 -14.323931 41.519622 -453.21484 0 1658200 -453.21493 -453.21493 -1.0611207 -0.39400748 -0.17841471 -2.6109399 -453.21493 0 1658300 -453.21494 -453.21494 0.3993251 0.17356869 1.0292157 -0.0048091201 -453.21494 0 1658400 -453.21494 -453.21494 -0.028352035 -0.19435031 0.83610278 -0.72680858 -453.21494 0 1658500 -453.21494 -453.21494 -2.4424038 -2.0765309 0.18497543 -5.4356559 -453.21494 0 1658600 -453.21494 -453.21494 0.49114443 0.22462748 0.57212232 0.67668348 -453.21494 0 1658700 -453.21494 -453.21494 0.052826494 0.045143732 0.031533356 0.081802394 -453.21494 0 1658800 -453.21494 -453.21494 0.0090221685 -0.022473969 0.046117676 0.003422799 -453.21494 0 1658900 -453.21494 -453.21494 -0.0017130545 -0.0047703495 0.0024028839 -0.002771698 -453.21494 0 1658903 -453.21494 -453.21494 0.002557484 0.0030423247 0.0017584969 0.0028716305 -453.21494 0 Loop time of 0.749683 on 1 procs for 795 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 = -453.21483861 -453.214939166 -453.214939166 Force two-norm initial, final = 0.184653 5.5046e-06 Force max component initial, final = 0.175306 3.23203e-06 Final line search alpha, max atom move = 1 3.23203e-06 Iterations, force evaluations = 795 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55449 | 0.55449 | 0.55449 | 0.0 | 73.96 Neigh | 0.054473 | 0.054473 | 0.054473 | 0.0 | 7.27 Comm | 0.025243 | 0.025243 | 0.025243 | 0.0 | 3.37 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.12 Other | | 0.1145 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 124 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 : 1658903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658903 -453.22255 -453.22255 23.799243 49.78774 10.636065 10.973925 -453.22255 0 1659000 -453.22255 -453.22255 -3.1749307 -0.023303791 -5.6446903 -3.8567979 -453.22255 0 1659100 -453.22256 -453.22256 -0.096359519 -0.15655667 -0.072971235 -0.059550654 -453.22256 0 1659200 -453.22256 -453.22256 0.0082577077 -0.073213089 -0.022081366 0.12006758 -453.22256 0 1659300 -453.22256 -453.22256 0.010334358 -0.0104636 -0.015586063 0.057052737 -453.22256 0 1659400 -453.22256 -453.22256 0.00032742136 0.00023033745 -0.0065268129 0.0072787395 -453.22256 0 1659427 -453.22256 -453.22256 -0.0091610388 0.002094807 -0.013402756 -0.016175167 -453.22256 0 Loop time of 0.655245 on 1 procs for 524 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 = -453.222545155 -453.222555357 -453.222555357 Force two-norm initial, final = 0.0568981 2.26329e-05 Force max component initial, final = 0.0528987 1.71863e-05 Final line search alpha, max atom move = 1 1.71863e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53515 | 0.53515 | 0.53515 | 0.0 | 81.67 Neigh | 0.017189 | 0.017189 | 0.017189 | 0.0 | 2.62 Comm | 0.028914 | 0.028914 | 0.028914 | 0.0 | 4.41 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.09 Other | | 0.07331 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 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 : 1659427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659427 -453.19986 -453.19986 63.044519 -2.4090511 52.970074 138.57253 -453.19986 0 1659500 -453.20018 -453.20018 -32.01573 -20.69121 -17.247372 -58.108607 -453.20018 0 1659600 -453.20022 -453.20022 0.41645552 0.40306052 -0.56157068 1.4078767 -453.20022 0 1659700 -453.20023 -453.20023 0.71596792 0.81915586 1.2347244 0.094023465 -453.20023 0 1659800 -453.20023 -453.20023 -8.2722489 -11.39293 -5.4005498 -8.0232669 -453.20023 0 1659900 -453.20023 -453.20023 1.2377405 4.9514435 -4.0578964 2.8196743 -453.20023 0 1660000 -453.20024 -453.20024 -0.029597104 0.44396069 -0.16730417 -0.36544784 -453.20024 0 1660100 -453.20024 -453.20024 -0.094129892 -0.079783691 -0.058104559 -0.14450143 -453.20024 0 1660200 -453.20024 -453.20024 -0.00042840594 -0.0081893767 0.040682589 -0.03377843 -453.20024 0 1660300 -453.20024 -453.20024 0.0032757287 0.0066086484 0.0043871445 -0.0011686068 -453.20024 0 1660396 -453.20024 -453.20024 -0.0013883149 -0.0012879387 0.0048903453 -0.0077673513 -453.20024 0 Loop time of 0.805577 on 1 procs for 969 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.199859791 -453.200239121 -453.200239121 Force two-norm initial, final = 0.168538 1.05575e-05 Force max component initial, final = 0.147232 8.25175e-06 Final line search alpha, max atom move = 1 8.25175e-06 Iterations, force evaluations = 969 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60696 | 0.60696 | 0.60696 | 0.0 | 75.34 Neigh | 0.090822 | 0.090822 | 0.090822 | 0.0 | 11.27 Comm | 0.029964 | 0.029964 | 0.029964 | 0.0 | 3.72 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.12 Other | | 0.07672 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 226 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660396 -453.15601 -453.15601 -191.39978 -112.98369 -26.178569 -435.03708 -453.15601 0 1660400 -453.15609 -453.15609 -52.444043 30.011701 19.739914 -207.08374 -453.15609 0 1660500 -453.15667 -453.15667 1.3381395 -2.4126216 -3.4786505 9.9056905 -453.15667 0 1660600 -453.1567 -453.1567 -0.82782915 -1.455646 -1.1091719 0.081330422 -453.1567 0 1660700 -453.1567 -453.1567 -0.1824672 -1.5593248 0.053605488 0.95831768 -453.1567 0 1660800 -453.1567 -453.1567 0.35731534 0.12081167 0.11013302 0.84100132 -453.1567 0 1660900 -453.1567 -453.1567 -0.056610511 -0.2975847 0.26804578 -0.14029262 -453.1567 0 1661000 -453.1567 -453.1567 -0.085835851 -0.11719535 0.0014047553 -0.14171695 -453.1567 0 1661100 -453.1567 -453.1567 -0.0016153238 -0.056150366 0.012847783 0.038456612 -453.1567 0 1661200 -453.1567 -453.1567 0.00011965277 0.00023073306 2.173148e-05 0.00010649377 -453.1567 0 1661300 -453.1567 -453.1567 -4.5201019e-08 2.3746354e-06 -1.445975e-06 -1.0642634e-06 -453.1567 0 1661400 -453.1567 -453.1567 5.5103408e-08 4.9017951e-08 -3.1970632e-08 1.482629e-07 -453.1567 0 1661404 -453.1567 -453.1567 1.9713566e-08 -5.2711976e-09 8.9100573e-08 -2.4688676e-08 -453.1567 0 Loop time of 0.824047 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.156013214 -453.156704458 -453.156704458 Force two-norm initial, final = 0.485358 1.24791e-10 Force max component initial, final = 0.462263 9.46525e-11 Final line search alpha, max atom move = 1 9.46525e-11 Iterations, force evaluations = 1008 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64759 | 0.64759 | 0.64759 | 0.0 | 78.59 Neigh | 0.064124 | 0.064124 | 0.064124 | 0.0 | 7.78 Comm | 0.029449 | 0.029449 | 0.029449 | 0.0 | 3.57 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.12 Other | | 0.08171 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 164 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661404 -453.09719 -453.09719 -130.276 -262.46227 -153.2726 24.906883 -453.09719 0 1661500 -453.09763 -453.09763 0.6908748 -1.1931213 -1.8023022 5.0680479 -453.09763 0 1661600 -453.09763 -453.09763 0.79178958 4.3711521 -0.50281506 -1.4929683 -453.09763 0 1661700 -453.09763 -453.09763 -0.99113864 -0.93472248 -1.0990619 -0.93963158 -453.09763 0 1661800 -453.09763 -453.09763 -0.22495615 3.3389091 0.87982035 -4.8935979 -453.09763 0 1661900 -453.09763 -453.09763 0.97553453 0.28940112 1.2240541 1.4131483 -453.09763 0 1662000 -453.09763 -453.09763 0.01312172 0.01983533 0.0090818708 0.010447959 -453.09763 0 1662100 -453.09763 -453.09763 0.00093168777 0.0018311405 0.00032172073 0.00064220213 -453.09763 0 1662115 -453.09763 -453.09763 -4.1420216e-06 -3.712446e-07 4.245052e-05 -5.450534e-05 -453.09763 0 Loop time of 0.52151 on 1 procs for 711 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 = -453.097190232 -453.097631765 -453.097631765 Force two-norm initial, final = 0.337915 1.00325e-07 Force max component initial, final = 0.278853 5.78997e-08 Final line search alpha, max atom move = 1 5.78997e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41872 | 0.41872 | 0.41872 | 0.0 | 80.29 Neigh | 0.033128 | 0.033128 | 0.033128 | 0.0 | 6.35 Comm | 0.018023 | 0.018023 | 0.018023 | 0.0 | 3.46 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.12 Other | | 0.05089 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662115 -453.02931 -453.02931 31.327504 -170.39949 -54.886815 319.26881 -453.02931 0 1662200 -453.03039 -453.03039 -6.3934589 -6.7865422 -10.206891 -2.1869433 -453.03039 0 1662300 -453.03042 -453.03042 -8.5902511 -11.755409 -13.141323 -0.87402124 -453.03042 0 1662400 -453.03042 -453.03042 0.22271163 0.19888676 0.24154466 0.22770346 -453.03042 0 1662500 -453.03042 -453.03042 -0.036641073 0.28392497 -0.23998317 -0.15386502 -453.03042 0 1662600 -453.03042 -453.03042 -0.0076024587 -0.00086971573 0.01599559 -0.03793325 -453.03042 0 1662700 -453.03042 -453.03042 -0.0007918415 3.2494262e-05 -0.0025832636 0.00017524488 -453.03042 0 1662800 -453.03042 -453.03042 -2.7235717e-05 -0.00065598017 -0.0001075907 0.00068186372 -453.03042 0 1662803 -453.03042 -453.03042 8.8900767e-06 8.5280039e-05 -0.00052924008 0.00047063028 -453.03042 0 Loop time of 0.598292 on 1 procs for 688 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 = -453.029314407 -453.03042087 -453.03042087 Force two-norm initial, final = 0.413298 7.82679e-07 Force max component initial, final = 0.339191 5.62305e-07 Final line search alpha, max atom move = 1 5.62305e-07 Iterations, force evaluations = 688 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44418 | 0.44418 | 0.44418 | 0.0 | 74.24 Neigh | 0.077271 | 0.077271 | 0.077271 | 0.0 | 12.92 Comm | 0.021884 | 0.021884 | 0.021884 | 0.0 | 3.66 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.12 Other | | 0.05412 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 190 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662803 -452.95611 -452.95611 178.7901 -42.157635 70.319431 508.20851 -452.95611 0 1662900 -452.95797 -452.95797 0.35109341 -1.2164058 -1.5184447 3.7881307 -452.95797 0 1663000 -452.95799 -452.95799 1.938394 3.0265828 2.9216426 -0.13304322 -452.95799 0 1663100 -452.95799 -452.95799 -7.2086687 -7.8392852 -7.9978949 -5.788826 -452.95799 0 1663200 -452.95799 -452.95799 -3.0217414 -1.1998733 -3.5731339 -4.292217 -452.95799 0 1663300 -452.95799 -452.95799 -0.031471483 -0.16384035 -0.1174071 0.186833 -452.95799 0 1663400 -452.95799 -452.95799 -0.043956957 -0.016111045 -0.11535381 -0.00040601732 -452.95799 0 1663500 -452.95799 -452.95799 -0.024139487 -0.023564633 -0.030024 -0.018829829 -452.95799 0 1663600 -452.95799 -452.95799 0.023243874 0.020337237 0.022014112 0.027380274 -452.95799 0 1663700 -452.95799 -452.95799 0.0041347716 0.0021642246 0.0098409634 0.00039912691 -452.95799 0 1663800 -452.95799 -452.95799 0.0039317461 0.0070489838 -0.00065738854 0.005403643 -452.95799 0 1663900 -452.95799 -452.95799 0.0017843766 0.0015640222 0.0016604445 0.0021286633 -452.95799 0 1664000 -452.95799 -452.95799 1.305041e-05 3.9066169e-05 -6.8607844e-05 6.8692904e-05 -452.95799 0 1664100 -452.95799 -452.95799 -1.8557185e-07 -7.3209732e-08 -2.4407013e-07 -2.3943569e-07 -452.95799 0 1664200 -452.95799 -452.95799 -2.3109655e-08 5.1680552e-08 -4.4145097e-08 -7.686442e-08 -452.95799 0 1664300 -452.95799 -452.95799 3.7112534e-09 1.0327895e-08 6.4169108e-09 -5.6110452e-09 -452.95799 0 1664339 -452.95799 -452.95799 4.2159713e-09 -5.967377e-09 1.1201036e-08 7.4142545e-09 -452.95799 0 Loop time of 1.21003 on 1 procs for 1536 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 = -452.956114627 -452.9579944 -452.9579944 Force two-norm initial, final = 0.574789 1.62335e-11 Force max component initial, final = 0.539939 1.19021e-11 Final line search alpha, max atom move = 1 1.19021e-11 Iterations, force evaluations = 1536 3072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96707 | 0.96707 | 0.96707 | 0.0 | 79.92 Neigh | 0.081771 | 0.081771 | 0.081771 | 0.0 | 6.76 Comm | 0.041347 | 0.041347 | 0.041347 | 0.0 | 3.42 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.12 Other | | 0.1181 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 216 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664339 -453.00321 -453.00321 -164.78893 -123.48012 -0.43610121 -370.45055 -453.00321 0 1664400 -453.00412 -453.00412 -28.348534 -14.208237 9.7936477 -80.631013 -453.00412 0 1664500 -453.00416 -453.00416 -1.6631142 -5.4792993 -0.1195587 0.60951546 -453.00416 0 1664600 -453.00416 -453.00416 -0.064783028 0.036843737 0.071570286 -0.30276311 -453.00416 0 1664700 -453.00416 -453.00416 0.12387951 0.24953479 0.13221455 -0.010110793 -453.00416 0 1664800 -453.00416 -453.00416 0.015160299 0.02050981 0.020831935 0.0041391526 -453.00416 0 1664900 -453.00416 -453.00416 0.0002464797 -0.002805135 0.0018970706 0.0016475035 -453.00416 0 1664951 -453.00416 -453.00416 -0.00050840767 -0.0062012826 0.0052173109 -0.00054125132 -453.00416 0 Loop time of 0.533613 on 1 procs for 612 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 = -453.003207309 -453.004160287 -453.004160287 Force two-norm initial, final = 0.43135 9.38815e-06 Force max component initial, final = 0.393623 6.58857e-06 Final line search alpha, max atom move = 1 6.58857e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40652 | 0.40652 | 0.40652 | 0.0 | 76.18 Neigh | 0.062247 | 0.062247 | 0.062247 | 0.0 | 11.67 Comm | 0.018437 | 0.018437 | 0.018437 | 0.0 | 3.46 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.11 Other | | 0.04575 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 156 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664951 -452.9322 -452.9322 304.42495 38.493963 295.87138 578.9095 -452.9322 0 1665000 -452.93416 -452.93416 40.143875 41.283467 42.350663 36.797494 -452.93416 0 1665100 -452.93427 -452.93427 26.462184 33.279774 35.163953 10.942825 -452.93427 0 1665200 -452.9343 -452.9343 3.2776158 3.2613019 3.5656457 3.0058999 -452.9343 0 1665300 -452.9343 -452.9343 0.028767208 -0.12633373 0.11898509 0.093650264 -452.9343 0 1665400 -452.9343 -452.9343 0.066345168 0.07510221 0.0684608 0.055472495 -452.9343 0 1665500 -452.9343 -452.9343 -0.01223314 -0.0010092118 -0.00034718767 -0.03534302 -452.9343 0 1665600 -452.9343 -452.9343 -0.012881105 -0.022645481 -0.0086503551 -0.0073474796 -452.9343 0 1665615 -452.9343 -452.9343 0.018746936 0.023940144 0.011400596 0.020900068 -452.9343 0 Loop time of 0.652399 on 1 procs for 664 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 = -452.932202537 -452.934301547 -452.934301547 Force two-norm initial, final = 0.718186 3.59294e-05 Force max component initial, final = 0.615059 2.54411e-05 Final line search alpha, max atom move = 1 2.54411e-05 Iterations, force evaluations = 664 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46052 | 0.46052 | 0.46052 | 0.0 | 70.59 Neigh | 0.11311 | 0.11311 | 0.11311 | 0.0 | 17.34 Comm | 0.023714 | 0.023714 | 0.023714 | 0.0 | 3.63 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.10 Other | | 0.05427 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 258 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665615 -452.86762 -452.86762 449.7685 311.10495 357.4853 680.71525 -452.86762 0 1665700 -452.87035 -452.87035 0.073284783 -6.0722167 -9.5316079 15.823679 -452.87035 0 1665800 -452.87044 -452.87044 -6.4180036 -7.1588844 -5.619686 -6.4754404 -452.87044 0 1665900 -452.87045 -452.87045 -6.218592 -6.1568421 -6.3506455 -6.1482883 -452.87045 0 1666000 -452.87045 -452.87045 -8.0668496 -14.358764 -1.023534 -8.8182505 -452.87045 0 1666100 -452.87045 -452.87045 -0.12151846 -0.024447677 -0.29937091 -0.040736792 -452.87045 0 1666200 -452.87045 -452.87045 0.019225417 0.025732578 0.015500457 0.016443217 -452.87045 0 1666300 -452.87045 -452.87045 0.019146986 0.008575498 0.025392889 0.023472571 -452.87045 0 1666400 -452.87045 -452.87045 -0.00026331007 -0.00013484256 -0.00010202801 -0.00055305962 -452.87045 0 1666500 -452.87045 -452.87045 1.3354488e-05 7.9062054e-06 1.8508514e-05 1.3648746e-05 -452.87045 0 1666600 -452.87045 -452.87045 1.1699571e-07 6.9308613e-08 1.6625983e-07 1.1541867e-07 -452.87045 0 1666700 -452.87045 -452.87045 1.2019175e-07 6.6526569e-08 9.66211e-08 1.9742758e-07 -452.87045 0 1666758 -452.87045 -452.87045 -4.0462208e-08 -4.2533443e-08 -4.0431153e-08 -3.8422028e-08 -452.87045 0 Loop time of 0.92429 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.867624991 -452.870449228 -452.870449228 Force two-norm initial, final = 0.906193 7.52799e-11 Force max component initial, final = 0.723317 4.52019e-11 Final line search alpha, max atom move = 1 4.52019e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72161 | 0.72161 | 0.72161 | 0.0 | 78.07 Neigh | 0.082807 | 0.082807 | 0.082807 | 0.0 | 8.96 Comm | 0.032131 | 0.032131 | 0.032131 | 0.0 | 3.48 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.12 Other | | 0.08646 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 206 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666758 -452.82002 -452.82002 358.49266 185.55136 284.56214 605.36449 -452.82002 0 1666800 -452.82191 -452.82191 19.423259 -6.6312605 -14.728117 79.629153 -452.82191 0 1666900 -452.822 -452.822 9.3927861 13.608559 12.308761 2.261038 -452.822 0 1667000 -452.82202 -452.82202 0.17172435 -5.1428317 -1.5340457 7.1920505 -452.82202 0 1667100 -452.82202 -452.82202 -1.8075859 -2.9040053 -0.59584775 -1.9229048 -452.82202 0 1667200 -452.82202 -452.82202 -0.04715807 0.03877506 -0.049029209 -0.13122006 -452.82202 0 1667300 -452.82202 -452.82202 0.032444649 -0.02977294 0.0072534345 0.11985345 -452.82202 0 1667400 -452.82202 -452.82202 0.0024387484 0.0067765217 0.00088272519 -0.00034300171 -452.82202 0 1667500 -452.82202 -452.82202 0.0020638557 0.002376954 0.0019598367 0.0018547765 -452.82202 0 1667600 -452.82202 -452.82202 -2.4142722e-05 -7.3517032e-05 6.0350855e-05 -5.926199e-05 -452.82202 0 1667700 -452.82202 -452.82202 -1.8122807e-07 -1.7011887e-06 6.0659624e-07 5.5090827e-07 -452.82202 0 1667800 -452.82202 -452.82202 -8.7727295e-09 3.5176167e-10 -4.9991007e-08 2.3321057e-08 -452.82202 0 1667900 -452.82202 -452.82202 -1.5128378e-08 -4.461238e-08 -4.285619e-08 4.2083435e-08 -452.82202 0 1667967 -452.82202 -452.82202 -1.3363101e-09 -1.4328937e-08 3.645047e-09 6.6749599e-09 -452.82202 0 Loop time of 0.979554 on 1 procs for 1209 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 = -452.820017281 -452.822019092 -452.822019092 Force two-norm initial, final = 0.758114 1.90377e-11 Force max component initial, final = 0.6434 1.52323e-11 Final line search alpha, max atom move = 1 1.52323e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77236 | 0.77236 | 0.77236 | 0.0 | 78.85 Neigh | 0.078865 | 0.078865 | 0.078865 | 0.0 | 8.05 Comm | 0.033735 | 0.033735 | 0.033735 | 0.0 | 3.44 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.12 Other | | 0.09322 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 188 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667967 -452.77735 -452.77735 254.31563 33.465802 211.32108 518.16001 -452.77735 0 1668000 -452.77854 -452.77854 -67.979752 -56.812581 -85.442573 -61.684102 -452.77854 0 1668100 -452.77864 -452.77864 -0.25780046 -2.4908316 -3.9578627 5.675293 -452.77864 0 1668200 -452.77867 -452.77867 0.91586604 0.51555664 0.022044114 2.2099974 -452.77867 0 1668300 -452.77867 -452.77867 -0.20950587 0.49841309 -0.96724812 -0.15968257 -452.77867 0 1668400 -452.77867 -452.77867 -0.015391112 0.046739599 0.045898319 -0.13881125 -452.77867 0 1668500 -452.77867 -452.77867 0.080061555 0.10343144 0.06068187 0.076071353 -452.77867 0 1668600 -452.77867 -452.77867 0.040573149 0.088775386 -0.022829339 0.0557734 -452.77867 0 1668700 -452.77867 -452.77867 -0.079591866 -0.071686525 -0.09027614 -0.076812934 -452.77867 0 1668800 -452.77867 -452.77867 -0.035459716 -0.068100451 -0.018536 -0.019742697 -452.77867 0 1668900 -452.77867 -452.77867 -0.057075091 -0.017951523 -0.07586489 -0.077408859 -452.77867 0 1668999 -452.77867 -452.77867 0.016861971 0.031004686 0.0052906945 0.014290532 -452.77867 0 Loop time of 0.877997 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.777349885 -452.778669062 -452.778669062 Force two-norm initial, final = 0.610881 3.75408e-05 Force max component initial, final = 0.550815 3.29663e-05 Final line search alpha, max atom move = 1 3.29663e-05 Iterations, force evaluations = 1032 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67975 | 0.67975 | 0.67975 | 0.0 | 77.42 Neigh | 0.081874 | 0.081874 | 0.081874 | 0.0 | 9.33 Comm | 0.031048 | 0.031048 | 0.031048 | 0.0 | 3.54 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.11 Other | | 0.08416 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 206 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668999 -452.74235 -452.74235 272.83614 97.23988 191.23745 530.03108 -452.74235 0 1669000 -452.74239 -452.74239 -152.88773 -278.09453 -198.84749 18.27883 -452.74239 0 1669100 -452.74353 -452.74353 81.353811 64.635563 75.193368 104.2325 -452.74353 0 1669200 -452.74356 -452.74356 -0.27585056 -0.67924359 -1.2183762 1.0700682 -452.74356 0 1669300 -452.74356 -452.74356 -0.42927361 0.89949454 -1.1675603 -1.019755 -452.74356 0 1669400 -452.74356 -452.74356 0.88540337 2.4555175 -1.4105583 1.6112509 -452.74356 0 1669500 -452.74356 -452.74356 -0.039834157 0.075599763 -0.52127884 0.3261766 -452.74356 0 1669600 -452.74357 -452.74357 -0.067782312 -0.19393074 0.03494163 -0.044357828 -452.74357 0 1669655 -452.74357 -452.74357 0.024327683 0.037385416 0.0085330635 0.027064569 -452.74357 0 Loop time of 0.537695 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 = -452.742351875 -452.743565001 -452.743565001 Force two-norm initial, final = 0.618797 5.08604e-05 Force max component initial, final = 0.563509 3.9755e-05 Final line search alpha, max atom move = 1 3.9755e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41758 | 0.41758 | 0.41758 | 0.0 | 77.66 Neigh | 0.050152 | 0.050152 | 0.050152 | 0.0 | 9.33 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 3.50 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.11 Other | | 0.05041 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669655 -452.72134 -452.72134 481.01336 494.32683 206.45529 742.25794 -452.72134 0 1669700 -452.72384 -452.72384 40.454504 40.307555 102.33841 -21.282458 -452.72384 0 1669800 -452.72422 -452.72422 5.7459051 7.1384269 -1.0181777 11.117466 -452.72422 0 1669900 -452.7243 -452.7243 0.53700996 -0.36221783 -4.1579106 6.1311583 -452.7243 0 1670000 -452.72431 -452.72431 1.9250426 1.9282889 1.9402799 1.906559 -452.72431 0 1670100 -452.72432 -452.72432 -0.014366633 0.1067768 0.24963469 -0.39951139 -452.72432 0 1670200 -452.72432 -452.72432 0.3974647 1.448678 -0.24377851 -0.012505391 -452.72432 0 1670300 -452.72432 -452.72432 -0.047589872 -0.046677195 -0.0497406 -0.046351821 -452.72432 0 1670400 -452.72432 -452.72432 -0.00033692397 -0.0087547289 0.0087691896 -0.0010252326 -452.72432 0 1670500 -452.72432 -452.72432 -5.6349505e-05 -6.3236804e-05 -5.629632e-05 -4.9515392e-05 -452.72432 0 1670533 -452.72432 -452.72432 3.0627055e-05 1.3934844e-05 1.4913525e-05 6.3032795e-05 -452.72432 0 Loop time of 0.770195 on 1 procs for 878 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 = -452.72134203 -452.724316826 -452.724316826 Force two-norm initial, final = 0.982301 7.05335e-08 Force max component initial, final = 0.789264 6.70109e-08 Final line search alpha, max atom move = 1 6.70109e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57006 | 0.57006 | 0.57006 | 0.0 | 74.02 Neigh | 0.10092 | 0.10092 | 0.10092 | 0.0 | 13.10 Comm | 0.028026 | 0.028026 | 0.028026 | 0.0 | 3.64 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.03 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.12 Other | | 0.0701 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 248 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670533 -452.72445 -452.72445 101.34081 113.22136 21.238756 169.56231 -452.72445 0 1670600 -452.72557 -452.72557 -10.472623 -20.902689 -24.804294 14.289113 -452.72557 0 1670700 -452.72564 -452.72564 -21.725234 -7.0978413 -10.020144 -48.057717 -452.72564 0 1670800 -452.72568 -452.72568 20.071671 1.9018633 0.97638178 57.336768 -452.72568 0 1670900 -452.72573 -452.72573 -0.47831784 -1.5069042 -1.6026036 1.6745543 -452.72573 0 1671000 -452.72573 -452.72573 1.2622203 0.87179839 1.1147299 1.8001325 -452.72573 0 1671100 -452.72574 -452.72574 -0.2699402 -0.84149633 -0.43060516 0.46228087 -452.72574 0 1671200 -452.72574 -452.72574 -0.43471623 -1.1588526 -1.1733786 1.0280825 -452.72574 0 1671300 -452.72574 -452.72574 -0.078628005 0.066449675 -0.15096763 -0.15136606 -452.72574 0 1671400 -452.72574 -452.72574 -0.00078603553 0.0049670254 -0.0002957719 -0.0070293601 -452.72574 0 1671409 -452.72574 -452.72574 -0.0064669833 -0.024797849 -0.014199972 0.019596871 -452.72574 0 Loop time of 0.854317 on 1 procs for 876 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 = -452.724448019 -452.725738498 -452.725738498 Force two-norm initial, final = 0.232058 3.76469e-05 Force max component initial, final = 0.180371 2.63783e-05 Final line search alpha, max atom move = 1 2.63783e-05 Iterations, force evaluations = 876 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55939 | 0.55939 | 0.55939 | 0.0 | 65.48 Neigh | 0.19231 | 0.19231 | 0.19231 | 0.0 | 22.51 Comm | 0.034043 | 0.034043 | 0.034043 | 0.0 | 3.98 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.11 Other | | 0.0675 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 500 Dangerous builds = 396 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671409 -452.72845 -452.72845 -215.75675 -309.3226 -56.737964 -281.20969 -452.72845 0 1671500 -452.72884 -452.72884 -31.547715 -85.608813 -12.541329 3.5069955 -452.72884 0 1671600 -452.72885 -452.72885 0.87295199 2.8589231 1.5634037 -1.8034708 -452.72885 0 1671700 -452.72885 -452.72885 -5.3308855 -6.864593 -2.8876046 -6.2404589 -452.72885 0 1671800 -452.72885 -452.72885 -1.2575262 -2.408449 -1.1590195 -0.20510997 -452.72885 0 1671900 -452.72886 -452.72886 -0.013166073 -0.035097717 0.081045138 -0.085445639 -452.72886 0 1672000 -452.72886 -452.72886 -0.0085840592 -0.08129653 -0.052270874 0.10781523 -452.72886 0 1672100 -452.72886 -452.72886 0.0065549406 0.0094001811 0.0052802914 0.0049843493 -452.72886 0 1672200 -452.72886 -452.72886 -0.0011032427 -0.0010376499 0.00052571638 -0.0027977946 -452.72886 0 1672300 -452.72886 -452.72886 -0.0013038745 -0.00081457327 -0.0041434988 0.0010464485 -452.72886 0 1672400 -452.72886 -452.72886 -0.00014118242 -0.00068725551 0.00075993282 -0.00049622456 -452.72886 0 1672500 -452.72886 -452.72886 0.00013202432 0.00020932051 4.8192685e-05 0.00013855977 -452.72886 0 1672600 -452.72886 -452.72886 1.2278131e-05 1.3757503e-05 8.9824929e-06 1.4094397e-05 -452.72886 0 1672700 -452.72886 -452.72886 -8.7008617e-09 -1.0956742e-08 -4.6849688e-09 -1.0460874e-08 -452.72886 0 1672800 -452.72886 -452.72886 -3.6153074e-08 -1.2063444e-07 2.0493483e-08 -8.3182673e-09 -452.72886 0 1672825 -452.72886 -452.72886 1.1712344e-08 7.509955e-09 1.2241672e-08 1.5385404e-08 -452.72886 0 Loop time of 1.17883 on 1 procs for 1416 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 = -452.7284497 -452.728856195 -452.728856195 Force two-norm initial, final = 0.45289 2.27169e-11 Force max component initial, final = 0.329053 1.6366e-11 Final line search alpha, max atom move = 1 1.6366e-11 Iterations, force evaluations = 1416 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9511 | 0.9511 | 0.9511 | 0.0 | 80.68 Neigh | 0.068428 | 0.068428 | 0.068428 | 0.0 | 5.80 Comm | 0.041088 | 0.041088 | 0.041088 | 0.0 | 3.49 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.12 Other | | 0.1166 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 158 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672825 -452.74804 -452.74804 -211.3364 -334.76668 -41.522438 -257.72009 -452.74804 0 1672900 -452.74848 -452.74848 -5.9732105 -13.300536 1.0257983 -5.6448941 -452.74848 0 1673000 -452.7485 -452.7485 -5.3300299 -9.1693902 0.72109255 -7.541792 -452.7485 0 1673100 -452.7485 -452.7485 -0.76589981 -1.3096457 -0.95102358 -0.037030146 -452.7485 0 1673200 -452.7485 -452.7485 -0.12730214 -0.064371207 -0.12871862 -0.18881658 -452.7485 0 1673300 -452.7485 -452.7485 -0.11458092 -0.12893839 -0.14579486 -0.069009521 -452.7485 0 1673400 -452.7485 -452.7485 -0.065352964 -0.073455415 -0.083048092 -0.039555387 -452.7485 0 1673500 -452.7485 -452.7485 -0.042281342 -0.045587724 -0.051222836 -0.030033466 -452.7485 0 1673505 -452.7485 -452.7485 0.010674097 0.0089667964 0.0051910594 0.017864436 -452.7485 0 Loop time of 0.572285 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.748042001 -452.74849784 -452.74849784 Force two-norm initial, final = 0.458502 4.52009e-05 Force max component initial, final = 0.356076 1.90003e-05 Final line search alpha, max atom move = 1 1.90003e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44709 | 0.44709 | 0.44709 | 0.0 | 78.12 Neigh | 0.050132 | 0.050132 | 0.050132 | 0.0 | 8.76 Comm | 0.019938 | 0.019938 | 0.019938 | 0.0 | 3.48 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.12 Other | | 0.0543 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 132 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673505 -452.77613 -452.77613 -134.69467 -63.508654 -61.370389 -279.20496 -452.77613 0 1673600 -452.77662 -452.77662 -15.189747 -12.461471 -14.21452 -18.893251 -452.77662 0 1673700 -452.77662 -452.77662 1.0083822 1.2319885 0.26820248 1.5249555 -452.77662 0 1673800 -452.77662 -452.77662 -0.028747892 -0.13322833 -0.22615206 0.27313671 -452.77662 0 1673900 -452.77662 -452.77662 -0.074138343 -0.2185796 -0.19840808 0.19457265 -452.77662 0 1674000 -452.77662 -452.77662 0.014481869 0.031976191 -0.00055622138 0.012025636 -452.77662 0 1674100 -452.77662 -452.77662 0.009872252 0.0020773055 -0.011585274 0.039124725 -452.77662 0 1674200 -452.77662 -452.77662 0.0011917073 0.001114151 -0.001187747 0.003648718 -452.77662 0 1674264 -452.77662 -452.77662 -0.00023444121 -0.00038054014 -0.001620607 0.0012978235 -452.77662 0 Loop time of 0.639975 on 1 procs for 759 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 = -452.77613391 -452.776623473 -452.776623473 Force two-norm initial, final = 0.323068 2.75065e-06 Force max component initial, final = 0.296942 1.72336e-06 Final line search alpha, max atom move = 1 1.72336e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49524 | 0.49524 | 0.49524 | 0.0 | 77.38 Neigh | 0.063816 | 0.063816 | 0.063816 | 0.0 | 9.97 Comm | 0.021948 | 0.021948 | 0.021948 | 0.0 | 3.43 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.11 Other | | 0.05812 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 142 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674264 -452.80922 -452.80922 -161.34225 -31.856505 -92.90341 -359.26682 -452.80922 0 1674300 -452.80996 -452.80996 -7.3813703 -4.4241609 -3.0090286 -14.710921 -452.80996 0 1674400 -452.81002 -452.81002 -3.0136008 -1.1807469 -0.69926828 -7.1607874 -452.81002 0 1674500 -452.81002 -452.81002 -2.1645102 2.6809109 -9.0837465 -0.09069506 -452.81002 0 1674600 -452.81003 -452.81003 0.090437451 0.23974832 0.049467104 -0.017903074 -452.81003 0 1674700 -452.81003 -452.81003 0.016489215 0.0090088213 0.0078269576 0.032631865 -452.81003 0 1674800 -452.81003 -452.81003 0.017062091 0.019673433 0.017348542 0.014164296 -452.81003 0 1674900 -452.81003 -452.81003 0.00025266412 0.00051251964 0.00045282916 -0.00020735644 -452.81003 0 1675000 -452.81003 -452.81003 0.00020494314 0.00027120707 0.00022718743 0.00011643492 -452.81003 0 1675042 -452.81003 -452.81003 1.5471892e-06 2.3986762e-06 2.0705656e-06 1.7232593e-07 -452.81003 0 Loop time of 0.705876 on 1 procs for 778 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 = -452.809221417 -452.810025276 -452.810025276 Force two-norm initial, final = 0.410786 7.67189e-09 Force max component initial, final = 0.382059 2.55046e-09 Final line search alpha, max atom move = 1 2.55046e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53717 | 0.53717 | 0.53717 | 0.0 | 76.10 Neigh | 0.076524 | 0.076524 | 0.076524 | 0.0 | 10.84 Comm | 0.025089 | 0.025089 | 0.025089 | 0.0 | 3.55 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.12 Other | | 0.06611 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 175 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675042 -452.84618 -452.84618 -293.64732 -229.13314 -161.87722 -489.9316 -452.84618 0 1675100 -452.8477 -452.8477 26.39203 10.22918 -3.534843 72.481754 -452.8477 0 1675200 -452.84777 -452.84777 2.0670273 -2.3495033 7.5884616 0.96212354 -452.84777 0 1675300 -452.84777 -452.84777 1.554637 1.3542196 1.1852445 2.1244467 -452.84777 0 1675400 -452.84777 -452.84777 0.047936378 0.044368035 0.014477888 0.084963213 -452.84777 0 1675500 -452.84777 -452.84777 0.017452872 -0.0055506679 0.027427629 0.030481654 -452.84777 0 1675600 -452.84777 -452.84777 0.058644755 0.044673403 0.08520264 0.046058221 -452.84777 0 1675700 -452.84777 -452.84777 0.014764469 0.025823791 -0.0079668734 0.026436491 -452.84777 0 1675800 -452.84777 -452.84777 0.024113262 0.023704293 0.02922578 0.019409713 -452.84777 0 1675900 -452.84777 -452.84777 -0.0028283936 -0.0057499646 -0.0020819223 -0.00065329382 -452.84777 0 1676000 -452.84777 -452.84777 2.0190409e-05 -0.0001506691 0.00038586119 -0.00017462086 -452.84777 0 1676100 -452.84777 -452.84777 1.2317339e-07 5.2092245e-06 2.1373842e-06 -6.9770885e-06 -452.84777 0 1676185 -452.84777 -452.84777 5.4675431e-07 3.4603156e-07 6.8974821e-07 6.0448315e-07 -452.84777 0 Loop time of 0.892342 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.846181843 -452.847771834 -452.847771834 Force two-norm initial, final = 0.618839 1.05082e-09 Force max component initial, final = 0.520963 7.33245e-10 Final line search alpha, max atom move = 1 7.33245e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71229 | 0.71229 | 0.71229 | 0.0 | 79.82 Neigh | 0.064241 | 0.064241 | 0.064241 | 0.0 | 7.20 Comm | 0.030536 | 0.030536 | 0.030536 | 0.0 | 3.42 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.12 Other | | 0.08403 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 152 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676185 -452.89679 -452.89679 -212.76242 -222.90633 -186.73003 -228.65091 -452.89679 0 1676200 -452.89814 -452.89814 -1.5490619 -11.107333 -16.77317 23.233317 -452.89814 0 1676300 -452.89832 -452.89832 8.9196038 19.016737 22.352866 -14.610791 -452.89832 0 1676400 -452.89835 -452.89835 -18.720216 -22.597788 -24.120068 -9.4427908 -452.89835 0 1676500 -452.89836 -452.89836 11.516958 8.043956 10.535736 15.971182 -452.89836 0 1676600 -452.89837 -452.89837 -0.44330775 -0.27948042 0.1011277 -1.1515705 -452.89837 0 1676700 -452.89837 -452.89837 -3.605193 -3.6344136 -5.0970295 -2.0841359 -452.89837 0 1676800 -452.89837 -452.89837 -0.31523358 -0.13899983 -0.055285114 -0.75141578 -452.89837 0 1676900 -452.89837 -452.89837 1.1585581 1.0367855 1.565091 0.87379792 -452.89837 0 1677000 -452.89837 -452.89837 -0.16906085 -0.38844037 -0.12252758 0.0037853923 -452.89837 0 1677100 -452.89837 -452.89837 0.032288464 0.061007932 0.01552961 0.020327849 -452.89837 0 1677200 -452.89837 -452.89837 -0.0089661307 -0.019530593 -0.042942944 0.035575145 -452.89837 0 1677300 -452.89837 -452.89837 -0.00014769426 0.0059751196 -0.014317359 0.0078991568 -452.89837 0 1677400 -452.89837 -452.89837 -0.00050126403 -0.0027454769 0.0010270369 0.00021464783 -452.89837 0 1677500 -452.89837 -452.89837 -0.0011511049 -0.0023554038 -0.00017180363 -0.0009261072 -452.89837 0 1677544 -452.89837 -452.89837 -1.0088819e-05 0.00016038339 -0.00019980337 9.1535221e-06 -452.89837 0 Loop time of 1.16533 on 1 procs for 1359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.896791921 -452.898368576 -452.898368576 Force two-norm initial, final = 0.42429 4.77186e-07 Force max component initial, final = 0.24309 2.12397e-07 Final line search alpha, max atom move = 1 2.12397e-07 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88199 | 0.88199 | 0.88199 | 0.0 | 75.69 Neigh | 0.13284 | 0.13284 | 0.13284 | 0.0 | 11.40 Comm | 0.042281 | 0.042281 | 0.042281 | 0.0 | 3.63 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.12 Other | | 0.1066 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 338 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677544 -452.95064 -452.95064 -579.04632 -301.09122 -151.85241 -1284.1953 -452.95064 0 1677600 -452.95761 -452.95761 13.578522 20.885868 27.861549 -8.0118514 -452.95761 0 1677700 -452.95841 -452.95841 368.80306 408.10779 511.66323 186.63817 -452.95841 0 1677800 -452.95867 -452.95867 5.277479 3.7498197 4.5519837 7.5306335 -452.95867 0 1677900 -452.95867 -452.95867 -1.6542449 2.3458564 3.0310257 -10.339617 -452.95867 0 1678000 -452.95869 -452.95869 -2.4877705 -1.0010985 -6.6246807 0.16246763 -452.95869 0 1678100 -452.95869 -452.95869 1.4448413 8.4444045 -11.367224 7.2573437 -452.95869 0 1678200 -452.95869 -452.95869 2.2319479 3.7689061 2.0133 0.91363756 -452.95869 0 1678300 -452.95869 -452.95869 0.6602217 0.32223207 1.3855735 0.27285958 -452.95869 0 1678400 -452.95869 -452.95869 -0.0018086704 -0.018358064 0.01566456 -0.0027325064 -452.95869 0 1678415 -452.95869 -452.95869 0.036948712 0.032447447 0.043908135 0.034490555 -452.95869 0 Loop time of 0.81413 on 1 procs for 871 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 = -452.950643992 -452.958691443 -452.958691443 Force two-norm initial, final = 1.43038 6.93356e-05 Force max component initial, final = 1.36512 4.66347e-05 Final line search alpha, max atom move = 1 4.66347e-05 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56927 | 0.56927 | 0.56927 | 0.0 | 69.92 Neigh | 0.1441 | 0.1441 | 0.1441 | 0.0 | 17.70 Comm | 0.030901 | 0.030901 | 0.030901 | 0.0 | 3.80 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.10 Other | | 0.06887 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 358 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678415 -453.02676 -453.02676 -293.83956 -25.134379 -104.59375 -751.79054 -453.02676 0 1678500 -453.02945 -453.02945 17.042348 -2.0380314 36.274191 16.890885 -453.02945 0 1678600 -453.02954 -453.02954 -2.5098156 -1.2671239 -0.9482845 -5.3140384 -453.02954 0 1678700 -453.02955 -453.02955 0.011299023 -0.043863799 0.44950044 -0.37173957 -453.02955 0 1678800 -453.02956 -453.02956 0.49605815 0.47988377 -0.19645085 1.2047415 -453.02956 0 1678900 -453.02956 -453.02956 0.012041223 -0.0021207132 0.01363304 0.024611341 -453.02956 0 1679000 -453.02956 -453.02956 0.025696299 0.0049828986 0.033575609 0.038530391 -453.02956 0 1679100 -453.02956 -453.02956 0.0028967688 0.0031717096 0.0032203405 0.0022982563 -453.02956 0 1679200 -453.02956 -453.02956 -1.528852e-05 -0.00015958631 0.00021690034 -0.00010317959 -453.02956 0 1679266 -453.02956 -453.02956 -6.9564981e-08 -1.1185411e-07 -1.3034559e-06 1.206615e-06 -453.02956 0 Loop time of 0.759043 on 1 procs for 851 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 = -453.026761781 -453.02955621 -453.02955621 Force two-norm initial, final = 0.826412 1.90103e-09 Force max component initial, final = 0.798819 1.38459e-09 Final line search alpha, max atom move = 1 1.38459e-09 Iterations, force evaluations = 851 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55611 | 0.55611 | 0.55611 | 0.0 | 73.27 Neigh | 0.10604 | 0.10604 | 0.10604 | 0.0 | 13.97 Comm | 0.028205 | 0.028205 | 0.028205 | 0.0 | 3.72 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.11 Other | | 0.06772 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 260 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679266 -453.09442 -453.09442 -81.556885 158.63311 -18.853063 -384.45071 -453.09442 0 1679300 -453.09544 -453.09544 -1.0293968 -3.3442039 -6.2761001 6.5321137 -453.09544 0 1679400 -453.09558 -453.09558 11.785898 12.723134 13.007476 9.6270833 -453.09558 0 1679500 -453.09559 -453.09559 0.16400235 0.24728385 0.27004953 -0.025326339 -453.09559 0 1679600 -453.09559 -453.09559 -0.42138265 0.88899841 -0.18630922 -1.9668371 -453.09559 0 1679700 -453.09559 -453.09559 -0.10802656 -0.072182443 -0.18498603 -0.06691119 -453.09559 0 1679800 -453.09559 -453.09559 -0.0043183523 -0.0097341781 0.0004442599 -0.0036651386 -453.09559 0 1679864 -453.09559 -453.09559 -0.0088699835 -0.025526643 -0.00030421352 -0.00077909387 -453.09559 0 Loop time of 0.501123 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.094419591 -453.095590438 -453.095590438 Force two-norm initial, final = 0.460502 4.93937e-05 Force max component initial, final = 0.408427 2.71109e-05 Final line search alpha, max atom move = 1 2.71109e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36616 | 0.36616 | 0.36616 | 0.0 | 73.07 Neigh | 0.072357 | 0.072357 | 0.072357 | 0.0 | 14.44 Comm | 0.018366 | 0.018366 | 0.018366 | 0.0 | 3.67 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.11 Other | | 0.04359 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 188 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679864 -453.15254 -453.15254 239.97278 452.40493 204.27848 63.234942 -453.15254 0 1679900 -453.15275 -453.15275 1.0873688 -2.1282859 -2.9187524 8.3091448 -453.15275 0 1680000 -453.15276 -453.15276 -15.921269 -12.188108 -11.612778 -23.962923 -453.15276 0 1680100 -453.15277 -453.15277 -0.23139903 1.590938 1.4196724 -3.7048075 -453.15277 0 1680200 -453.15277 -453.15277 -0.038910986 -0.12324358 -0.12824223 0.13475285 -453.15277 0 1680300 -453.15277 -453.15277 -0.088640945 -0.3174334 -0.087032558 0.13854312 -453.15277 0 1680400 -453.15277 -453.15277 0.0082800757 -0.023016332 0.014794801 0.033061759 -453.15277 0 1680500 -453.15277 -453.15277 0.0016203474 0.0002473365 0.0032731695 0.0013405362 -453.15277 0 1680600 -453.15277 -453.15277 0.00020306668 0.00020357224 0.00018151525 0.00022411254 -453.15277 0 1680700 -453.15277 -453.15277 8.9440614e-08 -3.0675462e-07 9.6809756e-07 -3.9302109e-07 -453.15277 0 1680800 -453.15277 -453.15277 1.1158484e-08 3.9560187e-08 -7.5442976e-09 1.459562e-09 -453.15277 0 1680868 -453.15277 -453.15277 3.0722864e-08 2.1064887e-08 3.5089895e-08 3.601381e-08 -453.15277 0 Loop time of 0.807013 on 1 procs for 1004 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 = -453.152539661 -453.152772779 -453.152772779 Force two-norm initial, final = 0.534513 5.79804e-11 Force max component initial, final = 0.480587 3.82657e-11 Final line search alpha, max atom move = 1 3.82657e-11 Iterations, force evaluations = 1004 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64641 | 0.64641 | 0.64641 | 0.0 | 80.10 Neigh | 0.054483 | 0.054483 | 0.054483 | 0.0 | 6.75 Comm | 0.028244 | 0.028244 | 0.028244 | 0.0 | 3.50 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.12 Other | | 0.07674 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680868 -453.20098 -453.20098 246.93513 314.74464 -58.363382 484.42414 -453.20098 0 1680900 -453.20128 -453.20128 12.518501 12.97375 -11.873192 36.454946 -453.20128 0 1681000 -453.20133 -453.20133 -25.343562 -21.743588 -19.93338 -34.353719 -453.20133 0 1681100 -453.20133 -453.20133 1.8942353 1.8305723 2.0410543 1.8110794 -453.20133 0 1681200 -453.20134 -453.20134 0.25019401 -0.69366491 0.41656415 1.0276828 -453.20134 0 1681300 -453.20134 -453.20134 -0.20342398 -0.36386731 -0.10224378 -0.14416083 -453.20134 0 1681400 -453.20134 -453.20134 0.084510726 0.49039571 0.079618413 -0.31648194 -453.20134 0 1681458 -453.20134 -453.20134 -0.013752443 -0.025847407 0.00085484469 -0.016264766 -453.20134 0 Loop time of 0.55637 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.200984016 -453.201339608 -453.201339608 Force two-norm initial, final = 0.620694 4.07575e-05 Force max component initial, final = 0.514657 2.74592e-05 Final line search alpha, max atom move = 1 2.74592e-05 Iterations, force evaluations = 590 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38523 | 0.38523 | 0.38523 | 0.0 | 69.24 Neigh | 0.10292 | 0.10292 | 0.10292 | 0.0 | 18.50 Comm | 0.021385 | 0.021385 | 0.021385 | 0.0 | 3.84 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.11 Other | | 0.04611 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 262 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681458 -453.22685 -453.22685 -19.832282 56.648206 -13.247965 -102.89709 -453.22685 0 1681500 -453.2269 -453.2269 -2.7458348 -3.2226142 -3.2964354 -1.7184546 -453.2269 0 1681600 -453.22691 -453.22691 -2.4366131 -1.7540596 -1.6059671 -3.9498125 -453.22691 0 1681700 -453.22691 -453.22691 0.35831451 -0.07157636 0.65357058 0.4929493 -453.22691 0 1681800 -453.22691 -453.22691 -0.0025456584 -0.0030189841 -0.006534329 0.001916338 -453.22691 0 1681900 -453.22691 -453.22691 2.4209669e-05 4.5544064e-06 1.9471715e-05 4.8602887e-05 -453.22691 0 1682000 -453.22691 -453.22691 -2.2791812e-06 -4.1205272e-07 -1.8285584e-06 -4.5969326e-06 -453.22691 0 1682100 -453.22691 -453.22691 7.7183401e-09 2.8883635e-08 -1.847413e-08 1.2745515e-08 -453.22691 0 1682193 -453.22691 -453.22691 -2.6622913e-09 -1.2126086e-09 -1.9841614e-09 -4.7901039e-09 -453.22691 0 Loop time of 0.609306 on 1 procs for 735 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 = -453.226845018 -453.226909118 -453.226909118 Force two-norm initial, final = 0.128881 6.52396e-12 Force max component initial, final = 0.109328 5.08981e-12 Final line search alpha, max atom move = 1 5.08981e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48787 | 0.48787 | 0.48787 | 0.0 | 80.07 Neigh | 0.038181 | 0.038181 | 0.038181 | 0.0 | 6.27 Comm | 0.020291 | 0.020291 | 0.020291 | 0.0 | 3.33 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.12 Other | | 0.06213 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 92 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 : 1682193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682193 -453.22219 -453.22219 34.164932 6.2658749 39.860976 56.367946 -453.22219 0 1682200 -453.22224 -453.22224 56.857091 76.17455 25.517954 68.878769 -453.22224 0 1682300 -453.22229 -453.22229 -2.5443125 2.1764907 -4.7531189 -5.0563093 -453.22229 0 1682400 -453.22229 -453.22229 -1.7728604 1.2446648 0.15516518 -6.7184111 -453.22229 0 1682500 -453.2223 -453.2223 2.2699501 2.0718099 0.14576047 4.59228 -453.2223 0 1682600 -453.2223 -453.2223 -0.013194346 0.12460638 -0.2560033 0.091813884 -453.2223 0 1682700 -453.2223 -453.2223 0.11905387 -0.11238737 0.22824844 0.24130054 -453.2223 0 1682735 -453.2223 -453.2223 -0.018534268 0.0093343322 -0.071534159 0.0065970216 -453.2223 0 Loop time of 0.489973 on 1 procs for 542 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 = -453.222191394 -453.222300336 -453.222300336 Force two-norm initial, final = 0.079924 9.14019e-05 Force max component initial, final = 0.0598902 7.60065e-05 Final line search alpha, max atom move = 1 7.60065e-05 Iterations, force evaluations = 542 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3706 | 0.3706 | 0.3706 | 0.0 | 75.64 Neigh | 0.050622 | 0.050622 | 0.050622 | 0.0 | 10.33 Comm | 0.016012 | 0.016012 | 0.016012 | 0.0 | 3.27 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.10 Other | | 0.05217 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 124 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682735 -453.19158 -453.19158 -21.141507 -69.218209 31.835156 -26.041467 -453.19158 0 1682800 -453.19246 -453.19246 -84.34284 -103.23703 -114.96416 -34.827329 -453.19246 0 1682900 -453.19257 -453.19257 -9.4275067 -11.45717 -11.984053 -4.8412966 -453.19257 0 1683000 -453.1926 -453.1926 -12.689807 -33.204568 -0.31671962 -4.5481324 -453.1926 0 1683100 -453.19262 -453.19262 17.245469 28.313952 28.606539 -5.184083 -453.19262 0 1683200 -453.19263 -453.19263 8.0351962 8.4458343 8.5246274 7.135127 -453.19263 0 1683300 -453.19264 -453.19264 -1.8569859 -0.87194653 -1.5129395 -3.1860718 -453.19264 0 1683400 -453.19265 -453.19265 -11.36338 -7.6293376 -6.498667 -19.962134 -453.19265 0 1683500 -453.19265 -453.19265 -0.010672286 -0.031617775 -0.09717808 0.096778996 -453.19265 0 1683600 -453.19265 -453.19265 0.0030538529 -0.013228349 0.012700488 0.0096894204 -453.19265 0 1683700 -453.19265 -453.19265 0.00082789373 0.0012944312 0.00040885376 0.00078039624 -453.19265 0 1683791 -453.19265 -453.19265 2.5969388e-05 1.8267513e-05 2.8373772e-05 3.1266879e-05 -453.19265 0 Loop time of 1.67315 on 1 procs for 1056 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 = -453.191578984 -453.192654523 -453.192654523 Force two-norm initial, final = 0.118082 2.22187e-07 Force max component initial, final = 0.0735464 4.3307e-08 Final line search alpha, max atom move = 1 4.3307e-08 Iterations, force evaluations = 1056 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1884 | 1.1884 | 1.1884 | 0.0 | 71.03 Neigh | 0.29255 | 0.29255 | 0.29255 | 0.0 | 17.48 Comm | 0.046324 | 0.046324 | 0.046324 | 0.0 | 2.77 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.07 Other | | 0.1446 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 570 Dangerous builds = 438 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683791 -453.14034 -453.14034 -214.47059 -258.93301 -146.05921 -238.41954 -453.14034 0 1683800 -453.14063 -453.14063 -71.059643 -155.92842 27.259789 -84.510295 -453.14063 0 1683900 -453.1408 -453.1408 3.4164382 -2.7681075 -4.3727593 17.390181 -453.1408 0 1684000 -453.14083 -453.14083 0.31659172 -1.0542226 -0.95854002 2.9625378 -453.14083 0 1684100 -453.14085 -453.14085 -0.9798081 -1.4602002 -1.4894786 0.010254431 -453.14085 0 1684200 -453.14085 -453.14085 0.31413689 0.46493233 0.30088126 0.17659709 -453.14085 0 1684272 -453.14085 -453.14085 -0.017839724 -0.032823209 -0.0084059386 -0.012290023 -453.14085 0 Loop time of 0.719983 on 1 procs for 481 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 = -453.140335486 -453.140845435 -453.140845435 Force two-norm initial, final = 0.412207 7.39364e-05 Force max component initial, final = 0.275122 3.48732e-05 Final line search alpha, max atom move = 1 3.48732e-05 Iterations, force evaluations = 481 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4639 | 0.4639 | 0.4639 | 0.0 | 64.43 Neigh | 0.18507 | 0.18507 | 0.18507 | 0.0 | 25.71 Comm | 0.021818 | 0.021818 | 0.021818 | 0.0 | 3.03 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.08 Other | | 0.04852 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 248 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684272 -453.08049 -453.08049 -80.720359 -230.38896 -108.86807 97.095956 -453.08049 0 1684300 -453.08103 -453.08103 -3.68819 -1.2294935 -1.8316844 -8.003392 -453.08103 0 1684400 -453.08108 -453.08108 12.526328 9.569726 11.572342 16.436917 -453.08108 0 1684500 -453.08108 -453.08108 -9.1438673 -9.2974889 -10.085775 -8.0483382 -453.08108 0 1684600 -453.08108 -453.08108 0.27588186 0.11123931 1.4778496 -0.76144333 -453.08108 0 1684700 -453.08108 -453.08108 -8.0788489 -6.0762199 -9.9242004 -8.2361265 -453.08108 0 1684800 -453.08108 -453.08108 -0.013154145 -0.067043861 0.051198627 -0.023617202 -453.08108 0 1684900 -453.08108 -453.08108 -0.0043140865 0.0043446446 -0.02174356 0.0044566555 -453.08108 0 1685000 -453.08108 -453.08108 -0.00021892317 0.002718841 -0.0033715887 -4.0218611e-06 -453.08108 0 1685100 -453.08108 -453.08108 -0.00030152975 -0.0013558803 0.001063296 -0.00061200494 -453.08108 0 1685200 -453.08108 -453.08108 -5.4608724e-06 -4.0583616e-06 -4.0142974e-06 -8.3099583e-06 -453.08108 0 1685300 -453.08108 -453.08108 -2.78101e-06 -2.0287549e-06 -3.3930647e-06 -2.9212105e-06 -453.08108 0 1685306 -453.08108 -453.08108 -1.7041352e-06 -3.2567129e-08 -3.5283448e-06 -1.5514937e-06 -453.08108 0 Loop time of 1.44642 on 1 procs for 1034 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 = -453.080487595 -453.081081628 -453.081081628 Force two-norm initial, final = 0.309256 4.14505e-09 Force max component initial, final = 0.244763 3.74842e-09 Final line search alpha, max atom move = 1 3.74842e-09 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1742 | 1.1742 | 1.1742 | 0.0 | 81.18 Neigh | 0.12108 | 0.12108 | 0.12108 | 0.0 | 8.37 Comm | 0.036781 | 0.036781 | 0.036781 | 0.0 | 2.54 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0044713 | 0.0044713 | 0.0044713 | 0.0 | 0.31 Other | | 0.1097 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 196 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685306 -453.01175 -453.01175 121.84567 -78.191092 52.232444 391.49565 -453.01175 0 1685400 -453.01315 -453.01315 -16.994607 -22.092427 -17.053316 -11.838076 -453.01315 0 1685500 -453.01318 -453.01318 -0.2260373 0.088966988 0.47896825 -1.2460471 -453.01318 0 1685600 -453.01318 -453.01318 -0.31384097 0.62184967 -0.93243471 -0.63093787 -453.01318 0 1685700 -453.01319 -453.01319 0.089547564 0.16697803 0.10916399 -0.0074993274 -453.01319 0 1685800 -453.01319 -453.01319 0.025980646 0.06112124 0.0053126668 0.011508032 -453.01319 0 1685900 -453.01319 -453.01319 0.0073399628 0.021477529 0.023133122 -0.022590762 -453.01319 0 1686000 -453.01319 -453.01319 0.014343386 0.010602642 0.019224863 0.013202653 -453.01319 0 1686100 -453.01319 -453.01319 6.1626413e-06 2.2836244e-05 -1.0481847e-05 6.133527e-06 -453.01319 0 1686200 -453.01319 -453.01319 -1.847744e-08 6.4221501e-09 2.0794046e-08 -8.2648516e-08 -453.01319 0 1686293 -453.01319 -453.01319 -8.373146e-09 -7.7955143e-09 -1.0478942e-08 -6.8449818e-09 -453.01319 0 Loop time of 0.893854 on 1 procs for 987 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 = -453.011748055 -453.01318527 -453.01318527 Force two-norm initial, final = 0.456098 1.95636e-11 Force max component initial, final = 0.415911 1.11334e-11 Final line search alpha, max atom move = 1 1.11334e-11 Iterations, force evaluations = 987 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67666 | 0.67666 | 0.67666 | 0.0 | 75.70 Neigh | 0.079603 | 0.079603 | 0.079603 | 0.0 | 8.91 Comm | 0.047214 | 0.047214 | 0.047214 | 0.0 | 5.28 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.11 Other | | 0.08928 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 204 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686293 -452.93961 -452.93961 212.41011 3.9437939 106.51781 526.76873 -452.93961 0 1686300 -452.94107 -452.94107 236.63543 109.05071 141.46064 459.39494 -452.94107 0 1686400 -452.94152 -452.94152 -19.744863 -15.621563 -13.398031 -30.214996 -452.94152 0 1686500 -452.94157 -452.94157 27.080158 22.573917 35.852483 22.814074 -452.94157 0 1686600 -452.94157 -452.94157 0.14152656 0.27008433 0.14522459 0.0092707603 -452.94157 0 1686700 -452.94157 -452.94157 1.6561396 -2.316974 5.7349408 1.5504521 -452.94157 0 1686800 -452.94157 -452.94157 -0.22795001 -0.14312209 -0.28745732 -0.25327061 -452.94157 0 1686900 -452.94157 -452.94157 0.0020787715 -0.00059056878 0.0021279322 0.004698951 -452.94157 0 1687000 -452.94157 -452.94157 2.3526519e-06 0.00090940439 -0.00092051352 1.8167087e-05 -452.94157 0 1687100 -452.94157 -452.94157 -1.0626332e-05 -2.4130229e-05 3.9643074e-06 -1.1713073e-05 -452.94157 0 1687176 -452.94157 -452.94157 -1.9263575e-07 2.9809566e-06 -3.2669472e-06 -2.9191667e-07 -452.94157 0 Loop time of 1.01313 on 1 procs for 883 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 = -452.939606614 -452.941574078 -452.941574078 Force two-norm initial, final = 0.598731 4.75848e-09 Force max component initial, final = 0.559664 3.47151e-09 Final line search alpha, max atom move = 1 3.47151e-09 Iterations, force evaluations = 883 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72164 | 0.72164 | 0.72164 | 0.0 | 71.23 Neigh | 0.13952 | 0.13952 | 0.13952 | 0.0 | 13.77 Comm | 0.049647 | 0.049647 | 0.049647 | 0.0 | 4.90 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.10 Other | | 0.1011 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 254 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687176 -452.87063 -452.87063 321.56361 188.38453 155.55574 620.75055 -452.87063 0 1687200 -452.8727 -452.8727 3.8478706 -6.9279709 -10.653147 29.12473 -452.8727 0 1687300 -452.87305 -452.87305 -12.752224 -8.0417997 -26.746108 -3.4687633 -452.87305 0 1687400 -452.87307 -452.87307 0.54243013 0.97339666 0.77327819 -0.11938446 -452.87307 0 1687500 -452.87307 -452.87307 0.043163553 0.15120389 0.38819196 -0.40990519 -452.87307 0 1687600 -452.87307 -452.87307 -0.020660748 -0.075373864 -0.074027966 0.087419584 -452.87307 0 1687700 -452.87307 -452.87307 -0.11170912 0.012624174 -0.23129558 -0.11645595 -452.87307 0 1687800 -452.87307 -452.87307 0.017961135 0.013122023 0.034006159 0.0067552234 -452.87307 0 1687900 -452.87307 -452.87307 -0.0055874231 0.014184402 -0.03689825 0.0059515781 -452.87307 0 1688000 -452.87307 -452.87307 -0.005836259 0.0045375757 -0.013326665 -0.0087196879 -452.87307 0 1688100 -452.87307 -452.87307 -0.002893759 -0.0045503462 -0.0028887486 -0.0012421822 -452.87307 0 1688200 -452.87307 -452.87307 -0.00044501443 -0.0010000822 -0.00072772358 0.0003927625 -452.87307 0 1688233 -452.87307 -452.87307 1.1506792e-05 9.2641064e-06 1.8010685e-05 7.2455839e-06 -452.87307 0 Loop time of 1.53927 on 1 procs for 1057 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.870629213 -452.873069599 -452.873069599 Force two-norm initial, final = 0.735174 1.69055e-07 Force max component initial, final = 0.659597 4.51469e-08 Final line search alpha, max atom move = 1 4.51469e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2097 | 1.2097 | 1.2097 | 0.0 | 78.59 Neigh | 0.11344 | 0.11344 | 0.11344 | 0.0 | 7.37 Comm | 0.069231 | 0.069231 | 0.069231 | 0.0 | 4.50 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.07 Other | | 0.1456 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 225 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688233 -452.81626 -452.81626 456.05986 462.14966 211.50896 694.52097 -452.81626 0 1688300 -452.819 -452.819 -2.4596005 -6.7389183 5.1713375 -5.8112207 -452.819 0 1688400 -452.81905 -452.81905 17.317806 15.364868 29.093274 7.4952777 -452.81905 0 1688500 -452.81906 -452.81906 -0.93876386 -0.093437162 -0.022931551 -2.6999229 -452.81906 0 1688600 -452.81906 -452.81906 1.2094661 0.070149677 3.3844086 0.17384004 -452.81906 0 1688700 -452.81906 -452.81906 -0.076780384 0.020060542 0.028786916 -0.27918861 -452.81906 0 1688800 -452.81906 -452.81906 -0.085337776 -0.38884156 -0.35114009 0.48396832 -452.81906 0 1688900 -452.81906 -452.81906 0.0016737238 0.0035422691 0.0092689644 -0.0077900623 -452.81906 0 1689000 -452.81906 -452.81906 7.6154028e-05 -0.0022791852 0.0018329866 0.00067466068 -452.81906 0 1689100 -452.81906 -452.81906 -2.4300509e-05 1.3687415e-06 -4.0226649e-05 -3.4043619e-05 -452.81906 0 1689200 -452.81906 -452.81906 -2.8391449e-07 -6.3396489e-07 -1.2525533e-07 -9.252326e-08 -452.81906 0 1689221 -452.81906 -452.81906 -1.2076981e-08 -1.6716614e-07 7.2505781e-09 1.2368462e-07 -452.81906 0 Loop time of 0.952538 on 1 procs for 988 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 = -452.816257202 -452.819063359 -452.819063359 Force two-norm initial, final = 0.937256 2.24456e-10 Force max component initial, final = 0.738126 1.77684e-10 Final line search alpha, max atom move = 1 1.77684e-10 Iterations, force evaluations = 988 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7071 | 0.7071 | 0.7071 | 0.0 | 74.23 Neigh | 0.12876 | 0.12876 | 0.12876 | 0.0 | 13.52 Comm | 0.032093 | 0.032093 | 0.032093 | 0.0 | 3.37 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.11 Other | | 0.08339 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 260 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689221 -452.77096 -452.77096 192.08281 -28.519852 86.703498 518.06479 -452.77096 0 1689300 -452.77228 -452.77228 1.7626787 -1.2157273 -2.4249355 8.928699 -452.77228 0 1689400 -452.77235 -452.77235 -0.70632651 -0.30915574 -0.20354967 -1.6062741 -452.77235 0 1689500 -452.77235 -452.77235 0.0029505204 0.46070815 0.46439946 -0.91625605 -452.77235 0 1689600 -452.77235 -452.77235 -0.56461437 -0.63074508 0.029446024 -1.092544 -452.77235 0 1689700 -452.77236 -452.77236 -0.26642261 0.48823021 0.048249211 -1.3357472 -452.77236 0 1689800 -452.77236 -452.77236 0.074285077 0.0043720815 0.1638274 0.054655747 -452.77236 0 1689900 -452.77236 -452.77236 0.032731183 0.019918289 0.037230074 0.041045187 -452.77236 0 1690000 -452.77236 -452.77236 0.0021231497 0.003636304 -0.00252284 0.0052559851 -452.77236 0 1690079 -452.77236 -452.77236 -5.1252303e-05 -5.7197852e-05 -0.00011953639 2.2977332e-05 -452.77236 0 Loop time of 0.872653 on 1 procs for 858 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 = -452.770964533 -452.77235531 -452.77235531 Force two-norm initial, final = 0.57485 1.68839e-07 Force max component initial, final = 0.550723 1.27094e-07 Final line search alpha, max atom move = 1 1.27094e-07 Iterations, force evaluations = 858 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66746 | 0.66746 | 0.66746 | 0.0 | 76.49 Neigh | 0.097625 | 0.097625 | 0.097625 | 0.0 | 11.19 Comm | 0.030174 | 0.030174 | 0.030174 | 0.0 | 3.46 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.10 Other | | 0.07637 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 216 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690079 -452.7324 -452.7324 241.07713 60.864225 100.80184 561.56532 -452.7324 0 1690100 -452.73357 -452.73357 -16.785971 -34.964641 -8.7419905 -6.6512817 -452.73357 0 1690200 -452.73388 -452.73388 28.171416 2.8580072 9.6420516 72.014188 -452.73388 0 1690300 -452.73395 -452.73395 -8.1653828 -9.8886969 -4.6505221 -9.9569295 -452.73395 0 1690400 -452.73395 -452.73395 1.2072583 1.4393408 0.94161891 1.2408152 -452.73395 0 1690500 -452.73396 -452.73396 0.80273443 1.5907631 -0.0092731152 0.8267133 -452.73396 0 1690600 -452.73396 -452.73396 1.6427715 1.9778969 1.9668706 0.98354704 -452.73396 0 1690700 -452.73396 -452.73396 -0.012985926 -0.072030555 0.0013692458 0.031703531 -452.73396 0 1690746 -452.73396 -452.73396 0.022611118 0.056918872 0.023900971 -0.01298649 -452.73396 0 Loop time of 0.741645 on 1 procs for 667 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 = -452.73240347 -452.733956073 -452.733956073 Force two-norm initial, final = 0.621926 6.87192e-05 Force max component initial, final = 0.597043 6.05336e-05 Final line search alpha, max atom move = 1 6.05336e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5356 | 0.5356 | 0.5356 | 0.0 | 72.22 Neigh | 0.12689 | 0.12689 | 0.12689 | 0.0 | 17.11 Comm | 0.022628 | 0.022628 | 0.022628 | 0.0 | 3.05 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.09 Other | | 0.05572 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 206 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690746 -452.70673 -452.70673 391.4981 253.5196 140.20138 780.77333 -452.70673 0 1690800 -452.7086 -452.7086 -107.14853 -151.6405 -91.596345 -78.208744 -452.7086 0 1690900 -452.70873 -452.70873 1.5241427 0.76168615 0.242987 3.5677548 -452.70873 0 1691000 -452.70874 -452.70874 -0.55069974 -0.70449552 -0.71823387 -0.22936981 -452.70874 0 1691100 -452.70874 -452.70874 -0.016705681 -0.11275028 -0.098853312 0.16148655 -452.70874 0 1691200 -452.70874 -452.70874 0.068803843 0.10084097 0.10813992 -0.0025693537 -452.70874 0 1691300 -452.70874 -452.70874 0.056100377 0.054156259 0.043290781 0.070854091 -452.70874 0 1691400 -452.70874 -452.70874 -0.00023846472 0.0013277322 -0.00044891721 -0.0015942092 -452.70874 0 1691500 -452.70874 -452.70874 -0.00018134771 -0.00043619084 0.00020551408 -0.00031336637 -452.70874 0 1691600 -452.70874 -452.70874 -3.8557534e-05 -2.3832055e-05 4.4097193e-06 -9.6250267e-05 -452.70874 0 1691700 -452.70874 -452.70874 -7.1409288e-06 -6.1145008e-06 -5.911491e-06 -9.3967948e-06 -452.70874 0 1691778 -452.70874 -452.70874 2.1990876e-08 1.8996866e-08 2.9687612e-08 1.728815e-08 -452.70874 0 Loop time of 0.873273 on 1 procs for 1032 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 = -452.70673157 -452.708739958 -452.708739958 Force two-norm initial, final = 0.895303 4.79237e-11 Force max component initial, final = 0.830257 3.15803e-11 Final line search alpha, max atom move = 1 3.15803e-11 Iterations, force evaluations = 1032 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67221 | 0.67221 | 0.67221 | 0.0 | 76.98 Neigh | 0.088178 | 0.088178 | 0.088178 | 0.0 | 10.10 Comm | 0.030594 | 0.030594 | 0.030594 | 0.0 | 3.50 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.11 Other | | 0.08114 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 216 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691778 -452.70018 -452.70018 420.54982 678.56656 73.850326 509.23258 -452.70018 0 1691800 -452.70153 -452.70153 -1.1433714 41.414981 -7.5255761 -37.31952 -452.70153 0 1691900 -452.70215 -452.70215 -12.17276 -5.5437944 -3.6960743 -27.278411 -452.70215 0 1692000 -452.70234 -452.70234 2.428812 1.4595587 -0.45221623 6.2790935 -452.70234 0 1692100 -452.70238 -452.70238 3.8000673 2.1539565 0.19314119 9.0531044 -452.70238 0 1692200 -452.70239 -452.70239 0.71005124 1.0771532 1.132845 -0.07984445 -452.70239 0 1692300 -452.70239 -452.70239 9.7794369 13.284561 6.8663198 9.1874296 -452.70239 0 1692400 -452.7024 -452.7024 -1.6474975 -3.941685 -4.351617 3.3508093 -452.7024 0 1692500 -452.7024 -452.7024 0.0045445586 0.004287566 0.0042859124 0.0050601974 -452.7024 0 1692600 -452.7024 -452.7024 0.00013291684 0.00018506819 -0.000177473 0.00039115533 -452.7024 0 1692700 -452.7024 -452.7024 0.00015621222 0.00014565095 0.00019774433 0.00012524138 -452.7024 0 1692800 -452.7024 -452.7024 2.5704378e-06 -2.7725812e-07 1.375133e-05 -5.7627584e-06 -452.7024 0 1692900 -452.7024 -452.7024 -3.5656511e-07 2.5575902e-06 -3.9158677e-06 2.8858213e-07 -452.7024 0 1693000 -452.7024 -452.7024 -6.3533569e-08 -8.7387886e-08 -3.6426659e-08 -6.6786163e-08 -452.7024 0 1693038 -452.7024 -452.7024 8.9940664e-09 -3.9457683e-09 1.1806912e-09 2.9747276e-08 -452.7024 0 Loop time of 1.23966 on 1 procs for 1260 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 = -452.700184133 -452.702398056 -452.702398056 Force two-norm initial, final = 0.913047 3.35876e-11 Force max component initial, final = 0.721713 3.1636e-11 Final line search alpha, max atom move = 1 3.1636e-11 Iterations, force evaluations = 1260 2527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8984 | 0.8984 | 0.8984 | 0.0 | 72.47 Neigh | 0.18333 | 0.18333 | 0.18333 | 0.0 | 14.79 Comm | 0.058084 | 0.058084 | 0.058084 | 0.0 | 4.69 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.09 Other | | 0.09848 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 365 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693038 -452.70297 -452.70297 -110.20797 61.841324 -71.736478 -320.72876 -452.70297 0 1693100 -452.70333 -452.70333 4.1044177 6.7149539 7.7379659 -2.1396666 -452.70333 0 1693200 -452.70336 -452.70336 -1.2680727 3.008365 -4.5744493 -2.2381338 -452.70336 0 1693300 -452.70337 -452.70337 -6.2958466 -8.2950509 -8.7623237 -1.8301652 -452.70337 0 1693400 -452.70338 -452.70338 -7.3039653 -12.712608 0.77318873 -9.9724769 -452.70338 0 1693500 -452.70338 -452.70338 -0.53376097 0.47926077 0.55292648 -2.6334701 -452.70338 0 1693600 -452.70338 -452.70338 1.1772345 1.3831797 1.0942586 1.0542653 -452.70338 0 1693700 -452.70338 -452.70338 0.11548652 0.21183162 0.091037381 0.043590557 -452.70338 0 1693800 -452.70338 -452.70338 0.058775847 0.046549613 0.13964307 -0.0098651444 -452.70338 0 1693900 -452.70338 -452.70338 0.0011776417 0.00026386346 0.0011596968 0.0021093647 -452.70338 0 1694000 -452.70338 -452.70338 0.0018486516 0.0030124621 0.00073629004 0.0017972027 -452.70338 0 1694100 -452.70338 -452.70338 1.2984752e-08 -3.5564493e-05 3.8918246e-06 3.1711623e-05 -452.70338 0 1694200 -452.70338 -452.70338 -2.7198088e-08 -2.182195e-07 1.4919834e-07 -1.257311e-08 -452.70338 0 1694262 -452.70338 -452.70338 -9.8505319e-09 -1.7156564e-08 -4.210449e-09 -8.1845824e-09 -452.70338 0 Loop time of 1.0939 on 1 procs for 1224 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 = -452.702970715 -452.703379997 -452.703379997 Force two-norm initial, final = 0.358984 5.9306e-11 Force max component initial, final = 0.341222 1.82485e-11 Final line search alpha, max atom move = 1 1.82485e-11 Iterations, force evaluations = 1224 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81997 | 0.81997 | 0.81997 | 0.0 | 74.96 Neigh | 0.12547 | 0.12547 | 0.12547 | 0.0 | 11.47 Comm | 0.03762 | 0.03762 | 0.03762 | 0.0 | 3.44 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.11 Other | | 0.1094 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 276 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694262 -452.71472 -452.71472 -365.20285 -720.2601 -53.118342 -322.2301 -452.71472 0 1694300 -452.7155 -452.7155 -40.718472 -53.98889 -23.958934 -44.207593 -452.7155 0 1694400 -452.71554 -452.71554 0.13367819 -0.31763427 -0.3556067 1.0742755 -452.71554 0 1694500 -452.71554 -452.71554 0.58486011 0.59035356 0.57892633 0.58530043 -452.71554 0 1694600 -452.71554 -452.71554 0.00018166513 -0.049042115 -0.045247984 0.094835095 -452.71554 0 1694700 -452.71554 -452.71554 0.01664092 0.053246908 0.04908476 -0.052408909 -452.71554 0 1694800 -452.71554 -452.71554 -0.026105214 -0.026829896 -0.021464328 -0.030021418 -452.71554 0 1694866 -452.71554 -452.71554 -0.0053082098 -0.0098429604 -0.0050445588 -0.0010371101 -452.71554 0 Loop time of 0.530433 on 1 procs for 604 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 = -452.714718114 -452.715543805 -452.715543805 Force two-norm initial, final = 0.847033 1.89466e-05 Force max component initial, final = 0.766247 1.04745e-05 Final line search alpha, max atom move = 1 1.04745e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42142 | 0.42142 | 0.42142 | 0.0 | 79.45 Neigh | 0.042251 | 0.042251 | 0.042251 | 0.0 | 7.97 Comm | 0.017594 | 0.017594 | 0.017594 | 0.0 | 3.32 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.11 Other | | 0.04846 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 110 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694866 -452.74074 -452.74074 -149.03945 -129.89412 -58.693817 -258.53042 -452.74074 0 1694900 -452.74113 -452.74113 -25.533888 -40.319434 -28.033883 -8.2483479 -452.74113 0 1695000 -452.74116 -452.74116 -0.710693 -2.2604038 -2.330154 2.4584788 -452.74116 0 1695100 -452.74116 -452.74116 -0.32870388 -0.82413113 0.33906145 -0.50104195 -452.74116 0 1695200 -452.74116 -452.74116 0.06190979 0.038283302 0.13006229 0.017383775 -452.74116 0 1695300 -452.74116 -452.74116 0.011848114 0.011824549 0.013073436 0.010646357 -452.74116 0 1695400 -452.74116 -452.74116 0.0072196648 0.0091637041 0.005605101 0.0068901893 -452.74116 0 1695500 -452.74116 -452.74116 0.016742291 0.010196026 0.021559388 0.018471457 -452.74116 0 1695600 -452.74116 -452.74116 0.0029738657 -0.0035599403 0.010361947 0.0021195903 -452.74116 0 1695700 -452.74116 -452.74116 -6.9180101e-05 -0.00010765874 -4.0538308e-05 -5.9343257e-05 -452.74116 0 1695800 -452.74116 -452.74116 3.4510497e-08 -5.4060143e-07 -7.5720918e-08 7.1985384e-07 -452.74116 0 1695900 -452.74116 -452.74116 4.6391038e-08 6.9294317e-08 3.719147e-08 3.2687325e-08 -452.74116 0 1695939 -452.74116 -452.74116 3.0240658e-09 7.4204794e-09 -4.0241867e-11 1.6919599e-09 -452.74116 0 Loop time of 1.00032 on 1 procs for 1073 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 = -452.740742274 -452.741162145 -452.741162145 Force two-norm initial, final = 0.323921 8.31143e-12 Force max component initial, final = 0.274983 7.89236e-12 Final line search alpha, max atom move = 1 7.89236e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80841 | 0.80841 | 0.80841 | 0.0 | 80.82 Neigh | 0.05591 | 0.05591 | 0.05591 | 0.0 | 5.59 Comm | 0.032399 | 0.032399 | 0.032399 | 0.0 | 3.24 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.12 Other | | 0.1022 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 126 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 : 1695939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695939 -452.7727 -452.7727 -147.77082 -36.121269 -80.358801 -326.83239 -452.7727 0 1696000 -452.77334 -452.77334 2.1136502 -1.0050411 -2.5262757 9.8722674 -452.77334 0 1696100 -452.77336 -452.77336 -3.1383254 -4.7484694 -5.1092888 0.44278193 -452.77336 0 1696200 -452.77336 -452.77336 0.053906707 0.30635137 1.0738923 -1.2185235 -452.77336 0 1696300 -452.77336 -452.77336 -0.019659563 0.0062740162 -0.092583799 0.027331094 -452.77336 0 1696400 -452.77336 -452.77336 -0.0094045471 -0.074023257 0.11972876 -0.073919148 -452.77336 0 1696500 -452.77336 -452.77336 -0.047295281 -0.029653732 -0.044578736 -0.067653375 -452.77336 0 1696600 -452.77336 -452.77336 0.0018915192 2.2919278e-05 0.011318775 -0.0056671367 -452.77336 0 1696700 -452.77336 -452.77336 -4.8166507e-05 0.00029700455 -0.00068717555 0.00024567148 -452.77336 0 1696800 -452.77336 -452.77336 -5.4057432e-05 -0.00026931692 8.3923768e-05 2.3220857e-05 -452.77336 0 1696900 -452.77336 -452.77336 -6.655313e-07 3.4873245e-07 -2.1647461e-06 -1.8058022e-07 -452.77336 0 1697000 -452.77336 -452.77336 -1.6973257e-09 -5.8539355e-09 2.2396442e-08 -2.1634483e-08 -452.77336 0 1697100 -452.77336 -452.77336 -9.7446972e-09 -2.7935537e-08 1.5002043e-08 -1.6300598e-08 -452.77336 0 1697200 -452.77336 -452.77336 1.6553421e-09 4.7474843e-09 3.2314337e-09 -3.0128919e-09 -452.77336 0 1697203 -452.77336 -452.77336 -2.8045399e-09 -4.4245382e-09 -4.6915583e-09 7.0247673e-10 -452.77336 0 Loop time of 1.22383 on 1 procs for 1264 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 = -452.772704376 -452.773364065 -452.773364065 Force two-norm initial, final = 0.373383 7.38238e-12 Force max component initial, final = 0.347601 4.98914e-12 Final line search alpha, max atom move = 1 4.98914e-12 Iterations, force evaluations = 1264 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95559 | 0.95559 | 0.95559 | 0.0 | 78.08 Neigh | 0.096401 | 0.096401 | 0.096401 | 0.0 | 7.88 Comm | 0.039566 | 0.039566 | 0.039566 | 0.0 | 3.23 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.11 Other | | 0.1307 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 222 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697203 -452.80946 -452.80946 -188.9623 -48.347886 -106.85411 -411.68491 -452.80946 0 1697300 -452.8105 -452.8105 1.7551359 0.38712494 15.375524 -10.497241 -452.8105 0 1697400 -452.81051 -452.81051 -2.7266167 0.59733935 0.63963118 -9.4168207 -452.81051 0 1697500 -452.81051 -452.81051 -0.33088772 -3.0867311 0.94219981 1.1518682 -452.81051 0 1697600 -452.81051 -452.81051 0.16556516 0.15071995 0.23154246 0.11443308 -452.81051 0 1697700 -452.81051 -452.81051 -0.017435545 -0.046950389 0.024734546 -0.030090791 -452.81051 0 1697777 -452.81051 -452.81051 0.016507744 0.032742372 -0.0072713803 0.024052242 -452.81051 0 Loop time of 0.544657 on 1 procs for 574 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.80946291 -452.810511205 -452.810511205 Force two-norm initial, final = 0.471789 4.64436e-05 Force max component initial, final = 0.437807 3.48131e-05 Final line search alpha, max atom move = 1 3.48131e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39763 | 0.39763 | 0.39763 | 0.0 | 73.01 Neigh | 0.078493 | 0.078493 | 0.078493 | 0.0 | 14.41 Comm | 0.019604 | 0.019604 | 0.019604 | 0.0 | 3.60 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.11 Other | | 0.04826 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 176 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697777 -452.85203 -452.85203 -426.98938 -460.5678 -220.79389 -599.60645 -452.85203 0 1697800 -452.85409 -452.85409 133.92431 185.47146 192.08161 24.219851 -452.85409 0 1697900 -452.85437 -452.85437 -13.437727 0.38153305 -12.731041 -27.963673 -452.85437 0 1698000 -452.8544 -452.8544 -8.0996498 -4.6639764 -8.3856669 -11.249306 -452.8544 0 1698100 -452.8544 -452.8544 -0.022903248 -0.1559706 -0.22630162 0.31356247 -452.8544 0 1698200 -452.8544 -452.8544 -1.9826693 -0.5440797 -2.0123562 -3.3915722 -452.8544 0 1698300 -452.8544 -452.8544 0.0090363313 -0.049195394 0.10485648 -0.028552091 -452.8544 0 1698400 -452.8544 -452.8544 0.056519068 0.073614121 0.047723181 0.048219903 -452.8544 0 1698500 -452.8544 -452.8544 -0.0010195016 -0.00091092378 -0.0012076654 -0.00093991556 -452.8544 0 1698529 -452.8544 -452.8544 0.00046251546 0.0001952596 0.0016478629 -0.00045557611 -452.8544 0 Loop time of 0.714837 on 1 procs for 752 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.852033947 -452.854404719 -452.854404719 Force two-norm initial, final = 0.857559 3.42146e-06 Force max component initial, final = 0.63759 1.75159e-06 Final line search alpha, max atom move = 1 1.75159e-06 Iterations, force evaluations = 752 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52297 | 0.52297 | 0.52297 | 0.0 | 73.16 Neigh | 0.096844 | 0.096844 | 0.096844 | 0.0 | 13.55 Comm | 0.02687 | 0.02687 | 0.02687 | 0.0 | 3.76 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.11 Other | | 0.06721 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 210 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698529 -452.90703 -452.90703 -244.63133 -139.14982 -152.8217 -441.92247 -452.90703 0 1698600 -452.90967 -452.90967 7.2515568 61.207462 -135.82175 96.368957 -452.90967 0 1698700 -452.90981 -452.90981 5.7779698 7.1778588 7.7378468 2.4182038 -452.90981 0 1698800 -452.90983 -452.90983 -1.9474826 -1.1804958 -1.1863891 -3.4755628 -452.90983 0 1698900 -452.90984 -452.90984 -1.5175154 -2.5583484 -1.8178354 -0.17636228 -452.90984 0 1699000 -452.90984 -452.90984 0.22563359 0.20627293 -0.033355832 0.50398368 -452.90984 0 1699100 -452.90984 -452.90984 0.25994474 0.64179555 -0.69756621 0.83560489 -452.90984 0 1699200 -452.90984 -452.90984 0.04924416 0.20764284 -0.052681449 -0.007228909 -452.90984 0 1699300 -452.90984 -452.90984 0.0043487861 -0.00027339834 0.0068279362 0.0064918206 -452.90984 0 1699400 -452.90984 -452.90984 0.0019726294 0.0016220986 0.00016148751 0.0041343022 -452.90984 0 1699500 -452.90984 -452.90984 0.0074107189 0.001208331 0.0097523377 0.011271488 -452.90984 0 1699600 -452.90984 -452.90984 -0.0045543397 -0.0054398055 -0.0046784519 -0.0035447619 -452.90984 0 1699700 -452.90984 -452.90984 -8.5748891e-05 -3.5762882e-05 -0.00021695988 -4.5239161e-06 -452.90984 0 1699800 -452.90984 -452.90984 5.4058712e-07 -1.4516323e-07 1.0036977e-06 7.6322686e-07 -452.90984 0 1699900 -452.90984 -452.90984 -1.5260753e-08 -1.0085728e-08 -7.8033271e-08 4.2336741e-08 -452.90984 0 1700000 -452.90984 -452.90984 -5.7813483e-10 4.4759438e-09 -4.687754e-09 -1.5225943e-09 -452.90984 0 1700067 -452.90984 -452.90984 1.0755478e-08 9.7903311e-09 9.2643637e-09 1.3211739e-08 -452.90984 0 Loop time of 1.35512 on 1 procs for 1538 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 = -452.907034798 -452.90984443 -452.90984443 Force two-norm initial, final = 0.545764 2.18181e-11 Force max component initial, final = 0.469802 1.40477e-11 Final line search alpha, max atom move = 1 1.40477e-11 Iterations, force evaluations = 1538 3076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 76.31 Neigh | 0.13883 | 0.13883 | 0.13883 | 0.0 | 10.24 Comm | 0.048872 | 0.048872 | 0.048872 | 0.0 | 3.61 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.02 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.11 Other | | 0.1315 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 322 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700067 -452.97519 -452.97519 -487.65215 -186.18643 -115.36756 -1161.4025 -452.97519 0 1700100 -452.98022 -452.98022 -81.551713 -16.73433 -37.607603 -190.31321 -452.98022 0 1700200 -452.98094 -452.98094 -62.191001 -49.20557 -39.783281 -97.584151 -452.98094 0 1700300 -452.9811 -452.9811 -8.9170823 -2.1841357 6.9840565 -31.551168 -452.9811 0 1700400 -452.98111 -452.98111 0.21630498 -0.37250687 -0.45241583 1.4738376 -452.98111 0 1700500 -452.98113 -452.98113 -12.803201 -14.224508 -9.5529602 -14.632136 -452.98113 0 1700517 -452.98113 -452.98113 -0.21802415 -1.1220438 0.58637734 -0.11840598 -452.98113 0 Loop time of 0.536828 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.975193256 -452.981131578 -452.981131578 Force two-norm initial, final = 1.2756 0.00161774 Force max component initial, final = 1.23438 0.00119198 Final line search alpha, max atom move = 1 0.00119198 Iterations, force evaluations = 450 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32077 | 0.32077 | 0.32077 | 0.0 | 59.75 Neigh | 0.15043 | 0.15043 | 0.15043 | 0.0 | 28.02 Comm | 0.023016 | 0.023016 | 0.023016 | 0.0 | 4.29 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.10 Other | | 0.04198 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 349 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700517 -453.05239 -453.05239 -168.54709 92.090098 -27.983466 -569.74791 -453.05239 0 1700600 -453.05425 -453.05425 20.685057 27.452147 39.338208 -4.7351833 -453.05425 0 1700700 -453.05432 -453.05432 -1.8701343 -15.837838 -12.363587 22.591022 -453.05432 0 1700800 -453.05434 -453.05434 1.044302 0.29823133 -0.98859251 3.8232671 -453.05434 0 1700900 -453.05434 -453.05434 4.8919626 3.2904803 4.8531914 6.5322161 -453.05434 0 1701000 -453.05434 -453.05434 -1.7397889 -2.765955 0.12218142 -2.5755931 -453.05434 0 1701100 -453.05434 -453.05434 0.045370487 0.04851487 0.059598941 0.027997651 -453.05434 0 1701200 -453.05434 -453.05434 0.018394351 0.018228456 0.026104867 0.010849729 -453.05434 0 1701300 -453.05434 -453.05434 -0.0021776921 -0.0018662253 -0.0021099057 -0.0025569452 -453.05434 0 1701373 -453.05434 -453.05434 2.9588753e-06 2.1683815e-05 2.8091777e-05 -4.0898966e-05 -453.05434 0 Loop time of 0.827981 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.052388748 -453.054339294 -453.054339294 Force two-norm initial, final = 0.633718 5.84648e-08 Force max component initial, final = 0.605351 4.34669e-08 Final line search alpha, max atom move = 1 4.34669e-08 Iterations, force evaluations = 856 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60836 | 0.60836 | 0.60836 | 0.0 | 73.48 Neigh | 0.10785 | 0.10785 | 0.10785 | 0.0 | 13.03 Comm | 0.030852 | 0.030852 | 0.030852 | 0.0 | 3.73 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.11 Other | | 0.07984 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 248 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701373 -453.12096 -453.12096 115.0319 359.36279 175.35821 -189.6253 -453.12096 0 1701400 -453.12146 -453.12146 45.584032 59.574146 64.457238 12.720712 -453.12146 0 1701500 -453.12153 -453.12153 -3.62783 -2.0508276 -1.7165231 -7.1161391 -453.12153 0 1701600 -453.12154 -453.12154 0.28523462 0.30888095 -0.53179046 1.0786134 -453.12154 0 1701700 -453.12154 -453.12154 0.23741254 0.81376779 0.37894981 -0.48047998 -453.12154 0 1701800 -453.12154 -453.12154 -0.0073903622 -0.014588568 -0.030458825 0.022876306 -453.12154 0 1701900 -453.12154 -453.12154 -0.00082663054 -0.0005247287 -0.00032884176 -0.0016263212 -453.12154 0 1701993 -453.12154 -453.12154 0.00032852611 0.00045363794 0.00040744995 0.00012449042 -453.12154 0 Loop time of 0.591349 on 1 procs for 620 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 = -453.120961433 -453.121541205 -453.121541205 Force two-norm initial, final = 0.47902 2.67785e-06 Force max component initial, final = 0.381775 6.10803e-07 Final line search alpha, max atom move = 1 6.10803e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42494 | 0.42494 | 0.42494 | 0.0 | 71.86 Neigh | 0.087736 | 0.087736 | 0.087736 | 0.0 | 14.84 Comm | 0.022516 | 0.022516 | 0.022516 | 0.0 | 3.81 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.11 Other | | 0.05538 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 194 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701993 -453.17859 -453.17859 120.60645 250.28227 -52.919457 164.45654 -453.17859 0 1702000 -453.17887 -453.17887 -57.159688 -35.130813 -46.19148 -90.156771 -453.17887 0 1702100 -453.17889 -453.17889 3.4589594 -3.5864891 9.6669968 4.2963704 -453.17889 0 1702200 -453.1789 -453.1789 0.5068426 -0.37237788 0.59097122 1.3019345 -453.1789 0 1702300 -453.1789 -453.1789 0.17107468 0.037963312 0.20664541 0.26861532 -453.1789 0 1702359 -453.1789 -453.1789 -0.0012638297 -0.00014588241 0.00053904878 -0.0041846555 -453.1789 0 Loop time of 0.326983 on 1 procs for 366 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 = -453.178593351 -453.17889681 -453.17889681 Force two-norm initial, final = 0.332384 1.2714e-05 Force max component initial, final = 0.265899 4.44572e-06 Final line search alpha, max atom move = 1 4.44572e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24985 | 0.24985 | 0.24985 | 0.0 | 76.41 Neigh | 0.032294 | 0.032294 | 0.032294 | 0.0 | 9.88 Comm | 0.011947 | 0.011947 | 0.011947 | 0.0 | 3.65 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.12 Other | | 0.03244 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702359 -453.22164 -453.22164 196.54819 253.50367 -23.299164 359.44008 -453.22164 0 1702400 -453.22193 -453.22193 2.6938968 -1.2228582 -2.2089701 11.513519 -453.22193 0 1702500 -453.22194 -453.22194 -2.7347167 -3.3750572 -4.0646582 -0.76443487 -453.22194 0 1702600 -453.22194 -453.22194 -14.112633 -9.1393052 -6.3960502 -26.802543 -453.22194 0 1702700 -453.22195 -453.22195 -0.6607535 -0.33635607 0.16551871 -1.8114231 -453.22195 0 1702800 -453.22195 -453.22195 0.6515387 -0.05793847 -0.094525196 2.1070798 -453.22195 0 1702900 -453.22195 -453.22195 2.7336231 3.5000035 3.9014588 0.79940699 -453.22195 0 1703000 -453.22195 -453.22195 0.80627212 0.78238007 0.73290959 0.9035267 -453.22195 0 1703084 -453.22195 -453.22195 -0.027562409 -0.039224691 -0.031856801 -0.011605736 -453.22195 0 Loop time of 0.665929 on 1 procs for 725 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 = -453.221636934 -453.221951292 -453.221951292 Force two-norm initial, final = 0.473214 5.66274e-05 Force max component initial, final = 0.381891 4.16717e-05 Final line search alpha, max atom move = 1 4.16717e-05 Iterations, force evaluations = 725 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49203 | 0.49203 | 0.49203 | 0.0 | 73.89 Neigh | 0.084737 | 0.084737 | 0.084737 | 0.0 | 12.72 Comm | 0.024923 | 0.024923 | 0.024923 | 0.0 | 3.74 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.11 Other | | 0.06335 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 212 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703084 -453.23603 -453.23603 -54.548769 -14.070259 8.3479873 -157.92404 -453.23603 0 1703100 -453.23608 -453.23608 69.953058 74.668586 77.30319 57.887399 -453.23608 0 1703200 -453.2361 -453.2361 0.5370445 7.8726312 -0.1616849 -6.0998128 -453.2361 0 1703300 -453.2361 -453.2361 1.0797587 2.803907 -0.23020636 0.66557551 -453.2361 0 1703400 -453.2361 -453.2361 -0.10409865 -0.11391514 -0.067707744 -0.13067307 -453.2361 0 1703500 -453.2361 -453.2361 0.00050739186 -0.019689155 -0.0028779251 0.024089256 -453.2361 0 1703600 -453.2361 -453.2361 0.005917207 0.0028035566 0.0019784403 0.012969624 -453.2361 0 1703700 -453.2361 -453.2361 0.0045731211 0.004724051 0.0044511159 0.0045441962 -453.2361 0 1703784 -453.2361 -453.2361 -0.0025798059 -0.0038045429 -0.0037751206 -0.00015975421 -453.2361 0 Loop time of 0.690004 on 1 procs for 700 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 = -453.236025885 -453.236102415 -453.236102415 Force two-norm initial, final = 0.170519 7.16398e-06 Force max component initial, final = 0.167795 4.0421e-06 Final line search alpha, max atom move = 1 4.0421e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50161 | 0.50161 | 0.50161 | 0.0 | 72.70 Neigh | 0.068296 | 0.068296 | 0.068296 | 0.0 | 9.90 Comm | 0.022421 | 0.022421 | 0.022421 | 0.0 | 3.25 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.11 Other | | 0.09678 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 88 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 : 1703784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703784 -453.22103 -453.22103 302.69905 114.08409 227.86328 566.14979 -453.22103 0 1703800 -453.22153 -453.22153 -1.9772997 -16.288755 -14.784028 25.140883 -453.22153 0 1703900 -453.22176 -453.22176 -13.295017 3.1113232 -27.960956 -15.035418 -453.22176 0 1704000 -453.22179 -453.22179 7.0011179 -6.8531279 5.5263485 22.330133 -453.22179 0 1704100 -453.22179 -453.22179 1.1630662 1.5085584 1.7336001 0.2470401 -453.22179 0 1704200 -453.22179 -453.22179 0.65725538 0.23604757 0.86612312 0.86959545 -453.22179 0 1704300 -453.22179 -453.22179 -6.308941 -1.2015058 -6.617327 -11.10799 -453.22179 0 1704400 -453.22179 -453.22179 0.52595327 0.57504393 0.64045268 0.36236322 -453.22179 0 1704500 -453.22179 -453.22179 -0.00035160829 -0.0092768257 -0.0028181851 0.011040186 -453.22179 0 1704600 -453.22179 -453.22179 4.1428241e-05 9.5045183e-05 4.6862164e-05 -1.7622624e-05 -453.22179 0 1704700 -453.22179 -453.22179 8.1561074e-07 -5.5610677e-07 8.3197911e-07 2.1709599e-06 -453.22179 0 1704800 -453.22179 -453.22179 8.3566542e-08 1.7265636e-07 1.5331455e-07 -7.5271285e-08 -453.22179 0 1704900 -453.22179 -453.22179 8.2442619e-09 -2.9546222e-08 -4.9070142e-09 5.9186022e-08 -453.22179 0 1704981 -453.22179 -453.22179 2.7868465e-08 -9.8086933e-10 4.0943957e-08 4.3642307e-08 -453.22179 0 Loop time of 1.08108 on 1 procs for 1197 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 = -453.221028518 -453.221792713 -453.221792713 Force two-norm initial, final = 0.666101 6.39253e-11 Force max component initial, final = 0.601519 4.63637e-11 Final line search alpha, max atom move = 1 4.63637e-11 Iterations, force evaluations = 1197 2423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82483 | 0.82483 | 0.82483 | 0.0 | 76.30 Neigh | 0.10728 | 0.10728 | 0.10728 | 0.0 | 9.92 Comm | 0.039438 | 0.039438 | 0.039438 | 0.0 | 3.65 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.12 Other | | 0.108 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 252 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704981 -453.18018 -453.18018 -249.355 -257.25262 -130.73089 -360.08149 -453.18018 0 1705000 -453.18044 -453.18044 7.4970429 14.903717 13.309624 -5.7222123 -453.18044 0 1705100 -453.18067 -453.18067 5.8711778 2.3351065 5.860446 9.4179809 -453.18067 0 1705200 -453.18071 -453.18071 -4.0360876 -6.8008997 0.38125179 -5.688615 -453.18071 0 1705300 -453.18071 -453.18071 -0.54920033 -3.6025772 -3.0736704 5.0286466 -453.18071 0 1705400 -453.18071 -453.18071 -4.2619322 -0.8539373 -7.3856013 -4.5462579 -453.18071 0 1705500 -453.18072 -453.18072 -5.2221822 -3.408067 -6.090931 -6.1675487 -453.18072 0 1705600 -453.18072 -453.18072 -1.1139719 -2.1251817 -1.5969878 0.38025366 -453.18072 0 1705700 -453.18072 -453.18072 -0.33306024 -0.43295748 -0.37194081 -0.19428243 -453.18072 0 1705800 -453.18072 -453.18072 0.0030030176 0.003703315 0.0018333516 0.0034723862 -453.18072 0 1705900 -453.18072 -453.18072 8.9658297e-05 0.00025896393 -0.00036211554 0.00037212651 -453.18072 0 1705901 -453.18072 -453.18072 -0.0055155768 -0.0043512805 -0.0064021725 -0.0057932774 -453.18072 0 Loop time of 0.907276 on 1 procs for 920 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 = -453.18018392 -453.180716627 -453.180716627 Force two-norm initial, final = 0.493632 1.0321e-05 Force max component initial, final = 0.382618 6.8012e-06 Final line search alpha, max atom move = 1 6.8012e-06 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65894 | 0.65894 | 0.65894 | 0.0 | 72.63 Neigh | 0.12594 | 0.12594 | 0.12594 | 0.0 | 13.88 Comm | 0.034567 | 0.034567 | 0.034567 | 0.0 | 3.81 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.11 Other | | 0.08662 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 279 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705901 -453.13001 -453.13001 -234.63391 -318.93433 -193.8819 -191.08549 -453.13001 0 1706000 -453.13024 -453.13024 -11.743399 -8.5501422 -4.3531177 -22.326938 -453.13024 0 1706100 -453.13025 -453.13025 3.9221623 3.2702406 3.0569489 5.4392972 -453.13025 0 1706200 -453.13025 -453.13025 1.856573 1.9280679 1.9012623 1.7403887 -453.13025 0 1706243 -453.13025 -453.13025 -0.011702093 -0.053964086 -0.073884851 0.092742658 -453.13025 0 Loop time of 0.360031 on 1 procs for 342 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 = -453.130010981 -453.130249115 -453.130249115 Force two-norm initial, final = 0.450601 0.000165032 Force max component initial, final = 0.338842 9.85218e-05 Final line search alpha, max atom move = 1 9.85218e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2624 | 0.2624 | 0.2624 | 0.0 | 72.88 Neigh | 0.056572 | 0.056572 | 0.056572 | 0.0 | 15.71 Comm | 0.011281 | 0.011281 | 0.011281 | 0.0 | 3.13 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.10 Other | | 0.02938 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 1706243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706243 -453.06835 -453.06835 51.322233 -120.31103 28.751513 245.52622 -453.06835 0 1706300 -453.06924 -453.06924 56.596049 55.336734 85.480567 28.970846 -453.06924 0 1706400 -453.06926 -453.06926 -1.0666447 -0.36956594 -0.0034578555 -2.8269103 -453.06926 0 1706500 -453.06926 -453.06926 -2.9707492 -0.72864129 -6.9676278 -1.2159785 -453.06926 0 1706600 -453.06926 -453.06926 -0.0080997723 0.15790301 -0.045993665 -0.13620866 -453.06926 0 1706700 -453.06926 -453.06926 -0.051261956 -0.07395937 -0.12034474 0.040518237 -453.06926 0 1706800 -453.06926 -453.06926 -0.00020287194 -0.00023408773 -0.00025178792 -0.00012274018 -453.06926 0 1706900 -453.06926 -453.06926 -2.3461737e-06 -1.8756124e-06 -1.8445139e-06 -3.3183948e-06 -453.06926 0 1707000 -453.06926 -453.06926 7.0874304e-08 1.3530201e-07 5.9001785e-08 1.8319112e-08 -453.06926 0 1707100 -453.06926 -453.06926 1.6948338e-08 1.6800547e-08 1.7101005e-08 1.6943461e-08 -453.06926 0 1707181 -453.06926 -453.06926 2.1873195e-08 2.8063656e-08 1.605826e-08 2.1497667e-08 -453.06926 0 Loop time of 0.846948 on 1 procs for 938 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 = -453.06835087 -453.069264059 -453.069264059 Force two-norm initial, final = 0.320447 4.18342e-11 Force max component initial, final = 0.260822 2.9818e-11 Final line search alpha, max atom move = 1 2.9818e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66271 | 0.66271 | 0.66271 | 0.0 | 78.25 Neigh | 0.067853 | 0.067853 | 0.067853 | 0.0 | 8.01 Comm | 0.029943 | 0.029943 | 0.029943 | 0.0 | 3.54 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.12 Other | | 0.08525 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 158 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707181 -452.9995 -452.9995 178.76717 -37.723598 125.18042 448.84468 -452.9995 0 1707200 -453.00095 -453.00095 61.343686 43.682738 -13.424328 153.77265 -453.00095 0 1707300 -453.00107 -453.00107 -1.4385623 15.106526 17.638235 -37.060448 -453.00107 0 1707400 -453.00108 -453.00108 0.82095188 0.18277249 1.0503183 1.2297649 -453.00108 0 1707500 -453.00108 -453.00108 -0.13416296 -0.39330849 -0.029308449 0.020128061 -453.00108 0 1707600 -453.00108 -453.00108 0.00038790522 0.00030034356 -0.0018605176 0.0027238898 -453.00108 0 1707700 -453.00108 -453.00108 0.00079400962 -0.0012408006 0.0012959151 0.0023269144 -453.00108 0 1707800 -453.00108 -453.00108 0.00058074174 0.0010670393 -0.0010850733 0.0017602593 -453.00108 0 1707900 -453.00108 -453.00108 3.4964447e-06 9.5353607e-05 -8.0047418e-05 -4.8168553e-06 -453.00108 0 1708000 -453.00108 -453.00108 -8.1665427e-09 -5.0938214e-08 4.7405676e-08 -2.096709e-08 -453.00108 0 1708093 -453.00108 -453.00108 -2.9393305e-08 -3.2230366e-08 -2.6021801e-08 -2.9927747e-08 -453.00108 0 Loop time of 0.78703 on 1 procs for 912 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 = -452.999496956 -453.001076719 -453.001076719 Force two-norm initial, final = 0.52406 5.49605e-11 Force max component initial, final = 0.476827 3.42484e-11 Final line search alpha, max atom move = 1 3.42484e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62508 | 0.62508 | 0.62508 | 0.0 | 79.42 Neigh | 0.053815 | 0.053815 | 0.053815 | 0.0 | 6.84 Comm | 0.027479 | 0.027479 | 0.027479 | 0.0 | 3.49 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.12 Other | | 0.07956 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 132 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708093 -453.04516 -453.04516 -122.56958 -113.36053 75.306421 -329.65462 -453.04516 0 1708100 -453.04536 -453.04536 -254.87857 -327.36086 -301.00328 -136.27157 -453.04536 0 1708200 -453.04608 -453.04608 -20.272436 -10.168364 -31.993704 -18.655239 -453.04608 0 1708300 -453.04609 -453.04609 -11.876115 -3.8421259 -12.675614 -19.110606 -453.04609 0 1708400 -453.0461 -453.0461 0.022642179 -0.15106243 -0.33263437 0.55162334 -453.0461 0 1708500 -453.0461 -453.0461 -0.00767693 -0.023702906 0.0031023638 -0.0024302476 -453.0461 0 1708561 -453.0461 -453.0461 -0.065675596 -0.014688643 -0.11106369 -0.071274461 -453.0461 0 Loop time of 0.49463 on 1 procs for 468 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 = -453.045161574 -453.04609988 -453.04609988 Force two-norm initial, final = 0.396156 0.000143901 Force max component initial, final = 0.350241 0.000117972 Final line search alpha, max atom move = 1 0.000117972 Iterations, force evaluations = 468 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33212 | 0.33212 | 0.33212 | 0.0 | 67.14 Neigh | 0.0993 | 0.0993 | 0.0993 | 0.0 | 20.08 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 3.95 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.10 Other | | 0.0431 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 226 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708561 -452.97809 -452.97809 136.02308 8.7392325 -32.624333 431.95435 -452.97809 0 1708600 -452.97949 -452.97949 -56.594691 -40.662259 -96.808939 -32.312874 -452.97949 0 1708700 -452.97955 -452.97955 1.2809252 3.2881991 3.6809924 -3.126416 -452.97955 0 1708800 -452.97956 -452.97956 0.75849938 0.30778381 -0.7450413 2.7127556 -452.97956 0 1708900 -452.97956 -452.97956 0.039585907 -0.041103112 -0.018018481 0.17787932 -452.97956 0 1709000 -452.97956 -452.97956 -0.071562162 -0.11019763 0.059250926 -0.16373978 -452.97956 0 1709100 -452.97956 -452.97956 -0.037601277 -0.003168928 -0.078634089 -0.031000813 -452.97956 0 1709200 -452.97956 -452.97956 -0.0077156773 -0.015096393 -0.00079505318 -0.0072555851 -452.97956 0 1709300 -452.97956 -452.97956 -0.014748608 -0.014129252 -0.014280083 -0.015836488 -452.97956 0 1709400 -452.97956 -452.97956 1.9127426e-06 1.7333669e-06 8.6657927e-07 3.1382817e-06 -452.97956 0 1709500 -452.97956 -452.97956 -3.5557719e-08 3.574278e-08 -1.5160519e-07 9.1892508e-09 -452.97956 0 1709501 -452.97956 -452.97956 1.155054e-08 1.7544979e-07 3.0484411e-08 -1.7128258e-07 -452.97956 0 Loop time of 0.87294 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.978089205 -452.979561745 -452.979561745 Force two-norm initial, final = 0.485133 2.64188e-10 Force max component initial, final = 0.458886 1.86425e-10 Final line search alpha, max atom move = 1 1.86425e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65957 | 0.65957 | 0.65957 | 0.0 | 75.56 Neigh | 0.097179 | 0.097179 | 0.097179 | 0.0 | 11.13 Comm | 0.031209 | 0.031209 | 0.031209 | 0.0 | 3.58 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.12 Other | | 0.0838 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 208 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709501 -452.91467 -452.91467 251.91775 194.45241 32.113061 529.18777 -452.91467 0 1709600 -452.91652 -452.91652 56.519449 23.65496 123.88223 22.021157 -452.91652 0 1709700 -452.91656 -452.91656 6.515564 1.6203138 6.0393745 11.887004 -452.91656 0 1709800 -452.91657 -452.91657 -0.20767343 -0.58120215 -0.61805226 0.57623412 -452.91657 0 1709900 -452.91657 -452.91657 -0.43722714 -0.22912842 -0.47642198 -0.60613102 -452.91657 0 1710000 -452.91657 -452.91657 -0.45637015 -0.73409907 -0.49826227 -0.1367491 -452.91657 0 1710100 -452.91657 -452.91657 -0.029117068 -0.010056275 -0.055175657 -0.022119271 -452.91657 0 1710148 -452.91657 -452.91657 -0.024224346 -0.0062786199 -0.037908093 -0.028486324 -452.91657 0 Loop time of 0.609508 on 1 procs for 647 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 = -452.914673902 -452.916567823 -452.916567823 Force two-norm initial, final = 0.623225 6.05207e-05 Force max component initial, final = 0.56224 4.02877e-05 Final line search alpha, max atom move = 1 4.02877e-05 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44 | 0.44 | 0.44 | 0.0 | 72.19 Neigh | 0.090537 | 0.090537 | 0.090537 | 0.0 | 14.85 Comm | 0.022739 | 0.022739 | 0.022739 | 0.0 | 3.73 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.11 Other | | 0.05545 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 220 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710148 -452.86667 -452.86667 339.24574 367.2513 82.820009 567.66593 -452.86667 0 1710200 -452.86848 -452.86848 -6.9693505 22.718195 27.866919 -71.493166 -452.86848 0 1710300 -452.86861 -452.86861 1.2486894 7.676829 2.2873332 -6.2180939 -452.86861 0 1710400 -452.86862 -452.86862 -0.90162863 -0.76105877 -0.74187553 -1.2019516 -452.86862 0 1710500 -452.86862 -452.86862 -0.44309648 -0.2234898 -0.24597581 -0.85982385 -452.86862 0 1710600 -452.86862 -452.86862 0.11448451 0.35530512 0.038702932 -0.050554532 -452.86862 0 1710654 -452.86862 -452.86862 -0.032298903 -0.020820071 -0.031834106 -0.044242531 -452.86862 0 Loop time of 0.528666 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.866673451 -452.868618861 -452.868618861 Force two-norm initial, final = 0.743131 8.37397e-05 Force max component initial, final = 0.603223 4.70124e-05 Final line search alpha, max atom move = 1 4.70124e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36202 | 0.36202 | 0.36202 | 0.0 | 68.48 Neigh | 0.097821 | 0.097821 | 0.097821 | 0.0 | 18.50 Comm | 0.020742 | 0.020742 | 0.020742 | 0.0 | 3.92 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.11 Other | | 0.04742 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 207 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710654 -452.82568 -452.82568 154.48556 31.589681 10.739932 421.12707 -452.82568 0 1710700 -452.82657 -452.82657 -52.314472 -59.92933 -56.731312 -40.282774 -452.82657 0 1710800 -452.82662 -452.82662 0.24410649 -1.0707253 -6.7767173 8.579762 -452.82662 0 1710900 -452.82664 -452.82664 -0.89918222 -1.4973719 0.2848331 -1.4850079 -452.82664 0 1711000 -452.82664 -452.82664 -0.023213861 -0.022248929 -0.039321446 -0.0080712088 -452.82664 0 1711090 -452.82664 -452.82664 -0.060757399 -0.067529457 -0.12290155 0.0081588062 -452.82664 0 Loop time of 0.454153 on 1 procs for 436 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 = -452.825675845 -452.826637984 -452.826637984 Force two-norm initial, final = 0.463101 0.000162335 Force max component initial, final = 0.447596 0.000130649 Final line search alpha, max atom move = 1 0.000130649 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3107 | 0.3107 | 0.3107 | 0.0 | 68.41 Neigh | 0.084564 | 0.084564 | 0.084564 | 0.0 | 18.62 Comm | 0.018048 | 0.018048 | 0.018048 | 0.0 | 3.97 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.11 Other | | 0.04028 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 191 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711090 -452.7906 -452.7906 171.03703 94.816585 17.232591 401.06193 -452.7906 0 1711100 -452.79111 -452.79111 -6.5650381 -19.38846 -23.493096 23.186442 -452.79111 0 1711200 -452.79137 -452.79137 5.9716711 -12.192072 2.3258038 27.781282 -452.79137 0 1711300 -452.79138 -452.79138 -0.92310618 -1.3306998 0.37118274 -1.8098015 -452.79138 0 1711400 -452.79138 -452.79138 0.022627274 -0.19713678 0.032374793 0.23264381 -452.79138 0 1711500 -452.79138 -452.79138 -0.37473333 0.2531926 -0.62505969 -0.75233291 -452.79138 0 1711600 -452.79138 -452.79138 -0.0076729541 -0.011328913 -0.0010108521 -0.010679097 -452.79138 0 1711700 -452.79138 -452.79138 -0.00054308287 -1.2588068e-05 -0.0011868143 -0.00042984626 -452.79138 0 1711800 -452.79138 -452.79138 -3.6394933e-05 -0.00011492325 9.688604e-05 -9.1147588e-05 -452.79138 0 1711900 -452.79138 -452.79138 4.2955691e-07 6.3608308e-06 9.0787452e-06 -1.4150905e-05 -452.79138 0 1712000 -452.79138 -452.79138 1.0797517e-08 -1.1075709e-07 8.0566708e-08 6.258293e-08 -452.79138 0 1712056 -452.79138 -452.79138 -6.3080809e-09 -3.508733e-09 -1.61609e-08 7.4539045e-10 -452.79138 0 Loop time of 0.868965 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.790603624 -452.79138163 -452.79138163 Force two-norm initial, final = 0.448593 2.10609e-11 Force max component initial, final = 0.426316 1.71821e-11 Final line search alpha, max atom move = 1 1.71821e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66793 | 0.66793 | 0.66793 | 0.0 | 76.87 Neigh | 0.085268 | 0.085268 | 0.085268 | 0.0 | 9.81 Comm | 0.030667 | 0.030667 | 0.030667 | 0.0 | 3.53 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.12 Other | | 0.08391 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 193 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712056 -452.76729 -452.76729 354.68767 499.91591 48.351681 515.79543 -452.76729 0 1712100 -452.76846 -452.76846 111.95417 55.999943 131.46526 148.39731 -452.76846 0 1712200 -452.76862 -452.76862 6.805013 7.0799564 -6.2711931 19.606276 -452.76862 0 1712300 -452.76863 -452.76863 0.63597005 -1.0983193 -1.8075659 4.8137952 -452.76863 0 1712400 -452.76863 -452.76863 1.054362 3.6517305 -3.1315836 2.6429392 -452.76863 0 1712500 -452.76863 -452.76863 0.20090719 -0.064147244 0.27129762 0.39557119 -452.76863 0 1712600 -452.76863 -452.76863 -0.13098851 -0.17358177 -0.12783446 -0.091549294 -452.76863 0 1712700 -452.76863 -452.76863 -0.011344917 -0.016557016 -0.0063677035 -0.01111003 -452.76863 0 1712800 -452.76863 -452.76863 -6.1571262e-05 -0.0064993073 0.0051138421 0.0012007514 -452.76863 0 1712900 -452.76863 -452.76863 3.9453172e-06 0.00014699985 7.577289e-05 -0.00021093679 -452.76863 0 1713000 -452.76863 -452.76863 5.2682567e-07 4.5985378e-06 -1.5864065e-06 -1.4316543e-06 -452.76863 0 1713100 -452.76863 -452.76863 -2.7678156e-08 -2.9788266e-08 -1.0326625e-07 5.0020045e-08 -452.76863 0 1713170 -452.76863 -452.76863 3.2972381e-08 2.7981697e-08 2.1396229e-08 4.9539217e-08 -452.76863 0 Loop time of 1.03073 on 1 procs for 1114 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 = -452.767293304 -452.768633199 -452.768633199 Force two-norm initial, final = 0.772588 7.48656e-11 Force max component initial, final = 0.54834 5.26654e-11 Final line search alpha, max atom move = 1 5.26654e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80023 | 0.80023 | 0.80023 | 0.0 | 77.64 Neigh | 0.092074 | 0.092074 | 0.092074 | 0.0 | 8.93 Comm | 0.035996 | 0.035996 | 0.035996 | 0.0 | 3.49 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.12 Other | | 0.101 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 212 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713170 -452.76415 -452.76415 264.35068 136.42393 86.765623 569.86248 -452.76415 0 1713200 -452.76554 -452.76554 -57.489849 10.533406 -43.052842 -139.95011 -452.76554 0 1713300 -452.76588 -452.76588 -67.368264 -71.008462 -96.571713 -34.524616 -452.76588 0 1713400 -452.76591 -452.76591 7.3505258 0.57173967 13.564279 7.9155585 -452.76591 0 1713500 -452.76596 -452.76596 4.2917133 2.8497622 1.8011101 8.2242676 -452.76596 0 1713600 -452.76596 -452.76596 -1.6237327 -1.0191688 -1.0879205 -2.7641089 -452.76596 0 1713700 -452.76596 -452.76596 0.27486753 1.311794 1.8382974 -2.3254887 -452.76596 0 1713800 -452.76596 -452.76596 -0.018134052 -0.010101152 -0.12114542 0.076844419 -452.76596 0 1713900 -452.76596 -452.76596 0.016930378 0.039824222 -0.01684464 0.027811552 -452.76596 0 1713907 -452.76596 -452.76596 -0.013787686 -0.036714394 0.032839712 -0.037488376 -452.76596 0 Loop time of 0.832986 on 1 procs for 737 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 = -452.764145228 -452.765959686 -452.765959686 Force two-norm initial, final = 0.634329 6.93842e-05 Force max component initial, final = 0.605975 3.98543e-05 Final line search alpha, max atom move = 1 3.98543e-05 Iterations, force evaluations = 737 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56958 | 0.56958 | 0.56958 | 0.0 | 68.38 Neigh | 0.16271 | 0.16271 | 0.16271 | 0.0 | 19.53 Comm | 0.031129 | 0.031129 | 0.031129 | 0.0 | 3.74 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.10 Other | | 0.06859 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 364 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713907 -452.76851 -452.76851 -94.240103 -281.51991 2.6719114 -3.8723084 -452.76851 0 1714000 -452.76966 -452.76966 20.320877 -1.2212401 26.420583 35.76329 -452.76966 0 1714100 -452.76984 -452.76984 -4.0076482 -5.8177072 -5.829158 -0.37607933 -452.76984 0 1714200 -452.76985 -452.76985 4.8654025 6.0436606 6.5346673 2.0178797 -452.76985 0 1714300 -452.76985 -452.76985 0.10170158 -0.10945766 -0.12691636 0.54147877 -452.76985 0 1714400 -452.76985 -452.76985 0.54274763 0.4806639 0.60959122 0.53798779 -452.76985 0 1714500 -452.76985 -452.76985 -0.2302442 -0.12551532 -0.13061232 -0.43460496 -452.76985 0 1714600 -452.76985 -452.76985 -0.0067369407 -0.0070917031 -0.01569089 0.002571771 -452.76985 0 1714700 -452.76985 -452.76985 2.9064491e-06 5.3730839e-05 -2.8151078e-05 -1.6860414e-05 -452.76985 0 1714800 -452.76985 -452.76985 6.6730026e-08 1.9403694e-07 -5.8387579e-08 6.454072e-08 -452.76985 0 1714817 -452.76985 -452.76985 -1.1627649e-06 -1.4657535e-06 -6.9197687e-07 -1.3305643e-06 -452.76985 0 Loop time of 1.004 on 1 procs for 910 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 = -452.768512924 -452.769848428 -452.769848428 Force two-norm initial, final = 0.309569 2.32453e-09 Force max component initial, final = 0.299438 1.55932e-09 Final line search alpha, max atom move = 1 1.55932e-09 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7326 | 0.7326 | 0.7326 | 0.0 | 72.97 Neigh | 0.15271 | 0.15271 | 0.15271 | 0.0 | 15.21 Comm | 0.034923 | 0.034923 | 0.034923 | 0.0 | 3.48 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.10 Other | | 0.08252 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 341 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714817 -452.78786 -452.78786 -304.88439 -367.21526 -61.051631 -486.38628 -452.78786 0 1714900 -452.78888 -452.78888 7.3501303 1.6138112 1.4280525 19.008527 -452.78888 0 1715000 -452.78893 -452.78893 -5.365019 2.2157398 -7.2759152 -11.034882 -452.78893 0 1715100 -452.78893 -452.78893 0.46690375 0.93769385 1.2199291 -0.75691176 -452.78893 0 1715200 -452.78894 -452.78894 -2.5240434 -2.0879348 -1.930326 -3.5538693 -452.78894 0 1715300 -452.78894 -452.78894 -0.011950568 0.041137923 -0.027122351 -0.049867277 -452.78894 0 1715400 -452.78894 -452.78894 0.010008875 -0.018882234 0.019054283 0.029854577 -452.78894 0 1715500 -452.78894 -452.78894 0.0040019904 0.0098832248 0.00259933 -0.00047658353 -452.78894 0 1715600 -452.78894 -452.78894 0.00037481448 -3.577394e-05 -0.0017464216 0.0029066389 -452.78894 0 1715700 -452.78894 -452.78894 3.5426982e-06 3.5284697e-05 -1.3987798e-05 -1.0668804e-05 -452.78894 0 1715800 -452.78894 -452.78894 4.009723e-08 1.1994662e-07 5.6003347e-07 -5.596884e-07 -452.78894 0 1715900 -452.78894 -452.78894 -2.7210381e-08 -2.5433846e-08 -3.2186359e-08 -2.4010936e-08 -452.78894 0 1715953 -452.78894 -452.78894 -2.5237838e-09 8.5501673e-09 -3.0135104e-09 -1.3108008e-08 -452.78894 0 Loop time of 1.11774 on 1 procs for 1136 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 = -452.787859618 -452.788938165 -452.788938165 Force two-norm initial, final = 0.659279 1.7266e-11 Force max component initial, final = 0.517317 1.39417e-11 Final line search alpha, max atom move = 1 1.39417e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83699 | 0.83699 | 0.83699 | 0.0 | 74.88 Neigh | 0.11465 | 0.11465 | 0.11465 | 0.0 | 10.26 Comm | 0.067666 | 0.067666 | 0.067666 | 0.0 | 6.05 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.11 Other | | 0.09703 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 264 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715953 -452.8149 -452.8149 -113.73271 -66.046361 -13.340414 -261.81137 -452.8149 0 1716000 -452.81533 -452.81533 4.6335384 -7.411314 1.2830212 20.028908 -452.81533 0 1716100 -452.81536 -452.81536 0.017211799 -0.2219436 -0.83461831 1.1081973 -452.81536 0 1716200 -452.81536 -452.81536 0.06410918 0.093268039 0.1803977 -0.081338202 -452.81536 0 1716300 -452.81536 -452.81536 -0.025166605 -0.031980714 -0.047982251 0.0044631504 -452.81536 0 1716400 -452.81536 -452.81536 0.00071539242 0.0018971074 0.00024981421 -7.4439754e-07 -452.81536 0 1716500 -452.81536 -452.81536 5.9874414e-06 -3.0346594e-05 4.6186058e-05 2.1228604e-06 -452.81536 0 1716587 -452.81536 -452.81536 -7.8309619e-07 1.7725127e-07 -1.6554702e-06 -8.7106968e-07 -452.81536 0 Loop time of 0.65218 on 1 procs for 634 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 = -452.814895106 -452.81535684 -452.81535684 Force two-norm initial, final = 0.298758 4.23663e-09 Force max component initial, final = 0.278411 1.76022e-09 Final line search alpha, max atom move = 1 1.76022e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52139 | 0.52139 | 0.52139 | 0.0 | 79.95 Neigh | 0.056115 | 0.056115 | 0.056115 | 0.0 | 8.60 Comm | 0.019919 | 0.019919 | 0.019919 | 0.0 | 3.05 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.10 Other | | 0.05398 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 126 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716587 -452.84507 -452.84507 -95.052998 41.261385 -16.876956 -309.54342 -452.84507 0 1716600 -452.84553 -452.84553 72.231144 122.69226 123.67092 -29.669749 -452.84553 0 1716700 -452.8457 -452.8457 -12.060519 -13.245927 -16.674259 -6.2613714 -452.8457 0 1716800 -452.84571 -452.84571 0.01222989 -0.23039252 0.23037347 0.036708714 -452.84571 0 1716900 -452.84571 -452.84571 -2.4774971 -2.7714233 -2.0264348 -2.6346331 -452.84571 0 1717000 -452.84571 -452.84571 -0.082367644 -0.93099201 0.076888498 0.60700058 -452.84571 0 1717100 -452.84571 -452.84571 0.019643187 -0.036523799 0.087796502 0.0076568565 -452.84571 0 1717200 -452.84571 -452.84571 0.00018771697 -0.0020667322 -0.00016836258 0.0027982457 -452.84571 0 1717300 -452.84571 -452.84571 0.00034549982 0.00031907499 0.00015604092 0.00056138355 -452.84571 0 1717400 -452.84571 -452.84571 1.3803379e-06 9.1550918e-07 1.5365932e-06 1.6889114e-06 -452.84571 0 1717500 -452.84571 -452.84571 1.3257239e-08 -1.2048888e-08 4.1970394e-08 9.8502119e-09 -452.84571 0 1717600 -452.84571 -452.84571 3.913666e-09 4.4191592e-09 5.6881033e-09 1.6337357e-09 -452.84571 0 1717621 -452.84571 -452.84571 3.0965948e-09 1.759316e-09 3.3143425e-09 4.2161259e-09 -452.84571 0 Loop time of 0.9684 on 1 procs for 1034 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 = -452.845068881 -452.845713984 -452.845713984 Force two-norm initial, final = 0.34578 6.5051e-12 Force max component initial, final = 0.329144 4.48355e-12 Final line search alpha, max atom move = 1 4.48355e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74308 | 0.74308 | 0.74308 | 0.0 | 76.73 Neigh | 0.10165 | 0.10165 | 0.10165 | 0.0 | 10.50 Comm | 0.03348 | 0.03348 | 0.03348 | 0.0 | 3.46 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.12 Other | | 0.08886 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 228 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717621 -452.88208 -452.88208 -433.62229 -476.22518 -264.72436 -559.91734 -452.88208 0 1717700 -452.88401 -452.88401 -11.847012 -15.99441 -14.067027 -5.4795977 -452.88401 0 1717800 -452.88408 -452.88408 0.066793322 -0.15682797 -2.2703613 2.6275693 -452.88408 0 1717900 -452.88408 -452.88408 1.4429302 0.53252186 1.8679558 1.9283131 -452.88408 0 1718000 -452.88408 -452.88408 -0.0027550047 -0.016527176 0.0025936337 0.0056685284 -452.88408 0 1718100 -452.88408 -452.88408 0.033469738 0.025522714 0.037949091 0.036937409 -452.88408 0 1718154 -452.88408 -452.88408 0.023381749 0.038348598 0.010462632 0.021334016 -452.88408 0 Loop time of 0.515601 on 1 procs for 533 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 = -452.882084166 -452.884082388 -452.884082388 Force two-norm initial, final = 0.848627 5.38206e-05 Force max component initial, final = 0.595325 4.07738e-05 Final line search alpha, max atom move = 1 4.07738e-05 Iterations, force evaluations = 533 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37255 | 0.37255 | 0.37255 | 0.0 | 72.25 Neigh | 0.076049 | 0.076049 | 0.076049 | 0.0 | 14.75 Comm | 0.019242 | 0.019242 | 0.019242 | 0.0 | 3.73 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.12 Other | | 0.04705 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 177 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718154 -452.93133 -452.93133 -222.73464 -111.88414 -291.33281 -264.98697 -452.93133 0 1718200 -452.93269 -452.93269 11.157803 14.541769 16.62496 2.3066795 -452.93269 0 1718300 -452.93273 -452.93273 7.5970215 9.0413749 7.8656938 5.8839957 -452.93273 0 1718400 -452.93274 -452.93274 -2.7780407 -1.028571 -1.4143781 -5.8911729 -452.93274 0 1718500 -452.93274 -452.93274 1.425677 1.7380449 1.9517253 0.58726076 -452.93274 0 1718600 -452.93274 -452.93274 1.9472823 3.04018 3.7107243 -0.90905733 -452.93274 0 1718700 -452.93274 -452.93274 0.42389002 0.60017416 1.0066141 -0.33511819 -452.93274 0 1718800 -452.93274 -452.93274 -0.61684283 -0.06292976 0.11725214 -1.9048509 -452.93274 0 1718900 -452.93274 -452.93274 -0.69991971 -1.8124912 -0.063276567 -0.22399136 -452.93274 0 1719000 -452.93274 -452.93274 -0.12431974 -0.036091952 -0.21175999 -0.12510727 -452.93274 0 1719100 -452.93274 -452.93274 -0.0011992456 -0.0010059328 0.00032139057 -0.0029131944 -452.93274 0 1719200 -452.93274 -452.93274 -0.00025312546 -0.00094759835 0.00072669876 -0.0005384768 -452.93274 0 1719300 -452.93274 -452.93274 -4.5040662e-05 -1.2480888e-05 0.00031264526 -0.00043528636 -452.93274 0 1719400 -452.93274 -452.93274 -6.945551e-05 -0.0001407715 1.1740907e-05 -7.9335938e-05 -452.93274 0 1719500 -452.93274 -452.93274 -2.5917952e-05 -2.5113488e-05 -1.7230402e-05 -3.5409967e-05 -452.93274 0 1719600 -452.93274 -452.93274 7.1385191e-08 8.0638646e-07 -7.311991e-07 1.3896822e-07 -452.93274 0 1719668 -452.93274 -452.93274 2.6970087e-08 1.7429684e-08 1.5478461e-08 4.8002115e-08 -452.93274 0 Loop time of 1.30182 on 1 procs for 1514 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 = -452.931332231 -452.932743248 -452.932743248 Force two-norm initial, final = 0.462935 9.1273e-11 Force max component initial, final = 0.309686 5.10254e-11 Final line search alpha, max atom move = 1 5.10254e-11 Iterations, force evaluations = 1514 3066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99352 | 0.99352 | 0.99352 | 0.0 | 76.32 Neigh | 0.14785 | 0.14785 | 0.14785 | 0.0 | 11.36 Comm | 0.044276 | 0.044276 | 0.044276 | 0.0 | 3.40 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0013704 | 0.0013704 | 0.0013704 | 0.0 | 0.11 Other | | 0.1146 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 310 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719668 -452.98261 -452.98261 -578.06156 -268.80634 -225.77255 -1239.6058 -452.98261 0 1719700 -452.98768 -452.98768 -155.55402 -99.089163 -90.731729 -276.84117 -452.98768 0 1719800 -452.98947 -452.98947 -101.41358 -111.62831 -117.37693 -75.235495 -452.98947 0 1719900 -452.98968 -452.98968 -2.5359585 -2.7587729 -2.8286619 -2.0204407 -452.98968 0 1720000 -452.98969 -452.98969 -7.4782153 -9.0950626 -8.6498308 -4.6897526 -452.98969 0 1720100 -452.98969 -452.98969 0.6880421 -0.26279098 -0.48895268 2.81587 -452.98969 0 1720200 -452.98969 -452.98969 0.3547101 0.48256267 0.26080154 0.32076608 -452.98969 0 1720300 -452.98969 -452.98969 -0.010230753 -0.013057351 -0.0022018636 -0.015433044 -452.98969 0 1720400 -452.98969 -452.98969 0.0010412822 0.0009871682 0.00070167439 0.001435004 -452.98969 0 1720500 -452.98969 -452.98969 6.2068418e-06 6.3234694e-06 7.6911935e-06 4.6058626e-06 -452.98969 0 1720600 -452.98969 -452.98969 -1.8061501e-07 -1.5390687e-07 -1.9293365e-07 -1.950045e-07 -452.98969 0 1720700 -452.98969 -452.98969 7.9525408e-09 1.8949949e-08 -3.8829609e-08 4.3737282e-08 -452.98969 0 1720734 -452.98969 -452.98969 1.5354491e-08 2.4541196e-08 8.725588e-09 1.2796689e-08 -452.98969 0 Loop time of 0.943125 on 1 procs for 1066 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 = -452.982605474 -452.989693783 -452.989693783 Force two-norm initial, final = 1.3874 3.67044e-11 Force max component initial, final = 1.31756 2.6071e-11 Final line search alpha, max atom move = 1 2.6071e-11 Iterations, force evaluations = 1066 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68099 | 0.68099 | 0.68099 | 0.0 | 72.21 Neigh | 0.14418 | 0.14418 | 0.14418 | 0.0 | 15.29 Comm | 0.034998 | 0.034998 | 0.034998 | 0.0 | 3.71 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.11 Other | | 0.08177 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 354 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720734 -453.05188 -453.05188 -295.13396 -17.006926 -173.43287 -694.96208 -453.05188 0 1720800 -453.05427 -453.05427 -216.3187 -216.04295 -215.15864 -217.75452 -453.05427 0 1720900 -453.05442 -453.05442 8.7366679 5.7734245 9.7997086 10.636871 -453.05442 0 1721000 -453.05443 -453.05443 -2.4183396 -0.094549916 -3.5019121 -3.6585568 -453.05443 0 1721100 -453.05443 -453.05443 0.3925285 0.19721658 0.29720537 0.68316355 -453.05443 0 1721200 -453.05443 -453.05443 0.083958628 0.018009289 0.17197795 0.06188864 -453.05443 0 1721300 -453.05443 -453.05443 0.021543438 -0.0061768917 0.019361427 0.051445778 -453.05443 0 1721400 -453.05443 -453.05443 0.020940162 0.0068259861 0.063745885 -0.0077513852 -453.05443 0 1721500 -453.05443 -453.05443 -0.0063792972 -0.0092906974 0.0080598681 -0.017907062 -453.05443 0 1721600 -453.05443 -453.05443 -0.0024451359 0.0047654551 -0.0037898115 -0.0083110512 -453.05443 0 1721661 -453.05443 -453.05443 0.0027759758 0.0047678327 -0.0037776576 0.0073377522 -453.05443 0 Loop time of 0.785166 on 1 procs for 927 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 = -453.051884146 -453.054431688 -453.054431688 Force two-norm initial, final = 0.779825 1.02935e-05 Force max component initial, final = 0.738369 7.79789e-06 Final line search alpha, max atom move = 1 7.79789e-06 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60166 | 0.60166 | 0.60166 | 0.0 | 76.63 Neigh | 0.082542 | 0.082542 | 0.082542 | 0.0 | 10.51 Comm | 0.027578 | 0.027578 | 0.027578 | 0.0 | 3.51 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.11 Other | | 0.07236 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 222 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721661 -453.1114 -453.1114 -35.596256 143.55022 42.875448 -293.21444 -453.1114 0 1721700 -453.11209 -453.11209 3.0871848 -7.204008 -8.8347711 25.300334 -453.11209 0 1721800 -453.11219 -453.11219 6.266114 7.4222116 -0.29631233 11.672443 -453.11219 0 1721900 -453.1122 -453.1122 0.19875016 1.4147103 -2.9074219 2.0889621 -453.1122 0 1722000 -453.1122 -453.1122 4.2707057 2.4423253 1.2158108 9.1539809 -453.1122 0 1722100 -453.1122 -453.1122 0.07859595 -0.028174134 -0.067490408 0.33145239 -453.1122 0 1722200 -453.1122 -453.1122 -0.066288503 -0.09446305 -0.053056525 -0.051345935 -453.1122 0 1722300 -453.1122 -453.1122 -0.013700415 -0.017739789 -0.0055699436 -0.017791514 -453.1122 0 1722400 -453.1122 -453.1122 0.018214934 0.012999462 0.019549049 0.02209629 -453.1122 0 1722500 -453.1122 -453.1122 0.00066664664 0.00072262323 0.00078145236 0.00049586431 -453.1122 0 1722600 -453.1122 -453.1122 9.4639699e-06 3.3703773e-05 2.1037626e-05 -2.6349489e-05 -453.1122 0 1722700 -453.1122 -453.1122 0.00023560556 0.00032318202 0.00027466991 0.00010896477 -453.1122 0 1722800 -453.1122 -453.1122 -2.2617363e-07 2.8371106e-08 -5.1138817e-07 -1.9550382e-07 -453.1122 0 1722900 -453.1122 -453.1122 -1.5666219e-08 -9.3816835e-09 -6.9850735e-09 -3.06319e-08 -453.1122 0 1722955 -453.1122 -453.1122 -1.3010363e-08 -1.8804721e-08 -1.3108334e-08 -7.1180351e-09 -453.1122 0 Loop time of 1.06187 on 1 procs for 1294 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 = -453.111401404 -453.112201241 -453.112201241 Force two-norm initial, final = 0.365725 2.60963e-11 Force max component initial, final = 0.311471 1.99713e-11 Final line search alpha, max atom move = 1 1.99713e-11 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84011 | 0.84011 | 0.84011 | 0.0 | 79.12 Neigh | 0.082517 | 0.082517 | 0.082517 | 0.0 | 7.77 Comm | 0.036185 | 0.036185 | 0.036185 | 0.0 | 3.41 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.03 Modify | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.12 Other | | 0.1015 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 212 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722955 -453.15844 -453.15844 223.9496 362.38874 159.60921 149.85085 -453.15844 0 1723000 -453.15867 -453.15867 -9.3140993 -9.9704757 -10.841053 -7.1307688 -453.15867 0 1723100 -453.15869 -453.15869 -2.2407106 -0.25670253 -4.0190275 -2.4464019 -453.15869 0 1723200 -453.1587 -453.1587 -1.8434727 -1.9485833 -2.0908948 -1.4909401 -453.1587 0 1723300 -453.1587 -453.1587 0.37418033 2.9489818 5.7483981 -7.5748389 -453.1587 0 1723400 -453.1587 -453.1587 0.11748214 0.13067615 0.85563356 -0.63386329 -453.1587 0 1723500 -453.15871 -453.15871 -2.7414818 -6.1481161 -4.6275552 2.5512259 -453.15871 0 1723600 -453.15871 -453.15871 -1.7191357 -3.1161156 -3.2319028 1.1906112 -453.15871 0 1723700 -453.15871 -453.15871 0.054565792 0.35982098 0.88942242 -1.085546 -453.15871 0 1723800 -453.15871 -453.15871 0.040042617 0.019039097 0.049219441 0.051869315 -453.15871 0 1723900 -453.15871 -453.15871 0.015931723 0.010493818 0.026397734 0.010903617 -453.15871 0 1723984 -453.15871 -453.15871 0.022415874 0.0095074589 0.030640234 0.027099929 -453.15871 0 Loop time of 0.871118 on 1 procs for 1029 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 = -453.15844111 -453.158708673 -453.158708673 Force two-norm initial, final = 0.452726 4.8356e-05 Force max component initial, final = 0.384936 3.2553e-05 Final line search alpha, max atom move = 1 3.2553e-05 Iterations, force evaluations = 1029 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65973 | 0.65973 | 0.65973 | 0.0 | 75.73 Neigh | 0.10088 | 0.10088 | 0.10088 | 0.0 | 11.58 Comm | 0.030869 | 0.030869 | 0.030869 | 0.0 | 3.54 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.11 Other | | 0.0785 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 254 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723984 -453.19772 -453.19772 327.88759 502.68094 80.893647 400.08819 -453.19772 0 1724000 -453.19808 -453.19808 -41.684062 -24.623053 -1.3427818 -99.08635 -453.19808 0 1724100 -453.19831 -453.19831 3.5375299 3.4951188 2.1333829 4.9840879 -453.19831 0 1724200 -453.19834 -453.19834 4.8689822 -3.6368018 18.122905 0.12084398 -453.19834 0 1724300 -453.19835 -453.19835 -4.0528495 2.3115151 -14.251938 -0.21812513 -453.19835 0 1724400 -453.19838 -453.19838 -3.5967939 3.833216 4.2367258 -18.860323 -453.19838 0 1724500 -453.19838 -453.19838 0.34502258 -0.99688227 -1.1207463 3.1526963 -453.19838 0 1724600 -453.19838 -453.19838 -0.07689375 -0.53048324 -0.64426587 0.94406785 -453.19838 0 1724700 -453.19838 -453.19838 0.9617993 1.0599228 1.1835131 0.64196201 -453.19838 0 1724800 -453.19838 -453.19838 -2.7511015 -1.3662369 -2.9119601 -3.9751074 -453.19838 0 1724900 -453.19838 -453.19838 0.01356537 -0.0098491563 0.022864555 0.02768071 -453.19838 0 1724957 -453.19838 -453.19838 -0.0016816482 -0.0069230798 0.0012808952 0.00059724013 -453.19838 0 Loop time of 0.974564 on 1 procs for 973 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 = -453.19771995 -453.198382333 -453.198382333 Force two-norm initial, final = 0.689387 1.32323e-05 Force max component initial, final = 0.534015 7.35437e-06 Final line search alpha, max atom move = 1 7.35437e-06 Iterations, force evaluations = 973 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66541 | 0.66541 | 0.66541 | 0.0 | 68.28 Neigh | 0.18791 | 0.18791 | 0.18791 | 0.0 | 19.28 Comm | 0.038065 | 0.038065 | 0.038065 | 0.0 | 3.91 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.10 Other | | 0.08205 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 434 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724957 -453.2142 -453.2142 36.434766 42.957054 10.539668 55.807575 -453.2142 0 1725000 -453.21465 -453.21465 27.422183 30.966272 24.048834 27.251443 -453.21465 0 1725100 -453.21469 -453.21469 -12.394635 -9.2941244 -1.7669963 -26.122784 -453.21469 0 1725200 -453.2147 -453.2147 -8.9704995 -11.187875 -7.2600241 -8.4635991 -453.2147 0 1725300 -453.21471 -453.21471 -0.97966171 1.4481589 5.5747519 -9.9618959 -453.21471 0 1725400 -453.21472 -453.21472 1.2987902 1.6669519 1.6908263 0.53859236 -453.21472 0 1725500 -453.21472 -453.21472 -1.9934207 -0.99522736 -1.6096871 -3.3753476 -453.21472 0 1725600 -453.21472 -453.21472 -1.0395549 -1.3364712 -2.3350178 0.55282428 -453.21472 0 1725700 -453.21472 -453.21472 0.00060866863 0.0027050328 4.9428199e-05 -0.00092845508 -453.21472 0 1725800 -453.21472 -453.21472 -7.6545464e-06 -0.00021464067 0.00012170347 6.9973562e-05 -453.21472 0 1725900 -453.21472 -453.21472 8.0284373e-08 1.0669372e-06 5.3686526e-07 -1.3629493e-06 -453.21472 0 1725928 -453.21472 -453.21472 -3.8838417e-06 -4.2223744e-06 -3.2288286e-06 -4.2003219e-06 -453.21472 0 Loop time of 0.887053 on 1 procs for 971 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 = -453.2141955 -453.214722187 -453.214722187 Force two-norm initial, final = 0.0954775 7.29308e-09 Force max component initial, final = 0.0592979 4.48635e-09 Final line search alpha, max atom move = 1 4.48635e-09 Iterations, force evaluations = 971 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64911 | 0.64911 | 0.64911 | 0.0 | 73.18 Neigh | 0.12613 | 0.12613 | 0.12613 | 0.0 | 14.22 Comm | 0.032429 | 0.032429 | 0.032429 | 0.0 | 3.66 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.11 Other | | 0.07826 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 318 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725928 -453.2015 -453.2015 6.4894859 10.665689 15.290474 -6.4877053 -453.2015 0 1726000 -453.20193 -453.20193 -1.1529167 -11.213088 -23.564737 31.319075 -453.20193 0 1726100 -453.202 -453.202 0.047902213 11.771002 -9.0453034 -2.5819919 -453.202 0 1726200 -453.20201 -453.20201 0.41231901 -0.28756845 -0.43937732 1.9639028 -453.20201 0 1726300 -453.20201 -453.20201 3.3099523 3.5091656 4.961235 1.4594563 -453.20201 0 1726400 -453.20202 -453.20202 0.45504245 -0.043293812 0.35892786 1.0494933 -453.20202 0 1726500 -453.20202 -453.20202 0.00098384449 0.0081033532 -0.010791023 0.0056392034 -453.20202 0 1726600 -453.20202 -453.20202 -0.035606482 -0.037267166 -0.03760338 -0.0319489 -453.20202 0 1726700 -453.20202 -453.20202 9.6712508e-05 0.0071143769 -0.0074106558 0.0005864164 -453.20202 0 1726800 -453.20202 -453.20202 1.1621471e-05 4.6793976e-05 -1.7273195e-05 5.3436311e-06 -453.20202 0 1726900 -453.20202 -453.20202 3.6733378e-07 6.8034484e-07 1.5309847e-07 2.6855804e-07 -453.20202 0 1726947 -453.20202 -453.20202 2.0750995e-08 7.8985043e-08 3.8009209e-08 -5.4741266e-08 -453.20202 0 Loop time of 0.891392 on 1 procs for 1019 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 = -453.201498833 -453.202016605 -453.202016605 Force two-norm initial, final = 0.073065 1.83188e-10 Force max component initial, final = 0.0252892 8.39147e-11 Final line search alpha, max atom move = 1 8.39147e-11 Iterations, force evaluations = 1019 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6734 | 0.6734 | 0.6734 | 0.0 | 75.54 Neigh | 0.10343 | 0.10343 | 0.10343 | 0.0 | 11.60 Comm | 0.031746 | 0.031746 | 0.031746 | 0.0 | 3.56 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.11 Other | | 0.08159 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 254 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726947 -453.16466 -453.16466 -28.172364 -48.211755 15.407063 -51.712399 -453.16466 0 1727000 -453.16494 -453.16494 -0.98685871 -3.973368 -3.6295891 4.642381 -453.16494 0 1727100 -453.16494 -453.16494 0.79625718 0.70868067 -2.210004 3.8900949 -453.16494 0 1727200 -453.16494 -453.16494 -3.0676682 -4.1002253 -4.0151132 -1.0876661 -453.16494 0 1727300 -453.16494 -453.16494 4.0094447 4.2116844 7.9909144 -0.17426473 -453.16494 0 1727400 -453.16494 -453.16494 0.21671678 0.23952949 -0.073057069 0.48367793 -453.16494 0 1727500 -453.16494 -453.16494 -0.031084661 -0.025147045 -0.042795588 -0.025311349 -453.16494 0 1727600 -453.16494 -453.16494 -0.21111238 -0.10651281 -0.41871783 -0.1081065 -453.16494 0 1727700 -453.16494 -453.16494 -0.12812282 -0.17367003 -0.11741848 -0.093279953 -453.16494 0 1727800 -453.16494 -453.16494 -0.018218042 -0.0063021637 -0.020650509 -0.027701453 -453.16494 0 1727900 -453.16494 -453.16494 -0.0070434217 -0.010184879 -0.0065001194 -0.0044452663 -453.16494 0 1728000 -453.16494 -453.16494 -0.0073449638 -0.0055265869 -0.00763021 -0.0088780945 -453.16494 0 Loop time of 1.09217 on 1 procs for 1053 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 = -453.164663967 -453.164940745 -453.164940745 Force two-norm initial, final = 0.11069 1.59283e-05 Force max component initial, final = 0.0549433 9.43283e-06 Final line search alpha, max atom move = 1 9.43283e-06 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89598 | 0.89598 | 0.89598 | 0.0 | 82.04 Neigh | 0.025851 | 0.025851 | 0.025851 | 0.0 | 2.37 Comm | 0.031487 | 0.031487 | 0.031487 | 0.0 | 2.88 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.09 Other | | 0.1377 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 1728000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728000 -453.1073 -453.1073 65.992214 7.9275149 126.96712 63.08201 -453.1073 0 1728100 -453.10821 -453.10821 2.2222513 0.38065699 -0.06608574 6.3521827 -453.10821 0 1728200 -453.10822 -453.10822 0.28285572 -2.7646781 -3.309463 6.9227083 -453.10822 0 1728300 -453.10823 -453.10823 5.0482214 8.9069488 7.8521841 -1.6144688 -453.10823 0 1728400 -453.10823 -453.10823 -3.4627763 -8.7395035 -7.1003421 5.4515167 -453.10823 0 1728500 -453.10823 -453.10823 -0.89178045 -1.8620825 -1.1946212 0.38136236 -453.10823 0 1728600 -453.10823 -453.10823 12.507027 -0.61632198 12.905244 25.232158 -453.10823 0 1728700 -453.10824 -453.10824 -0.068307539 -0.13666272 0.006714067 -0.074973965 -453.10824 0 1728800 -453.10824 -453.10824 0.085624426 0.20648129 0.078311455 -0.02791947 -453.10824 0 1728900 -453.10824 -453.10824 0.044249441 0.01083702 0.0007929226 0.12111838 -453.10824 0 1728931 -453.10824 -453.10824 -0.012984773 -0.0098446597 -0.027336066 -0.001773594 -453.10824 0 Loop time of 1.16554 on 1 procs for 931 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 = -453.107299192 -453.108235308 -453.108235308 Force two-norm initial, final = 0.201327 3.23969e-05 Force max component initial, final = 0.1349 2.90424e-05 Final line search alpha, max atom move = 1 2.90424e-05 Iterations, force evaluations = 931 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91151 | 0.91151 | 0.91151 | 0.0 | 78.21 Neigh | 0.12302 | 0.12302 | 0.12302 | 0.0 | 10.55 Comm | 0.027256 | 0.027256 | 0.027256 | 0.0 | 2.34 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.08 Other | | 0.1027 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 216 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728931 -453.03835 -453.03835 -151.77019 -353.32371 -274.63058 172.64372 -453.03835 0 1729000 -453.039 -453.039 3.6461258 0.30818499 1.4185911 9.2116014 -453.039 0 1729100 -453.039 -453.039 0.50005653 -3.4329589 9.8341634 -4.9010349 -453.039 0 1729200 -453.039 -453.039 4.1142785 -0.38156734 4.7984626 7.9259402 -453.039 0 1729300 -453.03901 -453.03901 -0.065174852 -0.047194874 -0.012932763 -0.13539692 -453.03901 0 1729400 -453.03901 -453.03901 0.079914259 -0.050110121 0.052785751 0.23706715 -453.03901 0 1729500 -453.03901 -453.03901 0.019995511 0.026447679 0.031107176 0.0024316765 -453.03901 0 1729541 -453.03901 -453.03901 -0.016930496 0.0019776707 -0.0069134444 -0.045855714 -453.03901 0 Loop time of 0.653518 on 1 procs for 610 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 = -453.038353057 -453.039005808 -453.039005808 Force two-norm initial, final = 0.520734 4.99219e-05 Force max component initial, final = 0.375418 4.8708e-05 Final line search alpha, max atom move = 1 4.8708e-05 Iterations, force evaluations = 610 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45631 | 0.45631 | 0.45631 | 0.0 | 69.82 Neigh | 0.10373 | 0.10373 | 0.10373 | 0.0 | 15.87 Comm | 0.043266 | 0.043266 | 0.043266 | 0.0 | 6.62 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.09 Other | | 0.04953 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 152 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729541 -452.9638 -452.9638 115.01574 -108.77787 -8.1951752 462.02025 -452.9638 0 1729600 -452.96541 -452.96541 1.7138721 -1.5182623 -2.6116649 9.2715433 -452.96541 0 1729700 -452.96548 -452.96548 -0.54694337 0.97183313 1.466415 -4.0790783 -452.96548 0 1729800 -452.96548 -452.96548 -1.9984167 -2.2509542 -1.0725192 -2.6717765 -452.96548 0 1729900 -452.96548 -452.96548 0.083676779 0.10898867 0.0078082222 0.13423344 -452.96548 0 1730000 -452.96548 -452.96548 0.13823001 0.11195348 0.1427646 0.15997196 -452.96548 0 1730100 -452.96548 -452.96548 0.0022406596 -0.038336733 0.023098966 0.021959746 -452.96548 0 1730200 -452.96548 -452.96548 -0.0015485296 0.013299972 -0.0043015759 -0.013643985 -452.96548 0 1730300 -452.96548 -452.96548 -0.0015464141 -0.00049568715 0.012220961 -0.016364516 -452.96548 0 1730400 -452.96548 -452.96548 -0.00020854673 -2.2410654e-05 -0.00032037233 -0.00028285722 -452.96548 0 1730500 -452.96548 -452.96548 -1.6812953e-07 -6.9591726e-07 -1.9691417e-07 3.8844283e-07 -452.96548 0 1730600 -452.96548 -452.96548 2.8271963e-09 1.0979045e-08 2.4987666e-09 -4.9962231e-09 -452.96548 0 1730700 -452.96548 -452.96548 -6.8410968e-09 -3.9791686e-09 -9.8929969e-09 -6.6511251e-09 -452.96548 0 1730800 -452.96548 -452.96548 -1.4397741e-08 1.0757078e-08 -3.1292239e-08 -2.2658062e-08 -452.96548 0 1730838 -452.96548 -452.96548 -1.0948348e-08 -1.2623427e-08 -1.8911813e-09 -1.8330434e-08 -452.96548 0 Loop time of 1.09963 on 1 procs for 1297 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 = -452.963799671 -452.965484465 -452.965484465 Force two-norm initial, final = 0.531539 2.6041e-11 Force max component initial, final = 0.490885 1.94711e-11 Final line search alpha, max atom move = 1 1.94711e-11 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8519 | 0.8519 | 0.8519 | 0.0 | 77.47 Neigh | 0.10309 | 0.10309 | 0.10309 | 0.0 | 9.37 Comm | 0.039041 | 0.039041 | 0.039041 | 0.0 | 3.55 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.12 Other | | 0.1041 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 246 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730838 -452.88849 -452.88849 238.92166 27.000409 94.915151 594.84942 -452.88849 0 1730900 -452.89071 -452.89071 -15.01336 -11.144229 -20.642212 -13.25364 -452.89071 0 1731000 -452.89078 -452.89078 2.5675016 -2.6942782 -4.3959782 14.792761 -452.89078 0 1731100 -452.89079 -452.89079 11.225724 6.6754688 5.0226483 21.979055 -452.89079 0 1731200 -452.89079 -452.89079 -0.35286463 0.48409041 0.74440718 -2.2870915 -452.89079 0 1731300 -452.8908 -452.8908 -1.591398 -2.0383449 -0.9633352 -1.7725138 -452.8908 0 1731400 -452.8908 -452.8908 -1.1491539 -1.9762569 -0.69496056 -0.77624441 -452.8908 0 1731500 -452.8908 -452.8908 -0.028696769 -0.012576435 -0.057748371 -0.015765502 -452.8908 0 1731600 -452.8908 -452.8908 0.0020186958 0.019112846 -0.0084379256 -0.0046188327 -452.8908 0 1731700 -452.8908 -452.8908 -3.4265953e-05 3.757981e-05 -1.216956e-05 -0.00012820811 -452.8908 0 1731800 -452.8908 -452.8908 -0.00019270025 -0.00016007416 -0.00027005887 -0.00014796772 -452.8908 0 1731900 -452.8908 -452.8908 1.793905e-07 4.0305322e-07 5.7115317e-07 -4.3603488e-07 -452.8908 0 1731974 -452.8908 -452.8908 9.4301081e-07 7.8502976e-07 1.2157517e-06 8.2825096e-07 -452.8908 0 Loop time of 1.00222 on 1 procs for 1136 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.888490223 -452.890796042 -452.890796042 Force two-norm initial, final = 0.66897 1.78189e-09 Force max component initial, final = 0.632062 1.29207e-09 Final line search alpha, max atom move = 1 1.29207e-09 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74866 | 0.74866 | 0.74866 | 0.0 | 74.70 Neigh | 0.12475 | 0.12475 | 0.12475 | 0.0 | 12.45 Comm | 0.036446 | 0.036446 | 0.036446 | 0.0 | 3.64 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.11 Other | | 0.09107 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 299 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731974 -452.8201 -452.8201 424.28351 352.05968 197.182 723.60886 -452.8201 0 1732000 -452.82283 -452.82283 20.386222 -4.9098076 -5.7274253 71.795899 -452.82283 0 1732100 -452.82327 -452.82327 -70.576868 -35.893766 -101.73417 -74.102669 -452.82327 0 1732200 -452.82332 -452.82332 1.9990459 2.2759824 2.3786381 1.3425174 -452.82332 0 1732300 -452.82332 -452.82332 -0.73635035 -0.86156283 -0.82268439 -0.52480382 -452.82332 0 1732400 -452.82333 -452.82333 -0.30369744 -0.017443532 -1.1172422 0.22359343 -452.82333 0 1732500 -452.82333 -452.82333 -0.29234344 -0.18630722 -0.19329649 -0.49742661 -452.82333 0 1732600 -452.82333 -452.82333 0.029678997 -0.0036412183 0.084558113 0.0081200952 -452.82333 0 1732700 -452.82333 -452.82333 -2.4319686e-05 -0.0001351446 0.00027894137 -0.00021675583 -452.82333 0 1732800 -452.82333 -452.82333 0.00027602201 0.00033429842 0.00019766683 0.0002961008 -452.82333 0 1732900 -452.82333 -452.82333 6.8794867e-06 -9.5491113e-05 7.9465308e-05 3.6664265e-05 -452.82333 0 1733000 -452.82333 -452.82333 7.5906856e-05 7.3795283e-05 5.6174107e-05 9.7751177e-05 -452.82333 0 1733100 -452.82333 -452.82333 1.040068e-06 2.1320834e-06 2.1319174e-07 7.7492882e-07 -452.82333 0 1733200 -452.82333 -452.82333 -4.392733e-08 -1.8461573e-07 -1.8970962e-07 2.4254336e-07 -452.82333 0 1733300 -452.82333 -452.82333 -1.5630561e-08 -2.1024817e-08 -2.4248592e-08 -1.6182732e-09 -452.82333 0 1733400 -452.82333 -452.82333 7.0190987e-09 -7.6980189e-10 1.6931209e-08 4.8958886e-09 -452.82333 0 1733484 -452.82333 -452.82333 -1.3111484e-10 -1.8335347e-09 7.7857186e-10 6.6161832e-10 -452.82333 0 Loop time of 1.25911 on 1 procs for 1510 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 = -452.820099919 -452.823326126 -452.823326126 Force two-norm initial, final = 0.907087 2.8253e-12 Force max component initial, final = 0.768987 1.94882e-12 Final line search alpha, max atom move = 1 1.94882e-12 Iterations, force evaluations = 1510 3027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98332 | 0.98332 | 0.98332 | 0.0 | 78.10 Neigh | 0.11204 | 0.11204 | 0.11204 | 0.0 | 8.90 Comm | 0.043261 | 0.043261 | 0.043261 | 0.0 | 3.44 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.02 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.11 Other | | 0.1188 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 274 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733484 -452.7682 -452.7682 282.3118 85.400878 128.97398 632.56054 -452.7682 0 1733500 -452.76991 -452.76991 -0.58914843 10.41094 -47.261738 35.083353 -452.76991 0 1733600 -452.77032 -452.77032 -26.805166 2.1865566 -31.885088 -50.716965 -452.77032 0 1733700 -452.77034 -452.77034 -6.2750201 -5.9617001 -5.1079736 -7.7553866 -452.77034 0 1733800 -452.77035 -452.77035 -0.071692698 -0.098280377 -0.064092751 -0.052704965 -452.77035 0 1733900 -452.77035 -452.77035 -0.32751647 -0.0040915018 -0.60931638 -0.36914153 -452.77035 0 1734000 -452.77035 -452.77035 -0.014570083 -0.025391141 -0.001427375 -0.016891734 -452.77035 0 1734035 -452.77035 -452.77035 0.030040754 0.037091896 0.021577574 0.031452792 -452.77035 0 Loop time of 0.50241 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 = -452.768198991 -452.770345582 -452.770345582 Force two-norm initial, final = 0.713233 5.86935e-05 Force max component initial, final = 0.672407 3.94398e-05 Final line search alpha, max atom move = 1 3.94398e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35956 | 0.35956 | 0.35956 | 0.0 | 71.57 Neigh | 0.08023 | 0.08023 | 0.08023 | 0.0 | 15.97 Comm | 0.018658 | 0.018658 | 0.018658 | 0.0 | 3.71 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.11 Other | | 0.04332 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 198 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734035 -452.72248 -452.72248 265.7996 38.028601 119.96977 639.40042 -452.72248 0 1734100 -452.72443 -452.72443 1.2970151 2.3348684 9.7404211 -8.1842443 -452.72443 0 1734200 -452.72456 -452.72456 -3.4811843 -1.372311 -0.79674105 -8.2745009 -452.72456 0 1734300 -452.7246 -452.7246 -0.98597779 -0.13296088 36.708472 -39.533445 -452.7246 0 1734400 -452.7246 -452.7246 0.72940675 0.65597772 0.79691183 0.7353307 -452.7246 0 1734500 -452.7246 -452.7246 -2.1603654 0.10813517 -4.6947791 -1.8944523 -452.7246 0 1734600 -452.7246 -452.7246 -0.015859554 -0.017736867 -0.013084433 -0.016757361 -452.7246 0 1734700 -452.7246 -452.7246 -0.0073671569 5.5127998e-05 -0.012793394 -0.0093632048 -452.7246 0 1734779 -452.7246 -452.7246 0.00015184869 -0.00067883765 0.00018783174 0.00094655197 -452.7246 0 Loop time of 0.638052 on 1 procs for 744 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 = -452.72247785 -452.724603308 -452.724603308 Force two-norm initial, final = 0.708309 1.42351e-06 Force max component initial, final = 0.6798 1.0061e-06 Final line search alpha, max atom move = 1 1.0061e-06 Iterations, force evaluations = 744 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48249 | 0.48249 | 0.48249 | 0.0 | 75.62 Neigh | 0.076263 | 0.076263 | 0.076263 | 0.0 | 11.95 Comm | 0.022279 | 0.022279 | 0.022279 | 0.0 | 3.49 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.11 Other | | 0.05616 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 186 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734779 -452.68836 -452.68836 355.80731 92.798887 157.5418 817.08125 -452.68836 0 1734800 -452.6901 -452.6901 109.41763 154.67882 155.77016 17.80391 -452.6901 0 1734900 -452.69041 -452.69041 22.467913 31.424833 31.056812 4.922095 -452.69041 0 1735000 -452.69046 -452.69046 4.8233305 4.4971324 7.437421 2.5354381 -452.69046 0 1735100 -452.69047 -452.69047 -0.75971063 -0.34371283 0.4178262 -2.3532453 -452.69047 0 1735156 -452.69047 -452.69047 0.014620707 -0.20653127 -0.40276499 0.65315839 -452.69047 0 Loop time of 0.56991 on 1 procs for 377 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 = -452.688356056 -452.690472164 -452.690472164 Force two-norm initial, final = 0.902147 0.00103137 Force max component initial, final = 0.868893 0.000694455 Final line search alpha, max atom move = 1 0.000694455 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37275 | 0.37275 | 0.37275 | 0.0 | 65.41 Neigh | 0.14073 | 0.14073 | 0.14073 | 0.0 | 24.69 Comm | 0.025834 | 0.025834 | 0.025834 | 0.0 | 4.53 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.06 Other | | 0.03017 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 310 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735156 -452.66501 -452.66501 277.65487 247.58098 82.876294 502.50734 -452.66501 0 1735200 -452.66649 -452.66649 132.72192 200.85322 136.04986 61.26269 -452.66649 0 1735300 -452.66682 -452.66682 -30.230052 -11.116028 4.7262075 -84.300335 -452.66682 0 1735400 -452.66692 -452.66692 25.144359 58.857727 6.6035154 9.9718354 -452.66692 0 1735500 -452.66695 -452.66695 -27.122547 1.7121198 -2.881811 -80.197951 -452.66695 0 1735600 -452.66697 -452.66697 24.1549 24.97413 26.158874 21.331698 -452.66697 0 1735700 -452.66698 -452.66698 -0.18015465 1.3788265 3.3529618 -5.2722523 -452.66698 0 1735800 -452.66699 -452.66699 -2.0395485 -2.5941041 -3.747755 0.22321353 -452.66699 0 1735900 -452.66699 -452.66699 -0.71919401 -0.98620593 -0.65323285 -0.51814325 -452.66699 0 1736000 -452.66699 -452.66699 0.10223873 0.095900479 0.1435229 0.067292804 -452.66699 0 1736100 -452.66699 -452.66699 0.0012601475 0.031271331 -0.015482572 -0.012008316 -452.66699 0 1736200 -452.66699 -452.66699 0.0021984893 0.0049794783 -0.0022557763 0.0038717659 -452.66699 0 1736223 -452.66699 -452.66699 0.00048844632 -7.2515289e-05 0.0014861496 5.1704678e-05 -452.66699 0 Loop time of 1.01439 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.665005004 -452.666994034 -452.666994034 Force two-norm initial, final = 0.611318 2.29951e-06 Force max component initial, final = 0.534462 1.58139e-06 Final line search alpha, max atom move = 1 1.58139e-06 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69282 | 0.69282 | 0.69282 | 0.0 | 68.30 Neigh | 0.19342 | 0.19342 | 0.19342 | 0.0 | 19.07 Comm | 0.040487 | 0.040487 | 0.040487 | 0.0 | 3.99 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.10 Other | | 0.08647 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 484 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736223 -452.66173 -452.66173 84.350598 414.56185 -41.696266 -119.81379 -452.66173 0 1736300 -452.6621 -452.6621 2.0478136 2.0229164 6.7354724 -2.614948 -452.6621 0 1736400 -452.66213 -452.66213 -7.2886707 -0.9724699 -4.1243442 -16.769198 -452.66213 0 1736500 -452.66213 -452.66213 -1.2001665 -1.658136 -0.62766747 -1.3146961 -452.66213 0 1736600 -452.66214 -452.66214 -3.1797559 -6.5773803 -2.2373532 -0.72453409 -452.66214 0 1736700 -452.66214 -452.66214 -0.084057701 0.33923434 -0.59936693 0.0079594803 -452.66214 0 1736800 -452.66214 -452.66214 0.04648548 0.062719621 0.030813074 0.045923745 -452.66214 0 1736900 -452.66214 -452.66214 -0.0023083614 -0.0022480627 -0.0052155962 0.00053857481 -452.66214 0 1736915 -452.66214 -452.66214 0.0033264132 0.0018646117 0.0014493825 0.0066652453 -452.66214 0 Loop time of 0.611125 on 1 procs for 692 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 = -452.661731553 -452.662139139 -452.662139139 Force two-norm initial, final = 0.464613 8.2041e-06 Force max component initial, final = 0.441043 7.09252e-06 Final line search alpha, max atom move = 1 7.09252e-06 Iterations, force evaluations = 692 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44771 | 0.44771 | 0.44771 | 0.0 | 73.26 Neigh | 0.085884 | 0.085884 | 0.085884 | 0.0 | 14.05 Comm | 0.022493 | 0.022493 | 0.022493 | 0.0 | 3.68 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.11 Other | | 0.05425 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 220 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736915 -452.66245 -452.66245 47.855959 138.67615 -10.926628 15.818359 -452.66245 0 1737000 -452.66248 -452.66248 -0.46492231 -0.2310859 -0.19792836 -0.96575266 -452.66248 0 1737100 -452.66248 -452.66248 1.502224 1.3898748 -0.69597958 3.8127766 -452.66248 0 1737200 -452.66248 -452.66248 -0.066201638 -0.07422351 -0.15464681 0.030265407 -452.66248 0 1737300 -452.66248 -452.66248 0.080075007 0.057441942 0.13972998 0.043053098 -452.66248 0 1737368 -452.66248 -452.66248 -0.0038362439 0.010758607 0.0059228947 -0.028190233 -452.66248 0 Loop time of 0.389114 on 1 procs for 453 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 = -452.662448674 -452.662482881 -452.662482881 Force two-norm initial, final = 0.150187 5.44237e-05 Force max component initial, final = 0.14754 2.99936e-05 Final line search alpha, max atom move = 1 2.99936e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32518 | 0.32518 | 0.32518 | 0.0 | 83.57 Neigh | 0.011519 | 0.011519 | 0.011519 | 0.0 | 2.96 Comm | 0.013021 | 0.013021 | 0.013021 | 0.0 | 3.35 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.13 Other | | 0.03882 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 1737368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737368 -452.67573 -452.67573 -353.5638 -688.91174 -49.998103 -321.78154 -452.67573 0 1737400 -452.67649 -452.67649 13.803378 7.248679 16.65967 17.501785 -452.67649 0 1737500 -452.67653 -452.67653 -8.2700588 -4.6124756 -7.3938569 -12.803844 -452.67653 0 1737600 -452.67653 -452.67653 -2.2344872 -1.933887 0.17049287 -4.9400676 -452.67653 0 1737700 -452.67653 -452.67653 0.11819556 0.1742897 -0.18907091 0.36936789 -452.67653 0 1737800 -452.67653 -452.67653 -0.28429926 -0.2411342 -0.53038877 -0.081374814 -452.67653 0 1737900 -452.67653 -452.67653 -3.868955e-05 0.00074609491 -0.0010244604 0.00016229685 -452.67653 0 1738000 -452.67653 -452.67653 -7.9604276e-06 -2.6956442e-05 0.00014877745 -0.00014570229 -452.67653 0 1738100 -452.67653 -452.67653 -2.7459725e-07 -7.3058015e-07 1.2123822e-06 -1.3055938e-06 -452.67653 0 1738109 -452.67653 -452.67653 -4.8101097e-06 -2.1974747e-06 -4.5052343e-06 -7.72762e-06 -452.67653 0 Loop time of 0.571499 on 1 procs for 741 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 = -452.675730371 -452.676529225 -452.676529225 Force two-norm initial, final = 0.816592 9.86897e-09 Force max component initial, final = 0.732967 8.22023e-09 Final line search alpha, max atom move = 1 8.22023e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45973 | 0.45973 | 0.45973 | 0.0 | 80.44 Neigh | 0.035535 | 0.035535 | 0.035535 | 0.0 | 6.22 Comm | 0.019524 | 0.019524 | 0.019524 | 0.0 | 3.42 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.12 Other | | 0.05587 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738109 -452.7033 -452.7033 -145.13084 -113.54819 -57.78808 -264.05625 -452.7033 0 1738200 -452.70372 -452.70372 -5.4917968 -7.080696 -10.820412 1.425718 -452.70372 0 1738300 -452.70373 -452.70373 -1.4560892 1.7630973 -1.4979339 -4.6334309 -452.70373 0 1738400 -452.70373 -452.70373 -0.66755604 -1.262616 -0.67236778 -0.06768435 -452.70373 0 1738500 -452.70373 -452.70373 0.033436059 0.11731868 -0.028642587 0.011632089 -452.70373 0 1738584 -452.70373 -452.70373 -0.01606045 -0.015381327 0.019382409 -0.052182433 -452.70373 0 Loop time of 0.415015 on 1 procs for 475 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 = -452.703304391 -452.703731275 -452.703731275 Force two-norm initial, final = 0.32205 7.43117e-05 Force max component initial, final = 0.280888 5.55099e-05 Final line search alpha, max atom move = 1 5.55099e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30338 | 0.30338 | 0.30338 | 0.0 | 73.10 Neigh | 0.057986 | 0.057986 | 0.057986 | 0.0 | 13.97 Comm | 0.015378 | 0.015378 | 0.015378 | 0.0 | 3.71 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.12 Other | | 0.03771 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 146 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738584 -452.73723 -452.73723 -150.25585 -31.723558 -79.907991 -339.13599 -452.73723 0 1738600 -452.73776 -452.73776 -74.054328 -0.014307374 -21.149682 -200.99899 -452.73776 0 1738700 -452.73792 -452.73792 -1.9121163 -2.9499252 -11.289614 8.50319 -452.73792 0 1738800 -452.73793 -452.73793 0.28963699 -0.13178401 1.836303 -0.83560798 -452.73793 0 1738900 -452.73793 -452.73793 0.0049219206 -0.0489164 0.1668517 -0.10316954 -452.73793 0 1739000 -452.73793 -452.73793 0.00038518041 0.068878477 -0.11419606 0.046473127 -452.73793 0 1739100 -452.73793 -452.73793 0.0051720797 0.0026992417 -0.00015298165 0.012969979 -452.73793 0 1739200 -452.73793 -452.73793 0.0021455067 0.00361001 -0.00084059828 0.0036671085 -452.73793 0 1739300 -452.73793 -452.73793 -0.0030717446 -0.0031634587 -0.003019051 -0.003032724 -452.73793 0 1739369 -452.73793 -452.73793 -5.3627723e-06 -2.9967428e-05 -2.0276432e-05 3.4155543e-05 -452.73793 0 Loop time of 0.674631 on 1 procs for 785 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 = -452.7372313 -452.737925388 -452.737925388 Force two-norm initial, final = 0.385722 5.3376e-08 Force max component initial, final = 0.360724 3.63323e-08 Final line search alpha, max atom move = 1 3.63323e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5208 | 0.5208 | 0.5208 | 0.0 | 77.20 Neigh | 0.063534 | 0.063534 | 0.063534 | 0.0 | 9.42 Comm | 0.024096 | 0.024096 | 0.024096 | 0.0 | 3.57 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.12 Other | | 0.06522 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 162 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739369 -452.77651 -452.77651 -183.29368 -27.188719 -100.52967 -422.16265 -452.77651 0 1739400 -452.77749 -452.77749 -50.152755 -50.08456 -10.551517 -89.822187 -452.77749 0 1739500 -452.77759 -452.77759 -4.5484968 -9.9838925 -9.7789725 6.1173745 -452.77759 0 1739600 -452.77759 -452.77759 -0.039531442 -1.9490488 -0.76051539 2.5909699 -452.77759 0 1739700 -452.77759 -452.77759 2.4009525 0.061041652 4.9172341 2.2245818 -452.77759 0 1739800 -452.77759 -452.77759 1.06667 3.5238182 4.5043316 -4.8281399 -452.77759 0 1739900 -452.77759 -452.77759 0.0044510393 -0.03338696 0.44146284 -0.39472276 -452.77759 0 1740000 -452.77759 -452.77759 0.0035381258 0.00043164317 0.0037766572 0.0064060771 -452.77759 0 1740100 -452.77759 -452.77759 0.0001947395 0.00028122015 0.00011670308 0.00018629526 -452.77759 0 1740200 -452.77759 -452.77759 -2.8751479e-07 -9.3609626e-08 -3.3365967e-07 -4.3527507e-07 -452.77759 0 1740300 -452.77759 -452.77759 -2.7842838e-07 -4.238647e-07 -1.0732867e-07 -3.0409176e-07 -452.77759 0 1740320 -452.77759 -452.77759 -1.7402159e-08 -1.9908069e-08 -3.7117948e-08 4.8195413e-09 -452.77759 0 Loop time of 0.756379 on 1 procs for 951 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 = -452.77651075 -452.777591774 -452.777591774 Force two-norm initial, final = 0.479217 5.33329e-11 Force max component initial, final = 0.448994 3.94719e-11 Final line search alpha, max atom move = 1 3.94719e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59679 | 0.59679 | 0.59679 | 0.0 | 78.90 Neigh | 0.058589 | 0.058589 | 0.058589 | 0.0 | 7.75 Comm | 0.027047 | 0.027047 | 0.027047 | 0.0 | 3.58 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.11 Other | | 0.07289 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 148 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740320 -452.81983 -452.81983 -339.64728 -279.49941 -175.75465 -563.68777 -452.81983 0 1740400 -452.82181 -452.82181 36.706406 12.065334 7.0957474 90.958136 -452.82181 0 1740500 -452.82188 -452.82188 -9.5982646 -9.700914 -14.541513 -4.5523671 -452.82188 0 1740600 -452.82189 -452.82189 -0.30009776 -0.16593968 -0.38688351 -0.34747011 -452.82189 0 1740700 -452.82189 -452.82189 -0.11499638 0.066927611 -0.18187576 -0.23004099 -452.82189 0 1740800 -452.82189 -452.82189 0.033070272 0.087355061 -0.035268898 0.047124654 -452.82189 0 1740900 -452.82189 -452.82189 0.048708011 0.0069309838 0.070601999 0.068591049 -452.82189 0 1741000 -452.82189 -452.82189 0.0077276625 -0.013003886 0.018870824 0.01731605 -452.82189 0 1741100 -452.82189 -452.82189 0.0018867563 0.0035731166 -0.0022604651 0.0043476174 -452.82189 0 1741200 -452.82189 -452.82189 4.9571388e-05 4.8944278e-05 0.00016966238 -6.9892491e-05 -452.82189 0 1741300 -452.82189 -452.82189 2.374407e-05 -2.5422367e-05 1.8873643e-05 7.7780935e-05 -452.82189 0 1741400 -452.82189 -452.82189 -1.2361366e-06 -6.23098e-06 -6.4463862e-06 8.9689564e-06 -452.82189 0 1741500 -452.82189 -452.82189 1.2994818e-07 1.694073e-07 1.580716e-07 6.2365635e-08 -452.82189 0 1741513 -452.82189 -452.82189 -4.5538359e-09 1.6359317e-08 -7.6721218e-09 -2.2348703e-08 -452.82189 0 Loop time of 0.985456 on 1 procs for 1193 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 = -452.819828784 -452.821885647 -452.821885647 Force two-norm initial, final = 0.715415 4.88305e-11 Force max component initial, final = 0.599447 2.37666e-11 Final line search alpha, max atom move = 1 2.37666e-11 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77119 | 0.77119 | 0.77119 | 0.0 | 78.26 Neigh | 0.082064 | 0.082064 | 0.082064 | 0.0 | 8.33 Comm | 0.034933 | 0.034933 | 0.034933 | 0.0 | 3.54 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.12 Other | | 0.09588 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 206 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741513 -452.87633 -452.87633 -288.89518 -217.70241 -157.96669 -491.01643 -452.87633 0 1741600 -452.87945 -452.87945 -2.8319091 9.080348 -25.48422 7.9081444 -452.87945 0 1741700 -452.87957 -452.87957 -6.3591149 -14.207032 -10.214452 5.3441389 -452.87957 0 1741800 -452.87958 -452.87958 12.521726 2.1161425 17.399285 18.04975 -452.87958 0 1741900 -452.87959 -452.87959 3.9394253 2.2338835 4.1977942 5.3865981 -452.87959 0 1742000 -452.8796 -452.8796 -0.55459112 -0.21213857 -0.6508052 -0.80082959 -452.8796 0 1742100 -452.8796 -452.8796 0.0046630978 -0.041913253 0.0086538074 0.047248739 -452.8796 0 1742200 -452.8796 -452.8796 0.11149424 0.19810604 0.071293569 0.065083105 -452.8796 0 1742300 -452.8796 -452.8796 -0.00091479007 -0.001484665 -0.0020077198 0.00074801461 -452.8796 0 1742400 -452.8796 -452.8796 -0.00041412701 -0.00027894541 -0.0012627442 0.00029930861 -452.8796 0 1742500 -452.8796 -452.8796 -0.00032712752 0.0002117628 0.00037315773 -0.0015663031 -452.8796 0 1742512 -452.8796 -452.8796 -0.00016504133 0.00010985419 0.00020085104 -0.00080582923 -452.8796 0 Loop time of 0.865315 on 1 procs for 999 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.876328815 -452.879602856 -452.879602856 Force two-norm initial, final = 0.622528 1.13727e-06 Force max component initial, final = 0.522058 8.56922e-07 Final line search alpha, max atom move = 1 8.56922e-07 Iterations, force evaluations = 999 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64308 | 0.64308 | 0.64308 | 0.0 | 74.32 Neigh | 0.10862 | 0.10862 | 0.10862 | 0.0 | 12.55 Comm | 0.031968 | 0.031968 | 0.031968 | 0.0 | 3.69 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.12 Other | | 0.08045 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 268 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742512 -452.95012 -452.95012 -454.42961 -152.1049 -59.802023 -1151.3819 -452.95012 0 1742600 -452.95554 -452.95554 -39.60481 -42.243201 -46.652377 -29.918853 -452.95554 0 1742700 -452.95601 -452.95601 1.4095295 -1.1121862 -1.5092138 6.8499886 -452.95601 0 1742800 -452.95603 -452.95603 -13.449693 -5.3328627 -3.7536202 -31.262597 -452.95603 0 1742900 -452.95604 -452.95604 -2.8113938 -5.1122515 -2.3533348 -0.96859503 -452.95604 0 1743000 -452.95605 -452.95605 -5.490649 -2.2356404 -4.5788428 -9.6574638 -452.95605 0 1743100 -452.95605 -452.95605 -4.7816637 -3.352488 -3.0728461 -7.9196571 -452.95605 0 1743200 -452.95605 -452.95605 -0.019610941 -0.045713554 0.015881953 -0.029001222 -452.95605 0 1743300 -452.95605 -452.95605 -0.12944972 -0.17513055 -0.087352413 -0.12586618 -452.95605 0 1743400 -452.95605 -452.95605 -0.024506513 -0.026365653 -0.015280182 -0.031873705 -452.95605 0 1743500 -452.95605 -452.95605 -0.015216843 0.011422783 -0.031494769 -0.025578544 -452.95605 0 1743600 -452.95605 -452.95605 -0.016506009 -0.036085597 0.02273254 -0.03616497 -452.95605 0 1743700 -452.95605 -452.95605 -0.024303918 -0.04534911 -0.028644236 0.0010815913 -452.95605 0 1743800 -452.95605 -452.95605 -0.037129135 -0.018081834 -0.029830819 -0.063474754 -452.95605 0 1743803 -452.95605 -452.95605 0.01610633 0.0074447929 0.015555106 0.025319091 -452.95605 0 Loop time of 1.28218 on 1 procs for 1291 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 = -452.950117405 -452.95605465 -452.95605465 Force two-norm initial, final = 1.25618 4.57746e-05 Force max component initial, final = 1.22382 2.69245e-05 Final line search alpha, max atom move = 1 2.69245e-05 Iterations, force evaluations = 1291 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95125 | 0.95125 | 0.95125 | 0.0 | 74.19 Neigh | 0.18712 | 0.18712 | 0.18712 | 0.0 | 14.59 Comm | 0.042948 | 0.042948 | 0.042948 | 0.0 | 3.35 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.10 Other | | 0.09937 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 450 Dangerous builds = 348 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743803 -453.03488 -453.03488 -83.971806 193.58138 108.12957 -553.62636 -453.03488 0 1743900 -453.03675 -453.03675 39.980094 78.362555 14.14899 27.428736 -453.03675 0 1744000 -453.03679 -453.03679 -7.9922182 -25.207567 -28.850125 30.081037 -453.03679 0 1744100 -453.0368 -453.0368 -5.1051475 -3.6516751 -6.3877054 -5.276062 -453.0368 0 1744200 -453.0368 -453.0368 -0.17332531 0.26783794 -0.44323406 -0.34457981 -453.0368 0 1744300 -453.0368 -453.0368 -0.011836964 -0.0088218837 0.00074012388 -0.027429131 -453.0368 0 1744400 -453.0368 -453.0368 -0.0058648637 -0.00091671517 -0.0021754551 -0.014502421 -453.0368 0 1744500 -453.0368 -453.0368 -0.0042518538 -0.00098526532 -0.0035223789 -0.0082479171 -453.0368 0 1744600 -453.0368 -453.0368 -6.0047112e-05 -5.5653772e-05 -5.7125969e-05 -6.7361596e-05 -453.0368 0 1744700 -453.0368 -453.0368 -2.1285156e-07 -2.2091402e-07 -1.7444275e-07 -2.4319791e-07 -453.0368 0 1744798 -453.0368 -453.0368 -3.4539145e-08 -3.559817e-08 2.8507764e-08 -9.6527029e-08 -453.0368 0 Loop time of 0.947511 on 1 procs for 995 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 = -453.034877426 -453.03679756 -453.03679756 Force two-norm initial, final = 0.651949 1.15125e-10 Force max component initial, final = 0.588275 1.02604e-10 Final line search alpha, max atom move = 1 1.02604e-10 Iterations, force evaluations = 995 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74619 | 0.74619 | 0.74619 | 0.0 | 78.75 Neigh | 0.091309 | 0.091309 | 0.091309 | 0.0 | 9.64 Comm | 0.030344 | 0.030344 | 0.030344 | 0.0 | 3.20 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.10 Other | | 0.07856 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 226 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744798 -453.11264 -453.11264 21.8225 261.6473 89.435864 -285.61567 -453.11264 0 1744800 -453.11272 -453.11272 56.248358 14.961179 9.1415718 144.64232 -453.11272 0 1744900 -453.11366 -453.11366 -37.709885 -48.560087 -31.82383 -32.745737 -453.11366 0 1745000 -453.11367 -453.11367 -2.7064701 -0.023273074 -0.54498729 -7.5511499 -453.11367 0 1745100 -453.11367 -453.11367 -0.025771332 0.047312957 -0.096730428 -0.027896526 -453.11367 0 1745200 -453.11367 -453.11367 0.080850622 0.069808312 0.260985 -0.088241451 -453.11367 0 1745300 -453.11367 -453.11367 -0.011110943 -0.024701605 -0.009226727 0.0005955012 -453.11367 0 1745400 -453.11367 -453.11367 -0.045483795 -0.061945405 -0.048067882 -0.026438098 -453.11367 0 1745500 -453.11367 -453.11367 -0.0042169008 -0.008721235 -0.011869685 0.0079402177 -453.11367 0 1745600 -453.11367 -453.11367 4.6128508e-05 4.8867681e-05 4.6564093e-05 4.295375e-05 -453.11367 0 1745700 -453.11367 -453.11367 2.1537627e-07 6.9228086e-08 1.7316391e-07 4.0373682e-07 -453.11367 0 1745744 -453.11367 -453.11367 6.1462177e-09 9.6114969e-09 9.4382911e-09 -6.1113493e-10 -453.11367 0 Loop time of 0.856633 on 1 procs for 946 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 = -453.112638051 -453.113672279 -453.113672279 Force two-norm initial, final = 0.440551 2.15999e-11 Force max component initial, final = 0.303465 1.02095e-11 Final line search alpha, max atom move = 1 1.02095e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67015 | 0.67015 | 0.67015 | 0.0 | 78.23 Neigh | 0.082479 | 0.082479 | 0.082479 | 0.0 | 9.63 Comm | 0.027166 | 0.027166 | 0.027166 | 0.0 | 3.17 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.10 Other | | 0.07576 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 144 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745744 -453.1759 -453.1759 1.2784272 126.08344 -150.88076 28.6326 -453.1759 0 1745800 -453.17646 -453.17646 0.7538053 -0.8455203 -1.1338098 4.240746 -453.17646 0 1745900 -453.17646 -453.17646 -0.88230882 -1.2166598 -2.9618989 1.5316322 -453.17646 0 1746000 -453.17646 -453.17646 3.5466213 1.8940563 2.4163982 6.3294095 -453.17646 0 1746100 -453.17646 -453.17646 0.13302579 0.18845337 0.19270781 0.017916181 -453.17646 0 1746200 -453.17646 -453.17646 0.090277123 0.19892867 0.23859388 -0.16669119 -453.17646 0 1746300 -453.17646 -453.17646 0.043561564 -0.029608749 0.067080224 0.093213217 -453.17646 0 1746400 -453.17646 -453.17646 0.029311407 0.031248154 0.040601974 0.016084094 -453.17646 0 1746500 -453.17646 -453.17646 0.017224236 0.019668744 0.015897239 0.016106723 -453.17646 0 1746600 -453.17646 -453.17646 0.083540181 0.092867378 0.07880467 0.078948495 -453.17646 0 1746689 -453.17646 -453.17646 -0.035239571 -0.011828156 -0.045270357 -0.0486202 -453.17646 0 Loop time of 0.778371 on 1 procs for 945 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 = -453.17590347 -453.176464679 -453.176464679 Force two-norm initial, final = 0.237755 9.59567e-05 Force max component initial, final = 0.160307 5.16569e-05 Final line search alpha, max atom move = 1 5.16569e-05 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63318 | 0.63318 | 0.63318 | 0.0 | 81.35 Neigh | 0.045837 | 0.045837 | 0.045837 | 0.0 | 5.89 Comm | 0.025408 | 0.025408 | 0.025408 | 0.0 | 3.26 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.11 Other | | 0.07291 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 120 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746689 -453.22462 -453.22462 207.24229 258.28887 -22.114661 385.55265 -453.22462 0 1746700 -453.22506 -453.22506 -51.489025 -52.410819 -63.715697 -38.34056 -453.22506 0 1746800 -453.22528 -453.22528 -2.4348372 -3.2680635 -4.3578661 0.32141796 -453.22528 0 1746900 -453.22529 -453.22529 2.0204865 0.56562604 -0.4892199 5.9850534 -453.22529 0 1747000 -453.22531 -453.22531 -5.4074321 -3.7881628 -6.4385621 -5.9955713 -453.22531 0 1747100 -453.22531 -453.22531 -1.143498 -0.89300704 -1.3468657 -1.1906214 -453.22531 0 1747200 -453.22531 -453.22531 -0.065709019 -0.17069318 -0.18017191 0.15373803 -453.22531 0 1747300 -453.22531 -453.22531 0.10382152 0.38425932 -0.022710748 -0.050084012 -453.22531 0 1747400 -453.22531 -453.22531 0.034503625 0.052012882 -0.010003441 0.061501435 -453.22531 0 1747500 -453.22531 -453.22531 0.016401621 0.013568174 0.015519296 0.020117394 -453.22531 0 1747593 -453.22531 -453.22531 -0.012208472 -0.0093328934 -0.016080772 -0.011211751 -453.22531 0 Loop time of 0.801516 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.224616959 -453.225307523 -453.225307523 Force two-norm initial, final = 0.500162 3.50364e-05 Force max component initial, final = 0.409633 1.70883e-05 Final line search alpha, max atom move = 1 1.70883e-05 Iterations, force evaluations = 904 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59151 | 0.59151 | 0.59151 | 0.0 | 73.80 Neigh | 0.10327 | 0.10327 | 0.10327 | 0.0 | 12.88 Comm | 0.02999 | 0.02999 | 0.02999 | 0.0 | 3.74 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.11 Other | | 0.07564 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 252 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747593 -453.24582 -453.24582 -123.60419 -71.725065 7.9573539 -307.04484 -453.24582 0 1747600 -453.24593 -453.24593 -423.36126 -477.25737 -440.14437 -352.68203 -453.24593 0 1747700 -453.24618 -453.24618 -2.5911726 -15.180613 1.5523449 5.8547504 -453.24618 0 1747800 -453.24621 -453.24621 1.5712696 5.9414126 6.1558972 -7.3835011 -453.24621 0 1747900 -453.24621 -453.24621 0.80825915 2.2540923 1.5881501 -1.417465 -453.24621 0 1748000 -453.24621 -453.24621 0.091333674 0.095556967 0.0008312184 0.17761284 -453.24621 0 1748100 -453.24621 -453.24621 -0.022928142 -0.017420781 -0.033672629 -0.017691015 -453.24621 0 1748200 -453.24621 -453.24621 -0.00065425185 -0.00064619678 -0.00066654685 -0.00065001191 -453.24621 0 1748300 -453.24621 -453.24621 -3.9854478e-06 -7.4623605e-06 -7.095107e-06 2.601124e-06 -453.24621 0 1748395 -453.24621 -453.24621 -3.1210566e-07 -7.2454763e-07 -6.8055445e-07 4.687851e-07 -453.24621 0 Loop time of 0.778449 on 1 procs for 802 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 = -453.245824882 -453.246211353 -453.246211353 Force two-norm initial, final = 0.340171 1.20794e-09 Force max component initial, final = 0.326239 7.6977e-10 Final line search alpha, max atom move = 1 7.6977e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56352 | 0.56352 | 0.56352 | 0.0 | 72.39 Neigh | 0.074602 | 0.074602 | 0.074602 | 0.0 | 9.58 Comm | 0.025415 | 0.025415 | 0.025415 | 0.0 | 3.26 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.10 Other | | 0.114 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 189 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748395 -453.23861 -453.23861 -22.268411 -58.952523 52.201945 -60.054656 -453.23861 0 1748400 -453.23862 -453.23862 29.977111 33.957428 38.002269 17.971637 -453.23862 0 1748500 -453.23865 -453.23865 -0.0004166323 -1.432032 0.21838532 1.2123967 -453.23865 0 1748600 -453.23865 -453.23865 0.19451932 0.16014192 0.19725616 0.22615988 -453.23865 0 1748700 -453.23865 -453.23865 1.035015 0.8051427 1.7328741 0.56702827 -453.23865 0 1748800 -453.23865 -453.23865 -0.0062718393 -0.010406429 -0.12399575 0.11558666 -453.23865 0 1748900 -453.23865 -453.23865 0.0030262037 0.0030167003 0.002014493 0.0040474177 -453.23865 0 1749000 -453.23865 -453.23865 0.00036765726 0.00040686617 0.0002048033 0.00049130232 -453.23865 0 1749087 -453.23865 -453.23865 -1.0220437e-05 -6.685038e-06 -1.2800565e-05 -1.1175708e-05 -453.23865 0 Loop time of 0.513843 on 1 procs for 692 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 = -453.238612329 -453.238647028 -453.238647028 Force two-norm initial, final = 0.107869 1.99143e-08 Force max component initial, final = 0.0638049 1.35987e-08 Final line search alpha, max atom move = 1 1.35987e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42208 | 0.42208 | 0.42208 | 0.0 | 82.14 Neigh | 0.020588 | 0.020588 | 0.020588 | 0.0 | 4.01 Comm | 0.017536 | 0.017536 | 0.017536 | 0.0 | 3.41 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.12 Other | | 0.05289 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 50 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 : 1749087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749087 -453.20621 -453.20621 -88.787336 -343.92225 -58.349031 135.90927 -453.20621 0 1749100 -453.20633 -453.20633 3.2628515 -10.429716 -14.371904 34.590175 -453.20633 0 1749200 -453.20658 -453.20658 4.3102806 3.9143736 7.164467 1.8520011 -453.20658 0 1749300 -453.20661 -453.20661 12.655554 13.596585 13.080395 11.289682 -453.20661 0 1749400 -453.20663 -453.20663 -4.8326052 -6.0867495 -9.0889519 0.67788565 -453.20663 0 1749500 -453.20664 -453.20664 -4.2947396 -3.5136825 -4.1813022 -5.1892341 -453.20664 0 1749600 -453.20664 -453.20664 0.32042118 0.50260424 0.44437564 0.014283677 -453.20664 0 1749700 -453.20665 -453.20665 -0.12253009 -0.3083725 0.10376156 -0.16297933 -453.20665 0 1749800 -453.20665 -453.20665 -0.022767588 -0.022647287 -0.022308883 -0.023346595 -453.20665 0 1749900 -453.20665 -453.20665 -0.00028787835 0.00018311589 -0.0010256677 -2.1083228e-05 -453.20665 0 1750000 -453.20665 -453.20665 -9.3462388e-07 -3.711246e-06 -4.6947189e-06 5.6020933e-06 -453.20665 0 1750100 -453.20665 -453.20665 -1.7304453e-06 -1.6613855e-06 -1.935572e-06 -1.5943784e-06 -453.20665 0 1750158 -453.20665 -453.20665 -3.7504217e-08 -3.2873493e-08 5.6858287e-09 -8.5324985e-08 -453.20665 0 Loop time of 0.918713 on 1 procs for 1071 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 = -453.206209194 -453.206645381 -453.206645381 Force two-norm initial, final = 0.399841 1.53384e-10 Force max component initial, final = 0.365394 9.06265e-11 Final line search alpha, max atom move = 1 9.06265e-11 Iterations, force evaluations = 1071 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68387 | 0.68387 | 0.68387 | 0.0 | 74.44 Neigh | 0.11453 | 0.11453 | 0.11453 | 0.0 | 12.47 Comm | 0.034385 | 0.034385 | 0.034385 | 0.0 | 3.74 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.11 Other | | 0.08468 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 288 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750158 -453.16165 -453.16165 -351.25198 -280.74176 -273.2566 -499.7576 -453.16165 0 1750200 -453.16229 -453.16229 -19.572234 -2.3677605 10.271223 -66.620165 -453.16229 0 1750300 -453.16247 -453.16247 -3.9392768 -8.0133591 -13.979017 10.174545 -453.16247 0 1750400 -453.16248 -453.16248 -0.93552074 -1.5923145 -1.9410993 0.72685157 -453.16248 0 1750500 -453.16249 -453.16249 -2.6423813 -6.0186812 3.2320246 -5.1404874 -453.16249 0 1750600 -453.16249 -453.16249 0.22666418 -0.24586952 -0.35336917 1.2792312 -453.16249 0 1750700 -453.16249 -453.16249 3.7314807 1.1612299 2.6284705 7.4047415 -453.16249 0 1750800 -453.16249 -453.16249 0.13326436 -0.40693244 -0.13322099 0.93994651 -453.16249 0 1750900 -453.16249 -453.16249 0.00048123566 4.8042599e-05 0.00060564131 0.00079002307 -453.16249 0 1751000 -453.16249 -453.16249 7.7149937e-05 -0.00011840428 -4.416099e-05 0.00039401508 -453.16249 0 1751100 -453.16249 -453.16249 2.2173275e-06 -2.7883782e-07 3.0617512e-06 3.8690691e-06 -453.16249 0 1751195 -453.16249 -453.16249 -6.2693493e-08 -9.8919736e-08 1.3317661e-07 -2.2233736e-07 -453.16249 0 Loop time of 0.86566 on 1 procs for 1037 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.161652338 -453.162492922 -453.162492922 Force two-norm initial, final = 0.678086 2.97353e-10 Force max component initial, final = 0.530974 2.36242e-10 Final line search alpha, max atom move = 1 2.36242e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65027 | 0.65027 | 0.65027 | 0.0 | 75.12 Neigh | 0.10109 | 0.10109 | 0.10109 | 0.0 | 11.68 Comm | 0.031992 | 0.031992 | 0.031992 | 0.0 | 3.70 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.12 Other | | 0.08109 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 260 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751195 -453.10634 -453.10634 42.510311 -118.45481 115.48483 130.50092 -453.10634 0 1751200 -453.10649 -453.10649 -527.17815 -576.19749 -345.66738 -659.66957 -453.10649 0 1751300 -453.10707 -453.10707 0.5515516 -1.7584963 1.7611931 1.6519579 -453.10707 0 1751400 -453.10707 -453.10707 -3.1090718 2.468885 6.5658486 -18.361949 -453.10707 0 1751500 -453.10707 -453.10707 -0.68319269 -0.90340135 -1.0963299 -0.049846801 -453.10707 0 1751600 -453.10707 -453.10707 0.0048336827 0.110836 -0.098928236 0.0025932796 -453.10707 0 1751700 -453.10707 -453.10707 -0.0058745893 0.0078682685 -0.00021079634 -0.02528124 -453.10707 0 1751800 -453.10707 -453.10707 0.00049889525 0.00043996306 7.5036559e-05 0.00098168614 -453.10707 0 1751900 -453.10707 -453.10707 -2.6014121e-07 2.3525019e-06 -5.5584355e-07 -2.577082e-06 -453.10707 0 1752000 -453.10707 -453.10707 8.0670467e-08 1.6803444e-07 2.1423828e-07 -1.4026132e-07 -453.10707 0 1752100 -453.10707 -453.10707 -3.0980381e-07 -8.3754872e-08 -4.0782974e-07 -4.3782681e-07 -453.10707 0 1752200 -453.10707 -453.10707 3.0896856e-08 3.5906968e-08 1.746649e-08 3.931711e-08 -453.10707 0 1752217 -453.10707 -453.10707 7.849157e-09 1.6062639e-08 6.8160703e-09 6.687622e-10 -453.10707 0 Loop time of 1.01265 on 1 procs for 1022 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 = -453.10634383 -453.107073454 -453.107073454 Force two-norm initial, final = 0.254497 1.87955e-11 Force max component initial, final = 0.138622 1.70654e-11 Final line search alpha, max atom move = 1 1.70654e-11 Iterations, force evaluations = 1022 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82348 | 0.82348 | 0.82348 | 0.0 | 81.32 Neigh | 0.078027 | 0.078027 | 0.078027 | 0.0 | 7.71 Comm | 0.031604 | 0.031604 | 0.031604 | 0.0 | 3.12 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.09 Other | | 0.07839 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 162 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752217 -453.04202 -453.04202 94.235109 -52.216622 5.445306 329.47664 -453.04202 0 1752300 -453.04318 -453.04318 1.3139457 -0.79134826 -3.1223851 7.8555704 -453.04318 0 1752400 -453.0432 -453.0432 11.106011 12.745597 12.729491 7.8429452 -453.0432 0 1752500 -453.0432 -453.0432 2.4554897 -0.14985538 2.5091135 5.0072112 -453.0432 0 1752600 -453.0432 -453.0432 0.033637874 0.11927571 -0.0061357043 -0.012226386 -453.0432 0 1752700 -453.0432 -453.0432 0.044500629 0.022117542 0.13041964 -0.019035297 -453.0432 0 1752800 -453.0432 -453.0432 0.026640308 0.012547599 0.052166208 0.015207116 -453.0432 0 1752900 -453.0432 -453.0432 0.021096077 -0.0012007518 0.03332486 0.031164124 -453.0432 0 1753000 -453.0432 -453.0432 3.5253843e-06 0.0001397635 0.0011869491 -0.0013161364 -453.0432 0 1753037 -453.0432 -453.0432 -0.00032588748 -0.00046311385 -0.00041436907 -0.00010017953 -453.0432 0 Loop time of 0.673191 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 = -453.042017298 -453.043202202 -453.043202202 Force two-norm initial, final = 0.381726 6.88875e-07 Force max component initial, final = 0.349992 4.9206e-07 Final line search alpha, max atom move = 1 4.9206e-07 Iterations, force evaluations = 820 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51125 | 0.51125 | 0.51125 | 0.0 | 75.94 Neigh | 0.074421 | 0.074421 | 0.074421 | 0.0 | 11.05 Comm | 0.02447 | 0.02447 | 0.02447 | 0.0 | 3.63 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.11 Other | | 0.06213 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 192 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753037 -453.08998 -453.08998 -339.67449 -115.45939 -476.1293 -427.43477 -453.08998 0 1753100 -453.09159 -453.09159 0.30486019 -3.5525599 -4.4550139 8.9221543 -453.09159 0 1753200 -453.09167 -453.09167 2.7936523 6.5694644 7.4464745 -5.634982 -453.09167 0 1753300 -453.09168 -453.09168 -1.683018 -7.7111738 -0.28365771 2.9457776 -453.09168 0 1753400 -453.09168 -453.09168 9.3544643 12.839365 13.12756 2.0964681 -453.09168 0 1753500 -453.09169 -453.09169 -0.2856308 -0.37819221 -0.55013608 0.07143588 -453.09169 0 1753600 -453.09169 -453.09169 0.68045005 2.4532032 0.7948331 -1.2066861 -453.09169 0 1753700 -453.09169 -453.09169 0.015966482 0.058862053 0.21368626 -0.22464886 -453.09169 0 1753800 -453.09169 -453.09169 3.4139721 5.1536814 1.8390871 3.2491479 -453.09169 0 1753900 -453.09169 -453.09169 -0.013783971 0.0085861363 -0.041015979 -0.0089220706 -453.09169 0 1754000 -453.09169 -453.09169 -0.005197556 0.00036996458 -0.0093224758 -0.0066401569 -453.09169 0 1754067 -453.09169 -453.09169 0.0015318812 0.0022619151 0.0010705584 0.0012631703 -453.09169 0 Loop time of 0.996042 on 1 procs for 1030 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 = -453.089984307 -453.09168702 -453.09168702 Force two-norm initial, final = 0.708393 3.80881e-06 Force max component initial, final = 0.505817 2.40197e-06 Final line search alpha, max atom move = 1 2.40197e-06 Iterations, force evaluations = 1030 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74743 | 0.74743 | 0.74743 | 0.0 | 75.04 Neigh | 0.13549 | 0.13549 | 0.13549 | 0.0 | 13.60 Comm | 0.033114 | 0.033114 | 0.033114 | 0.0 | 3.32 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.10 Other | | 0.07882 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 307 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754067 -453.02833 -453.02833 151.17365 -6.9298734 64.368997 396.08183 -453.02833 0 1754100 -453.02952 -453.02952 5.7728673 38.548512 49.230896 -70.460806 -453.02952 0 1754200 -453.02963 -453.02963 4.5289045 5.5889305 0.24663202 7.7511508 -453.02963 0 1754300 -453.02965 -453.02965 0.95302125 5.1697952 6.1230555 -8.4337869 -453.02965 0 1754400 -453.02965 -453.02965 -0.36336697 -0.80587595 -0.74615686 0.46193191 -453.02965 0 1754500 -453.02965 -453.02965 -0.16716756 -0.076343128 -0.20732175 -0.2178378 -453.02965 0 1754600 -453.02965 -453.02965 -0.32367718 -0.39739149 -0.036477687 -0.53716238 -453.02965 0 1754700 -453.02965 -453.02965 -0.0026849803 0.0032628155 -0.02196652 0.010648763 -453.02965 0 1754800 -453.02965 -453.02965 0.00047965431 0.00055032379 0.00036456176 0.00052407739 -453.02965 0 1754900 -453.02965 -453.02965 1.7062913e-08 3.89423e-08 -1.4613008e-08 2.6859445e-08 -453.02965 0 1755000 -453.02965 -453.02965 -4.4630784e-09 -7.972904e-09 -2.0489216e-08 1.5072885e-08 -453.02965 0 1755006 -453.02965 -453.02965 -7.6328433e-09 1.7050754e-09 -2.5350716e-10 -2.4350098e-08 -453.02965 0 Loop time of 0.886093 on 1 procs for 939 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 = -453.028326014 -453.029650916 -453.029650916 Force two-norm initial, final = 0.451692 3.13059e-11 Force max component initial, final = 0.420692 2.58594e-11 Final line search alpha, max atom move = 1 2.58594e-11 Iterations, force evaluations = 939 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6581 | 0.6581 | 0.6581 | 0.0 | 74.27 Neigh | 0.096883 | 0.096883 | 0.096883 | 0.0 | 10.93 Comm | 0.028573 | 0.028573 | 0.028573 | 0.0 | 3.22 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.10 Other | | 0.1015 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 244 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755006 -452.96744 -452.96744 236.11369 122.01909 96.498198 489.82379 -452.96744 0 1755100 -452.96904 -452.96904 1.046281 -0.54672776 -0.94401137 4.6295822 -452.96904 0 1755200 -452.96907 -452.96907 -9.2431982 -6.4059535 -14.445452 -6.8781894 -452.96907 0 1755300 -452.96908 -452.96908 1.5723256 0.81360992 2.2323099 1.6710569 -452.96908 0 1755400 -452.96908 -452.96908 -0.095774209 -0.49671336 0.074317897 0.13507284 -452.96908 0 1755500 -452.96908 -452.96908 0.0031294085 -0.015614308 0.013504412 0.011498122 -452.96908 0 Loop time of 0.458486 on 1 procs for 494 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 = -452.967436346 -452.969079682 -452.969079682 Force two-norm initial, final = 0.56928 5.24378e-05 Force max component initial, final = 0.520309 1.65888e-05 Final line search alpha, max atom move = 1 1.65888e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31542 | 0.31542 | 0.31542 | 0.0 | 68.80 Neigh | 0.086578 | 0.086578 | 0.086578 | 0.0 | 18.88 Comm | 0.017686 | 0.017686 | 0.017686 | 0.0 | 3.86 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.11 Other | | 0.03825 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 220 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755500 -452.91818 -452.91818 516.92996 694.59501 204.55421 651.64064 -452.91818 0 1755600 -452.92093 -452.92093 4.5822699 12.925483 -1.3423321 2.1636588 -452.92093 0 1755700 -452.92098 -452.92098 12.392017 9.4209567 9.0847463 18.670347 -452.92098 0 1755800 -452.92099 -452.92099 1.7503738 0.90223584 1.93676 2.4121256 -452.92099 0 1755900 -452.92099 -452.92099 0.097940704 0.28671014 -0.15310485 0.16021683 -452.92099 0 1756000 -452.92099 -452.92099 0.0027526564 0.0010332816 0.0046258491 0.0025988387 -452.92099 0 1756100 -452.92099 -452.92099 0.0073566287 0.020345282 0.00061657225 0.0011080317 -452.92099 0 1756200 -452.92099 -452.92099 0.00011309985 6.0074096e-05 0.00022061934 5.8606095e-05 -452.92099 0 1756245 -452.92099 -452.92099 -1.0194883e-06 7.1635206e-06 -9.1904612e-06 -1.0315244e-06 -452.92099 0 Loop time of 0.753353 on 1 procs for 745 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 = -452.918177396 -452.920991154 -452.920991154 Force two-norm initial, final = 1.05395 2.09082e-08 Force max component initial, final = 0.73793 9.76909e-09 Final line search alpha, max atom move = 1 9.76909e-09 Iterations, force evaluations = 745 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57104 | 0.57104 | 0.57104 | 0.0 | 75.80 Neigh | 0.089139 | 0.089139 | 0.089139 | 0.0 | 11.83 Comm | 0.024858 | 0.024858 | 0.024858 | 0.0 | 3.30 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.10 Other | | 0.0674 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 220 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756245 -452.88065 -452.88065 42.691888 -210.33791 8.0518463 330.36173 -452.88065 0 1756300 -452.88122 -452.88122 -73.433257 -70.724659 -27.838515 -121.7366 -452.88122 0 1756400 -452.88126 -452.88126 -0.25856539 -0.0081802686 0.40605761 -1.1735735 -452.88126 0 1756500 -452.88126 -452.88126 -0.30929291 -0.41403994 -0.11917549 -0.3946633 -452.88126 0 1756600 -452.88126 -452.88126 0.80434937 0.56618608 0.93064335 0.91621868 -452.88126 0 1756700 -452.88126 -452.88126 -0.37853915 -0.61497414 -0.37165635 -0.14898697 -452.88126 0 1756800 -452.88126 -452.88126 0.037307319 -0.028360233 0.078141804 0.062140387 -452.88126 0 1756900 -452.88126 -452.88126 0.0025086194 0.0043328059 0.00086675603 0.0023262964 -452.88126 0 1756981 -452.88126 -452.88126 4.8839899e-05 -0.0022216172 0.0025238045 -0.00015566769 -452.88126 0 Loop time of 1.1046 on 1 procs for 736 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 = -452.880647891 -452.881261986 -452.881261986 Force two-norm initial, final = 0.425921 3.60819e-06 Force max component initial, final = 0.351074 2.68212e-06 Final line search alpha, max atom move = 1 2.68212e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86138 | 0.86138 | 0.86138 | 0.0 | 77.98 Neigh | 0.12038 | 0.12038 | 0.12038 | 0.0 | 10.90 Comm | 0.027904 | 0.027904 | 0.027904 | 0.0 | 2.53 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.07 Other | | 0.09401 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 176 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 : 1756981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756981 -452.84628 -452.84628 169.68401 100.54511 43.495268 365.01166 -452.84628 0 1757000 -452.84684 -452.84684 -76.332641 -35.322057 -64.682158 -128.99371 -452.84684 0 1757100 -452.84692 -452.84692 -16.547352 -25.538624 -27.111056 3.0076225 -452.84692 0 1757200 -452.84694 -452.84694 -3.2365998 -4.654643 -1.2382162 -3.8169402 -452.84694 0 1757300 -452.84694 -452.84694 -0.49681701 -0.3555727 0.88119863 -2.016077 -452.84694 0 1757400 -452.84694 -452.84694 -0.046331986 -0.16379966 0.11391171 -0.089108011 -452.84694 0 1757500 -452.84694 -452.84694 -0.0092799894 -0.013043022 -0.0032152971 -0.01158165 -452.84694 0 1757600 -452.84694 -452.84694 -0.0058025482 -0.011830764 -0.0032901756 -0.0022867054 -452.84694 0 1757700 -452.84694 -452.84694 0.00031050302 0.0013172396 -0.00039501457 9.2840042e-06 -452.84694 0 1757800 -452.84694 -452.84694 0.00034184582 0.0004626842 -0.0012790614 0.0018419146 -452.84694 0 1757900 -452.84694 -452.84694 0.0006160742 -0.00070498077 0.00019568673 0.0023575166 -452.84694 0 1758000 -452.84694 -452.84694 5.7415996e-05 6.1538504e-05 -0.00013192356 0.00024263304 -452.84694 0 1758100 -452.84694 -452.84694 3.1449141e-06 6.9603801e-06 7.4958398e-06 -5.0214777e-06 -452.84694 0 1758200 -452.84694 -452.84694 -7.3613912e-09 -2.4033473e-08 -7.3121611e-08 7.5070911e-08 -452.84694 0 1758300 -452.84694 -452.84694 -1.4191128e-08 -1.9277991e-08 -1.3607086e-08 -9.6883076e-09 -452.84694 0 1758341 -452.84694 -452.84694 5.0303378e-10 5.219167e-10 1.7485185e-09 -7.613339e-10 -452.84694 0 Loop time of 1.2139 on 1 procs for 1360 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 = -452.846281616 -452.846942286 -452.846942286 Force two-norm initial, final = 0.415635 2.87438e-12 Force max component initial, final = 0.387911 1.85857e-12 Final line search alpha, max atom move = 1 1.85857e-12 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98091 | 0.98091 | 0.98091 | 0.0 | 80.81 Neigh | 0.069121 | 0.069121 | 0.069121 | 0.0 | 5.69 Comm | 0.040515 | 0.040515 | 0.040515 | 0.0 | 3.34 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Modify | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.12 Other | | 0.1216 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 162 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758341 -452.82281 -452.82281 337.6587 531.7663 50.392615 430.81719 -452.82281 0 1758400 -452.82373 -452.82373 16.514966 -0.12916853 34.953914 14.720154 -452.82373 0 1758500 -452.82379 -452.82379 -4.5527441 -6.5440963 -1.5784204 -5.5357156 -452.82379 0 1758600 -452.82379 -452.82379 -0.12888864 0.90487878 -0.62062118 -0.67092353 -452.82379 0 1758700 -452.82379 -452.82379 -0.067429217 -0.43572309 0.79250812 -0.55907267 -452.82379 0 1758800 -452.82379 -452.82379 0.18552458 0.6644539 0.41863791 -0.52651807 -452.82379 0 1758900 -452.82379 -452.82379 0.065831868 0.14914578 -0.0024834836 0.050833313 -452.82379 0 1759000 -452.82379 -452.82379 0.033500934 0.022952233 0.065383266 0.012167304 -452.82379 0 1759012 -452.82379 -452.82379 0.0088054565 0.0055259804 0.0032106054 0.017679784 -452.82379 0 Loop time of 0.653613 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.822807027 -452.823792155 -452.823792155 Force two-norm initial, final = 0.736279 2.3624e-05 Force max component initial, final = 0.565185 1.87922e-05 Final line search alpha, max atom move = 1 1.87922e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48722 | 0.48722 | 0.48722 | 0.0 | 74.54 Neigh | 0.077326 | 0.077326 | 0.077326 | 0.0 | 11.83 Comm | 0.023438 | 0.023438 | 0.023438 | 0.0 | 3.59 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.11 Other | | 0.06475 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 160 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759012 -452.81567 -452.81567 133.35145 50.086493 38.96046 311.0074 -452.81567 0 1759100 -452.81597 -452.81597 -9.4126448 -13.343394 27.207673 -42.102213 -452.81597 0 1759200 -452.81601 -452.81601 -17.984038 -8.6547114 -31.814369 -13.483034 -452.81601 0 1759300 -452.81601 -452.81601 -3.597597 0.5741841 -18.61591 7.2489348 -452.81601 0 1759400 -452.81602 -452.81602 1.2594727 3.4331515 -1.4404745 1.7857412 -452.81602 0 1759500 -452.81602 -452.81602 0.99301826 3.8258368 -0.021486324 -0.82529567 -452.81602 0 1759599 -452.81602 -452.81602 -0.10700353 -0.08502937 -0.13575417 -0.10022706 -452.81602 0 Loop time of 0.801563 on 1 procs for 587 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 = -452.815668266 -452.816016651 -452.816016651 Force two-norm initial, final = 0.340386 0.000223783 Force max component initial, final = 0.330621 0.000144339 Final line search alpha, max atom move = 1 0.000144339 Iterations, force evaluations = 587 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49708 | 0.49708 | 0.49708 | 0.0 | 62.01 Neigh | 0.17454 | 0.17454 | 0.17454 | 0.0 | 21.77 Comm | 0.045413 | 0.045413 | 0.045413 | 0.0 | 5.67 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.10 Other | | 0.08367 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 254 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759599 -452.81393 -452.81393 25.209653 -319.4456 48.450768 346.62379 -452.81393 0 1759600 -452.81404 -452.81404 -151.8962 -160.5306 -93.985897 -201.1721 -452.81404 0 1759700 -452.81451 -452.81451 -41.290372 -32.544436 -52.564759 -38.761921 -452.81451 0 1759800 -452.81454 -452.81454 20.757259 23.455198 20.858226 17.958353 -452.81454 0 1759900 -452.81455 -452.81455 12.287555 1.3769897 13.083309 22.402365 -452.81455 0 1760000 -452.81458 -452.81458 -2.1269093 -1.0168248 -0.74551231 -4.6183908 -452.81458 0 1760100 -452.81459 -452.81459 -3.8289736 -10.258559 -6.3271513 5.0987892 -452.81459 0 1760200 -452.81459 -452.81459 -1.3597112 -0.21640933 -4.3878321 0.52510778 -452.81459 0 1760300 -452.8146 -452.8146 0.13374233 0.35034954 0.071185986 -0.020308541 -452.8146 0 1760400 -452.8146 -452.8146 -0.034060222 -0.067310712 -0.13027633 0.095406379 -452.8146 0 1760500 -452.8146 -452.8146 0.19493233 0.29468404 0.009250536 0.28086242 -452.8146 0 1760600 -452.8146 -452.8146 0.023346428 -0.00062355576 0.05403076 0.016632079 -452.8146 0 1760700 -452.8146 -452.8146 -0.13661483 -0.17608846 -0.10444084 -0.12931519 -452.8146 0 1760800 -452.8146 -452.8146 -0.0088194856 -0.0041987426 -0.020448977 -0.0018107373 -452.8146 0 1760900 -452.8146 -452.8146 -0.0007291351 -0.001501903 -0.00032886792 -0.00035663441 -452.8146 0 1760953 -452.8146 -452.8146 0.001233429 0.0011094876 0.0019461383 0.00064466114 -452.8146 0 Loop time of 1.47189 on 1 procs for 1354 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 = -452.813934199 -452.814595575 -452.814595575 Force two-norm initial, final = 0.506081 3.66152e-06 Force max component initial, final = 0.368518 2.06924e-06 Final line search alpha, max atom move = 1 2.06924e-06 Iterations, force evaluations = 1354 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97835 | 0.97835 | 0.97835 | 0.0 | 66.47 Neigh | 0.30324 | 0.30324 | 0.30324 | 0.0 | 20.60 Comm | 0.050423 | 0.050423 | 0.050423 | 0.0 | 3.43 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.02 Modify | 0.0014274 | 0.0014274 | 0.0014274 | 0.0 | 0.10 Other | | 0.1382 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 462 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760953 -452.83152 -452.83152 -143.5148 -296.95071 -26.364885 -107.2288 -452.83152 0 1761000 -452.8327 -452.8327 4.5703045 -1.2423378 -9.3295901 24.282841 -452.8327 0 1761100 -452.8329 -452.8329 4.1256124 17.358268 -3.9100078 -1.0714231 -452.8329 0 1761200 -452.83297 -452.83297 6.9316191 19.691863 -17.247788 18.350783 -452.83297 0 1761300 -452.83301 -452.83301 -2.4785611 1.271249 -2.3018627 -6.4050697 -452.83301 0 1761400 -452.83303 -452.83303 1.3919461 -1.9022355 -2.9278106 9.0058845 -452.83303 0 1761500 -452.83305 -452.83305 8.670946 14.388388 16.179014 -4.5545638 -452.83305 0 1761600 -452.83306 -452.83306 1.1163188 4.1938204 1.3024387 -2.1473025 -452.83306 0 1761700 -452.83308 -452.83308 -6.0630539 -4.1323322 -3.1854564 -10.871373 -452.83308 0 1761800 -452.8331 -452.8331 0.33993305 -1.2919006 1.615075 0.69662465 -452.8331 0 1761900 -452.8331 -452.8331 -0.29277183 -0.016931215 -0.703034 -0.15835029 -452.8331 0 1762000 -452.8331 -452.8331 -0.88867775 -0.77610602 -1.3430626 -0.54686467 -452.8331 0 1762100 -452.8331 -452.8331 -0.064548979 -0.092027437 -0.036265394 -0.065354105 -452.8331 0 1762200 -452.8331 -452.8331 -0.012800425 -0.017057354 -0.014749742 -0.0065941784 -452.8331 0 1762300 -452.8331 -452.8331 -0.006411031 -0.011735553 0.0062583792 -0.01375592 -452.8331 0 1762400 -452.8331 -452.8331 -1.4131469e-05 -1.2277066e-05 5.2923539e-06 -3.5409694e-05 -452.8331 0 1762500 -452.8331 -452.8331 -5.7324688e-06 -1.8940407e-05 -2.8862098e-05 3.0605098e-05 -452.8331 0 1762600 -452.8331 -452.8331 -1.967623e-10 7.519559e-08 1.5024347e-07 -2.2602935e-07 -452.8331 0 1762653 -452.8331 -452.8331 1.9298605e-07 1.4827182e-07 1.9685702e-07 2.3382932e-07 -452.8331 0 Loop time of 1.69635 on 1 procs for 1700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.831517104 -452.833096001 -452.833096001 Force two-norm initial, final = 0.351802 3.61503e-10 Force max component initial, final = 0.315741 2.48586e-10 Final line search alpha, max atom move = 1 2.48586e-10 Iterations, force evaluations = 1700 3400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2064 | 1.2064 | 1.2064 | 0.0 | 71.12 Neigh | 0.27022 | 0.27022 | 0.27022 | 0.0 | 15.93 Comm | 0.063866 | 0.063866 | 0.063866 | 0.0 | 3.76 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.02 Modify | 0.0017993 | 0.0017993 | 0.0017993 | 0.0 | 0.11 Other | | 0.1537 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 621 Dangerous builds = 445 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762653 -452.85649 -452.85649 -247.71414 -112.4959 -95.613575 -535.03294 -452.85649 0 1762700 -452.85778 -452.85778 -4.7788118 8.4670641 12.647878 -35.451378 -452.85778 0 1762800 -452.85785 -452.85785 -16.404989 -20.025795 -17.708643 -11.48053 -452.85785 0 1762900 -452.85788 -452.85788 -8.9894058 4.0853555 -25.67543 -5.3781432 -452.85788 0 1763000 -452.85788 -452.85788 -3.720714 -0.39929953 0.18928304 -10.952125 -452.85788 0 1763100 -452.85789 -452.85789 2.9968208 -1.1251075 3.9901921 6.1253777 -452.85789 0 1763200 -452.8579 -452.8579 0.082025868 -0.015939565 0.37216894 -0.11015177 -452.8579 0 1763300 -452.8579 -452.8579 0.08056915 0.13986611 -0.14952679 0.25136812 -452.8579 0 1763310 -452.8579 -452.8579 -0.0037650821 -0.062422278 0.075779804 -0.024652772 -452.8579 0 Loop time of 0.729676 on 1 procs for 657 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 = -452.856486013 -452.857898333 -452.857898333 Force two-norm initial, final = 0.60121 0.000118421 Force max component initial, final = 0.568864 8.05531e-05 Final line search alpha, max atom move = 1 8.05531e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46454 | 0.46454 | 0.46454 | 0.0 | 63.66 Neigh | 0.17559 | 0.17559 | 0.17559 | 0.0 | 24.06 Comm | 0.029525 | 0.029525 | 0.029525 | 0.0 | 4.05 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.10 Other | | 0.05918 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 396 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763310 -452.88423 -452.88423 -134.14826 -14.423736 -61.729458 -326.29157 -452.88423 0 1763400 -452.88498 -452.88498 4.1835624 5.996513 6.4313741 0.12279992 -452.88498 0 1763500 -452.885 -452.885 -5.454012 -2.4440158 -3.5445161 -10.373504 -452.885 0 1763600 -452.885 -452.885 -0.03991301 -0.14894746 -0.10845636 0.13766479 -452.885 0 1763700 -452.885 -452.885 -0.31965232 -0.27829276 -0.10777696 -0.57288725 -452.885 0 1763800 -452.885 -452.885 0.059678878 0.10635399 -0.0012040937 0.073886736 -452.885 0 1763900 -452.885 -452.885 0.021995556 0.02309134 -0.012422971 0.055318299 -452.885 0 1763931 -452.885 -452.885 -0.0060176717 0.0048876159 -0.0093472853 -0.013593346 -452.885 0 Loop time of 0.603154 on 1 procs for 621 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 = -452.884232857 -452.884996412 -452.884996412 Force two-norm initial, final = 0.368216 1.97707e-05 Force max component initial, final = 0.346873 1.44518e-05 Final line search alpha, max atom move = 1 1.44518e-05 Iterations, force evaluations = 621 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4456 | 0.4456 | 0.4456 | 0.0 | 73.88 Neigh | 0.078495 | 0.078495 | 0.078495 | 0.0 | 13.01 Comm | 0.022034 | 0.022034 | 0.022034 | 0.0 | 3.65 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.11 Other | | 0.05624 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 180 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763931 -452.92185 -452.92185 -414.32827 -533.54561 -174.61301 -534.82618 -452.92185 0 1764000 -452.92379 -452.92379 1.0036087 -5.1690349 -6.2413152 14.421176 -452.92379 0 1764100 -452.92387 -452.92387 -30.04664 -30.618907 -30.139389 -29.381622 -452.92387 0 1764200 -452.92387 -452.92387 0.19609819 0.50534721 0.88929422 -0.80634685 -452.92387 0 1764300 -452.92387 -452.92387 0.32443763 0.26227422 0.39186751 0.31917116 -452.92387 0 1764400 -452.92387 -452.92387 0.97752843 1.3750182 0.41360284 1.1439642 -452.92387 0 1764500 -452.92387 -452.92387 -0.065950201 -0.4024935 -0.031722193 0.23636509 -452.92387 0 1764600 -452.92387 -452.92387 0.0023977448 0.0057168647 0.00010914099 0.0013672288 -452.92387 0 1764700 -452.92387 -452.92387 -0.00049061274 -0.00052446834 -0.0003963094 -0.00055106049 -452.92387 0 1764723 -452.92387 -452.92387 1.5083133e-05 2.125087e-05 9.8619925e-06 1.4136538e-05 -452.92387 0 Loop time of 0.73431 on 1 procs for 792 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 = -452.92184854 -452.923869555 -452.923869555 Force two-norm initial, final = 0.841365 3.46608e-08 Force max component initial, final = 0.568507 2.25896e-08 Final line search alpha, max atom move = 1 2.25896e-08 Iterations, force evaluations = 792 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54829 | 0.54829 | 0.54829 | 0.0 | 74.67 Neigh | 0.088153 | 0.088153 | 0.088153 | 0.0 | 12.00 Comm | 0.026404 | 0.026404 | 0.026404 | 0.0 | 3.60 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.11 Other | | 0.0705 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3834 ave 3834 max 3834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 194 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764723 -452.9676 -452.9676 -153.68945 -73.937313 -86.979227 -300.15182 -452.9676 0 1764800 -452.96844 -452.96844 -2.7511474 9.8626151 13.441934 -31.557991 -452.96844 0 1764900 -452.96845 -452.96845 -0.75812156 -0.18069501 -1.8810326 -0.21263711 -452.96845 0 1765000 -452.96845 -452.96845 0.52841712 0.35348898 0.26238016 0.96938222 -452.96845 0 1765100 -452.96845 -452.96845 -0.092101488 0.03564867 -0.058946838 -0.2530063 -452.96845 0 1765200 -452.96845 -452.96845 -0.28157213 -0.31155824 -0.011979095 -0.52117906 -452.96845 0 1765300 -452.96845 -452.96845 0.47185569 -0.048055609 0.68586603 0.77775665 -452.96845 0 1765400 -452.96845 -452.96845 0.028058196 0.029613536 0.026711224 0.02784983 -452.96845 0 1765500 -452.96845 -452.96845 0.00010562051 -0.00094637444 0.0018194486 -0.00055621266 -452.96845 0 1765600 -452.96845 -452.96845 2.3839193e-05 2.578803e-05 2.1752338e-05 2.3977211e-05 -452.96845 0 1765700 -452.96845 -452.96845 -2.6385782e-07 -3.2579863e-07 -2.5670549e-07 -2.0906934e-07 -452.96845 0 1765800 -452.96845 -452.96845 -1.8065523e-08 1.2683003e-08 -3.0259032e-08 -3.662054e-08 -452.96845 0 1765850 -452.96845 -452.96845 3.2312358e-08 1.3835502e-09 5.1835525e-08 4.3717999e-08 -452.96845 0 Loop time of 1.05214 on 1 procs for 1127 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 = -452.967598912 -452.968454774 -452.968454774 Force two-norm initial, final = 0.366247 7.30178e-11 Force max component initial, final = 0.318979 5.5084e-11 Final line search alpha, max atom move = 1 5.5084e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83366 | 0.83366 | 0.83366 | 0.0 | 79.23 Neigh | 0.075019 | 0.075019 | 0.075019 | 0.0 | 7.13 Comm | 0.035999 | 0.035999 | 0.035999 | 0.0 | 3.42 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.12 Other | | 0.106 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3855 ave 3855 max 3855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 178 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 : 1765850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765850 -453.01435 -453.01435 -535.53118 -274.72782 -86.618847 -1245.2469 -453.01435 0 1765900 -453.01986 -453.01986 53.703312 26.314079 -8.3767335 143.17259 -453.01986 0 1766000 -453.02071 -453.02071 -13.909412 15.838778 -0.96854705 -56.598468 -453.02071 0 1766100 -453.02095 -453.02095 -6.5342017 -3.7857632 -4.4226753 -11.394167 -453.02095 0 1766200 -453.02095 -453.02095 -1.2917124 -1.3053722 -1.0475871 -1.5221778 -453.02095 0 1766300 -453.02095 -453.02095 -0.011782322 0.30601635 -0.064502135 -0.27686118 -453.02095 0 1766400 -453.02095 -453.02095 0.49698426 1.051837 0.46800767 -0.028891861 -453.02095 0 1766500 -453.02095 -453.02095 0.12238042 0.19198176 0.070048239 0.10511125 -453.02095 0 1766600 -453.02095 -453.02095 0.013796338 0.053833576 -0.00084778532 -0.011596777 -453.02095 0 1766700 -453.02095 -453.02095 0.029551205 0.01220967 0.051236382 0.025207563 -453.02095 0 1766788 -453.02095 -453.02095 0.0040498316 -0.00073054004 0.0088763363 0.0040036986 -453.02095 0 Loop time of 0.930294 on 1 procs for 938 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 = -453.014353727 -453.020950915 -453.020950915 Force two-norm initial, final = 1.37424 1.12298e-05 Force max component initial, final = 1.32326 9.42509e-06 Final line search alpha, max atom move = 1 9.42509e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67343 | 0.67343 | 0.67343 | 0.0 | 72.39 Neigh | 0.13688 | 0.13688 | 0.13688 | 0.0 | 14.71 Comm | 0.034613 | 0.034613 | 0.034613 | 0.0 | 3.72 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.11 Other | | 0.08423 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3834 ave 3834 max 3834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 296 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766788 -453.07652 -453.07652 -206.10099 6.6754392 -44.072754 -580.90565 -453.07652 0 1766800 -453.07762 -453.07762 -122.36765 -74.702575 -55.01393 -237.38643 -453.07762 0 1766900 -453.07819 -453.07819 20.167834 1.827754 35.71722 22.958529 -453.07819 0 1767000 -453.07824 -453.07824 -0.43298801 2.14972 -2.0096356 -1.4390484 -453.07824 0 1767100 -453.07824 -453.07824 -2.1051178 -1.3140853 -2.1561025 -2.8451656 -453.07824 0 1767200 -453.07824 -453.07824 0.48015935 -0.16093415 1.0241409 0.57727134 -453.07824 0 1767300 -453.07824 -453.07824 -0.06480257 -0.058676813 -0.061792084 -0.073938812 -453.07824 0 1767400 -453.07824 -453.07824 -0.45020049 -0.65992064 -0.2222709 -0.46840992 -453.07824 0 1767500 -453.07824 -453.07824 0.00064166398 -0.056640399 0.065516493 -0.0069511024 -453.07824 0 1767600 -453.07824 -453.07824 -0.014550974 -0.021232881 -0.010072413 -0.012347627 -453.07824 0 1767694 -453.07824 -453.07824 -0.0023240353 -0.0035368958 -0.0011528524 -0.0022823575 -453.07824 0 Loop time of 0.825416 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.076524325 -453.078239892 -453.078239892 Force two-norm initial, final = 0.634392 5.56503e-06 Force max component initial, final = 0.617056 3.75587e-06 Final line search alpha, max atom move = 1 3.75587e-06 Iterations, force evaluations = 906 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63712 | 0.63712 | 0.63712 | 0.0 | 77.19 Neigh | 0.078893 | 0.078893 | 0.078893 | 0.0 | 9.56 Comm | 0.028826 | 0.028826 | 0.028826 | 0.0 | 3.49 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.12 Other | | 0.07944 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 180 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767694 -453.12617 -453.12617 -15.167954 149.32737 22.542008 -217.37324 -453.12617 0 1767700 -453.12654 -453.12654 -85.304646 -130.28812 -178.18108 52.555268 -453.12654 0 1767800 -453.12667 -453.12667 0.13997577 -1.8544394 -1.9677072 4.2420739 -453.12667 0 1767900 -453.12668 -453.12668 0.88875065 0.73286988 0.40856761 1.5248145 -453.12668 0 1768000 -453.12668 -453.12668 -0.18881729 2.4592007 0.22372086 -3.2493735 -453.12668 0 1768100 -453.12668 -453.12668 0.021710225 -0.057046982 -0.031264653 0.15344231 -453.12668 0 1768200 -453.12668 -453.12668 0.13424912 -0.0065445477 0.4134262 -0.0041342859 -453.12668 0 1768285 -453.12668 -453.12668 -0.063316257 -0.12859086 -0.033372309 -0.027985605 -453.12668 0 Loop time of 0.5221 on 1 procs for 591 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 = -453.12616903 -453.126676337 -453.126676337 Force two-norm initial, final = 0.294047 0.000146779 Force max component initial, final = 0.23087 0.000136548 Final line search alpha, max atom move = 1 0.000136548 Iterations, force evaluations = 591 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40646 | 0.40646 | 0.40646 | 0.0 | 77.85 Neigh | 0.046739 | 0.046739 | 0.046739 | 0.0 | 8.95 Comm | 0.01837 | 0.01837 | 0.01837 | 0.0 | 3.52 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.13 Other | | 0.04976 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3834 ave 3834 max 3834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 112 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 : 1768285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768285 -453.16154 -453.16154 246.58423 330.96806 157.61652 251.1681 -453.16154 0 1768300 -453.16174 -453.16174 -33.467866 -72.621077 -37.005255 9.2227334 -453.16174 0 1768400 -453.16181 -453.16181 -17.109654 -8.9864063 -21.694202 -20.648353 -453.16181 0 1768500 -453.16182 -453.16182 1.9269343 -0.53093966 -0.91830609 7.2300487 -453.16182 0 1768600 -453.16183 -453.16183 -2.97465 -1.8342756 -1.6474662 -5.4422083 -453.16183 0 1768700 -453.16184 -453.16184 -13.389788 -12.543464 -12.219988 -15.405912 -453.16184 0 1768800 -453.16184 -453.16184 0.0056919644 -0.053150913 -0.028366338 0.098593145 -453.16184 0 1768900 -453.16184 -453.16184 -7.603182e-06 0.0027531546 0.00012489911 -0.0029008633 -453.16184 0 1769000 -453.16184 -453.16184 -5.401354e-05 0.0025026761 -0.0028280222 0.00016330542 -453.16184 0 1769077 -453.16184 -453.16184 -9.0029486e-05 -8.8875372e-05 -8.6941908e-05 -9.427118e-05 -453.16184 0 Loop time of 0.809953 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 = -453.161542574 -453.161841002 -453.161841002 Force two-norm initial, final = 0.473579 1.81746e-07 Force max component initial, final = 0.351508 1.00126e-07 Final line search alpha, max atom move = 1 1.00126e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56542 | 0.56542 | 0.56542 | 0.0 | 69.81 Neigh | 0.1413 | 0.1413 | 0.1413 | 0.0 | 17.45 Comm | 0.031152 | 0.031152 | 0.031152 | 0.0 | 3.85 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.10 Other | | 0.0711 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3841 ave 3841 max 3841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 320 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769077 -453.18738 -453.18738 587.86225 588.20723 477.13799 698.24153 -453.18738 0 1769100 -453.18866 -453.18866 301.74338 332.72569 136.13013 436.37431 -453.18866 0 1769200 -453.18918 -453.18918 -89.445913 -11.737689 -62.14588 -194.45417 -453.18918 0 1769300 -453.18929 -453.18929 -0.052134442 3.2663475 7.8903064 -11.313057 -453.18929 0 1769400 -453.1893 -453.1893 2.2190549 3.15017 -1.9790098 5.4860043 -453.1893 0 1769500 -453.18933 -453.18933 -29.075599 -30.186278 -31.939759 -25.10076 -453.18933 0 1769600 -453.18933 -453.18933 0.021136752 0.0020828319 0.11644443 -0.055117008 -453.18933 0 1769700 -453.18933 -453.18933 0.14391687 0.34639571 -0.0073303865 0.092685298 -453.18933 0 1769800 -453.18933 -453.18933 -0.014509182 -0.013255046 -0.016460963 -0.013811537 -453.18933 0 1769900 -453.18933 -453.18933 -0.0033434456 0.00070127028 -0.011139967 0.00040835991 -453.18933 0 1770000 -453.18933 -453.18933 -0.002177184 -0.0027609288 -0.004549622 0.00077899877 -453.18933 0 1770100 -453.18933 -453.18933 -4.0250434e-05 -3.9482417e-05 -6.9868921e-05 -1.1399966e-05 -453.18933 0 1770200 -453.18933 -453.18933 -1.1251391e-06 -1.7279426e-06 -4.6918607e-07 -1.1782887e-06 -453.18933 0 1770300 -453.18933 -453.18933 4.8285261e-09 1.1222588e-08 -1.0550383e-08 1.3813373e-08 -453.18933 0 1770342 -453.18933 -453.18933 -4.8424312e-08 -2.7558802e-08 -5.0533478e-08 -6.7180657e-08 -453.18933 0 Loop time of 1.23175 on 1 procs for 1265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.187376736 -453.189328648 -453.189328648 Force two-norm initial, final = 1.09893 9.41895e-11 Force max component initial, final = 0.74168 7.13642e-11 Final line search alpha, max atom move = 1 7.13642e-11 Iterations, force evaluations = 1265 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90656 | 0.90656 | 0.90656 | 0.0 | 73.60 Neigh | 0.16437 | 0.16437 | 0.16437 | 0.0 | 13.34 Comm | 0.045132 | 0.045132 | 0.045132 | 0.0 | 3.66 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.11 Other | | 0.1141 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 382 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770342 -453.19624 -453.19624 -35.558846 19.223101 117.66886 -243.5685 -453.19624 0 1770400 -453.19671 -453.19671 32.897645 76.825093 51.565652 -29.69781 -453.19671 0 1770500 -453.19676 -453.19676 -0.42664617 1.2546501 1.8456205 -4.3802092 -453.19676 0 1770600 -453.19679 -453.19679 0.12769707 -0.51551847 -0.51601433 1.414624 -453.19679 0 1770700 -453.1968 -453.1968 -2.6776119 -4.3544268 -4.6515176 0.97310876 -453.1968 0 1770800 -453.1968 -453.1968 -1.4597283 -0.87518684 -1.3787609 -2.1252373 -453.1968 0 1770900 -453.1968 -453.1968 -0.081049694 -0.57003388 0.21566199 0.11122281 -453.1968 0 1771000 -453.1968 -453.1968 -0.35322312 1.1549766 1.345066 -3.559712 -453.1968 0 1771100 -453.1968 -453.1968 0.041308117 -0.010116005 0.047397938 0.086642417 -453.1968 0 1771200 -453.1968 -453.1968 0.056473797 -0.0032337209 0.091681438 0.080973674 -453.1968 0 1771300 -453.1968 -453.1968 0.04456231 0.01227524 0.059756097 0.061655593 -453.1968 0 1771400 -453.1968 -453.1968 -0.11614262 -0.18863535 -0.13033225 -0.029460271 -453.1968 0 1771500 -453.1968 -453.1968 -0.15329229 -0.20360732 -0.095522115 -0.16074744 -453.1968 0 1771544 -453.1968 -453.1968 -0.016416295 -0.021028586 -0.016118456 -0.012101844 -453.1968 0 Loop time of 1.12995 on 1 procs for 1202 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 = -453.196244029 -453.196801089 -453.196801089 Force two-norm initial, final = 0.296177 3.15806e-05 Force max component initial, final = 0.258797 2.23432e-05 Final line search alpha, max atom move = 1 2.23432e-05 Iterations, force evaluations = 1202 2423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85435 | 0.85435 | 0.85435 | 0.0 | 75.61 Neigh | 0.12734 | 0.12734 | 0.12734 | 0.0 | 11.27 Comm | 0.039831 | 0.039831 | 0.039831 | 0.0 | 3.53 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.11 Other | | 0.1069 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 282 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771544 -453.17712 -453.17712 -88.084121 8.665906 -155.23296 -117.68531 -453.17712 0 1771600 -453.17757 -453.17757 -0.33676997 8.0778627 20.576345 -29.664518 -453.17757 0 1771700 -453.17764 -453.17764 5.0807896 3.7435777 33.539625 -22.040834 -453.17764 0 1771800 -453.17766 -453.17766 -10.943595 -4.2661816 0.18062052 -28.745222 -453.17766 0 1771900 -453.17769 -453.17769 1.7599161 0.94154426 -0.72026289 5.0584669 -453.17769 0 1772000 -453.1777 -453.1777 -9.6518993 -5.9376145 -5.0541809 -17.963902 -453.1777 0 1772100 -453.17772 -453.17772 14.204738 7.9200899 5.4802184 29.213907 -453.17772 0 1772200 -453.17772 -453.17772 -0.099271608 -1.3325537 -1.7229726 2.7577115 -453.17772 0 1772300 -453.17773 -453.17773 -0.13099948 -2.6220706 1.3220928 0.90697928 -453.17773 0 1772400 -453.17773 -453.17773 -3.7045742 -4.8934141 -0.73221795 -5.4880907 -453.17773 0 1772500 -453.17773 -453.17773 -0.39713908 -1.1130508 -2.4793933 2.4010269 -453.17773 0 1772600 -453.17773 -453.17773 -2.3487064 -4.3601356 1.1683544 -3.854338 -453.17773 0 1772700 -453.17774 -453.17774 -0.11403623 -0.23394674 -0.058069968 -0.05009197 -453.17774 0 1772800 -453.17774 -453.17774 0.36101867 0.46468136 0.12911293 0.48926172 -453.17774 0 1772900 -453.17774 -453.17774 0.004092999 0.0033742815 0.0063177257 0.0025869898 -453.17774 0 1773000 -453.17774 -453.17774 -0.004086383 -0.0040857848 -0.0037715767 -0.0044017874 -453.17774 0 1773100 -453.17774 -453.17774 -3.161828e-05 -3.1736038e-05 -3.0927407e-05 -3.2191394e-05 -453.17774 0 1773179 -453.17774 -453.17774 -1.8560817e-07 -1.565911e-07 -2.0196711e-07 -1.9826631e-07 -453.17774 0 Loop time of 1.64006 on 1 procs for 1635 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 = -453.177124634 -453.177735921 -453.177735921 Force two-norm initial, final = 0.217766 3.73939e-10 Force max component initial, final = 0.164939 2.14616e-10 Final line search alpha, max atom move = 1 2.14616e-10 Iterations, force evaluations = 1635 3302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1696 | 1.1696 | 1.1696 | 0.0 | 71.31 Neigh | 0.26102 | 0.26102 | 0.26102 | 0.0 | 15.92 Comm | 0.061107 | 0.061107 | 0.061107 | 0.0 | 3.73 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.02 Modify | 0.0017302 | 0.0017302 | 0.0017302 | 0.0 | 0.11 Other | | 0.1463 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3834 ave 3834 max 3834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 579 Dangerous builds = 404 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773179 -453.13512 -453.13512 -99.38867 -57.132696 -24.980904 -216.05241 -453.13512 0 1773200 -453.13573 -453.13573 74.682162 80.620182 77.616252 65.810052 -453.13573 0 1773300 -453.1359 -453.1359 -18.331 -21.908215 -31.626064 -1.4587222 -453.1359 0 1773400 -453.13594 -453.13594 -5.2812856 -5.6235332 2.5948767 -12.8152 -453.13594 0 1773500 -453.13594 -453.13594 -0.5383019 -0.16363749 -1.3623314 -0.088936815 -453.13594 0 1773600 -453.13595 -453.13595 -0.80530313 -1.8134973 0.52889122 -1.1313033 -453.13595 0 1773700 -453.13595 -453.13595 -0.04354214 -0.046505684 -0.048314588 -0.035806147 -453.13595 0 1773800 -453.13595 -453.13595 0.0014017742 0.0088517708 -0.0031832137 -0.0014632346 -453.13595 0 1773815 -453.13595 -453.13595 -0.0018225001 -0.0013045586 0.0026921222 -0.0068550639 -453.13595 0 Loop time of 0.626973 on 1 procs for 636 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.135119975 -453.13594612 -453.13594612 Force two-norm initial, final = 0.261068 9.24019e-06 Force max component initial, final = 0.22956 7.28438e-06 Final line search alpha, max atom move = 1 7.28438e-06 Iterations, force evaluations = 636 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43581 | 0.43581 | 0.43581 | 0.0 | 69.51 Neigh | 0.11349 | 0.11349 | 0.11349 | 0.0 | 18.10 Comm | 0.02407 | 0.02407 | 0.02407 | 0.0 | 3.84 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.10 Other | | 0.05281 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3848 ave 3848 max 3848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 276 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773815 -453.07389 -453.07389 106.25208 -16.868291 74.07251 261.55203 -453.07389 0 1773900 -453.07505 -453.07505 -8.4506794 -10.227854 -5.0806116 -10.043573 -453.07505 0 1774000 -453.07507 -453.07507 1.0124366 0.64763257 1.3667395 1.0229377 -453.07507 0 1774100 -453.07507 -453.07507 -0.028475492 1.0390537 0.28009707 -1.4045772 -453.07507 0 1774200 -453.07507 -453.07507 0.53244882 1.1532761 0.023604222 0.42046617 -453.07507 0 1774300 -453.07507 -453.07507 -0.044237754 -0.011234454 -0.12975254 0.0082737321 -453.07507 0 1774400 -453.07507 -453.07507 -0.029843752 -0.036945596 -0.050012812 -0.0025728489 -453.07507 0 1774500 -453.07507 -453.07507 -0.013491992 -0.015890192 -0.0016837746 -0.022902008 -453.07507 0 1774560 -453.07507 -453.07507 0.00075917784 -0.0035886128 -0.0086094674 0.014475614 -453.07507 0 Loop time of 0.710556 on 1 procs for 745 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 = -453.073891446 -453.07507226 -453.07507226 Force two-norm initial, final = 0.326126 1.93644e-05 Force max component initial, final = 0.277886 1.53782e-05 Final line search alpha, max atom move = 1 1.53782e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54763 | 0.54763 | 0.54763 | 0.0 | 77.07 Neigh | 0.067994 | 0.067994 | 0.067994 | 0.0 | 9.57 Comm | 0.024815 | 0.024815 | 0.024815 | 0.0 | 3.49 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.11 Other | | 0.0692 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3834 ave 3834 max 3834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 154 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774560 -452.99655 -452.99655 152.24054 -55.618174 57.339591 455.0002 -452.99655 0 1774600 -452.99835 -452.99835 -7.1729053 -2.717481 -2.9039299 -15.897305 -452.99835 0 1774700 -452.99842 -452.99842 20.059626 11.62244 37.359865 11.196573 -452.99842 0 1774800 -452.99845 -452.99845 0.18062893 -0.81052175 -1.8233568 3.1757654 -452.99845 0 1774900 -452.99846 -452.99846 -13.562818 -14.437784 -21.549574 -4.7010969 -452.99846 0 1775000 -452.99846 -452.99846 -0.0071010725 0.15794649 0.14731614 -0.32656584 -452.99846 0 1775100 -452.99846 -452.99846 0.65761624 0.48707549 0.59427019 0.89150303 -452.99846 0 1775200 -452.99846 -452.99846 -0.32660305 -0.31904305 -0.34650147 -0.31426462 -452.99846 0 1775300 -452.99846 -452.99846 0.012080861 -0.0043706316 0.022097444 0.018515771 -452.99846 0 1775400 -452.99846 -452.99846 0.0029561531 -0.00076841652 0.0028287134 0.0068081623 -452.99846 0 1775500 -452.99846 -452.99846 1.6184088e-05 -0.00013745912 0.00011438109 7.1630288e-05 -452.99846 0 1775600 -452.99846 -452.99846 9.5366406e-06 0.00013666155 -0.00016628663 5.8235004e-05 -452.99846 0 1775700 -452.99846 -452.99846 -5.670223e-08 3.3608321e-08 -1.5418055e-07 -4.9534459e-08 -452.99846 0 1775800 -452.99846 -452.99846 -1.5254274e-08 -1.6365357e-08 -1.1850725e-08 -1.754674e-08 -452.99846 0 1775868 -452.99846 -452.99846 -5.0327867e-09 -6.3743581e-12 -4.4555258e-09 -1.063646e-08 -452.99846 0 Loop time of 1.23107 on 1 procs for 1308 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 = -452.996548773 -452.998458418 -452.998458418 Force two-norm initial, final = 0.522008 1.29779e-11 Force max component initial, final = 0.483448 1.12996e-11 Final line search alpha, max atom move = 1 1.12996e-11 Iterations, force evaluations = 1308 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93279 | 0.93279 | 0.93279 | 0.0 | 75.77 Neigh | 0.13547 | 0.13547 | 0.13547 | 0.0 | 11.00 Comm | 0.044177 | 0.044177 | 0.044177 | 0.0 | 3.59 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.11 Other | | 0.117 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 303 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775868 -452.91683 -452.91683 40.203729 -203.15015 -152.95923 476.72056 -452.91683 0 1775900 -452.91838 -452.91838 1.6953403 -2.9782038 -4.8813008 12.945526 -452.91838 0 1776000 -452.9185 -452.9185 -0.23254253 3.0848766 4.1725179 -7.9550221 -452.9185 0 1776100 -452.91851 -452.91851 12.222783 8.5979598 11.014521 17.055868 -452.91851 0 1776200 -452.91852 -452.91852 -4.6555244 -3.7322396 -8.8129849 -1.4213486 -452.91852 0 1776300 -452.91852 -452.91852 -1.1256588 -1.5292097 -0.85645699 -0.99130962 -452.91852 0 1776400 -452.91852 -452.91852 -0.048914365 -0.021165502 0.10662428 -0.23220187 -452.91852 0 1776500 -452.91852 -452.91852 -0.31484106 -0.66491975 0.41988597 -0.69948938 -452.91852 0 1776600 -452.91852 -452.91852 0.013349262 0.015208234 0.0093674129 0.015472141 -452.91852 0 1776700 -452.91852 -452.91852 -0.00050489317 -0.00030582146 -0.00084788891 -0.00036096915 -452.91852 0 1776800 -452.91852 -452.91852 6.5897158e-05 4.9435139e-05 8.0573598e-05 6.7682738e-05 -452.91852 0 1776900 -452.91852 -452.91852 -6.357758e-07 7.108565e-07 4.8763596e-07 -3.1058199e-06 -452.91852 0 1777000 -452.91852 -452.91852 -1.3710644e-06 -2.639634e-06 -1.5528574e-06 7.9298239e-08 -452.91852 0 1777100 -452.91852 -452.91852 -1.3747798e-08 -3.0125803e-08 -1.78481e-09 -9.3327812e-09 -452.91852 0 1777192 -452.91852 -452.91852 -1.9846097e-08 -3.1922367e-08 -1.7230719e-08 -1.0385204e-08 -452.91852 0 Loop time of 1.24025 on 1 procs for 1324 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 = -452.916833673 -452.918516681 -452.918516681 Force two-norm initial, final = 0.596812 5.16503e-11 Force max component initial, final = 0.506583 3.39306e-11 Final line search alpha, max atom move = 1 3.39306e-11 Iterations, force evaluations = 1324 2655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95944 | 0.95944 | 0.95944 | 0.0 | 77.36 Neigh | 0.11415 | 0.11415 | 0.11415 | 0.0 | 9.20 Comm | 0.044587 | 0.044587 | 0.044587 | 0.0 | 3.60 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 0.11 Other | | 0.1204 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3841 ave 3841 max 3841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 260 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777192 -452.8389 -452.8389 253.24496 50.571622 58.701974 650.46127 -452.8389 0 1777200 -452.84081 -452.84081 -149.38346 -108.04817 -102.63156 -237.47065 -452.84081 0 1777300 -452.84151 -452.84151 16.81932 31.183979 8.4957587 10.778221 -452.84151 0 1777400 -452.84153 -452.84153 -0.17074967 -1.610544 -1.0281411 2.1264361 -452.84153 0 1777500 -452.84153 -452.84153 0.20221773 -0.44070063 0.49574541 0.55160841 -452.84153 0 1777600 -452.84153 -452.84153 -2.0042808 0.94128133 -4.556564 -2.3975596 -452.84153 0 1777700 -452.84153 -452.84153 0.20276893 0.19050172 0.19764771 0.22015735 -452.84153 0 1777800 -452.84153 -452.84153 0.003300762 0.0070810243 -0.031566811 0.034388072 -452.84153 0 1777860 -452.84153 -452.84153 3.2327211e-06 0.0016053246 -0.0022234116 0.00062778515 -452.84153 0 Loop time of 0.652267 on 1 procs for 668 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 = -452.838901713 -452.8415308 -452.8415308 Force two-norm initial, final = 0.72455 3.01264e-06 Force max component initial, final = 0.691241 2.36342e-06 Final line search alpha, max atom move = 1 2.36342e-06 Iterations, force evaluations = 668 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47504 | 0.47504 | 0.47504 | 0.0 | 72.83 Neigh | 0.092906 | 0.092906 | 0.092906 | 0.0 | 14.24 Comm | 0.023915 | 0.023915 | 0.023915 | 0.0 | 3.67 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.12 Other | | 0.0595 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3848 ave 3848 max 3848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 204 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777860 -452.77364 -452.77364 452.36758 372.3725 197.351 787.37923 -452.77364 0 1777900 -452.77698 -452.77698 -4.1841609 -16.999666 -1.3519226 5.7991059 -452.77698 0 1778000 -452.77724 -452.77724 4.7272162 1.2895262 9.5904984 3.301624 -452.77724 0 1778100 -452.77724 -452.77724 -0.29169054 -0.42329892 -0.72105327 0.26928059 -452.77724 0 1778200 -452.77724 -452.77724 -0.14975128 -0.58709164 -0.61485285 0.75269064 -452.77724 0 1778300 -452.77724 -452.77724 -0.17095365 -0.18851914 -0.30283192 -0.021509907 -452.77724 0 1778400 -452.77724 -452.77724 -0.090829723 -0.17348153 0.12329816 -0.2223058 -452.77724 0 1778500 -452.77724 -452.77724 0.14898276 0.21341357 0.15927315 0.074261551 -452.77724 0 1778596 -452.77724 -452.77724 -0.00058625984 -0.00055308443 -0.00078904489 -0.00041665021 -452.77724 0 Loop time of 0.677052 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.773642761 -452.777242827 -452.777242827 Force two-norm initial, final = 0.975442 1.56828e-06 Force max component initial, final = 0.836879 8.39019e-07 Final line search alpha, max atom move = 1 8.39019e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51186 | 0.51186 | 0.51186 | 0.0 | 75.60 Neigh | 0.074325 | 0.074325 | 0.074325 | 0.0 | 10.98 Comm | 0.024616 | 0.024616 | 0.024616 | 0.0 | 3.64 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.11 Other | | 0.06538 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 166 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778596 -452.72246 -452.72246 275.38869 4.2252179 120.86174 701.07911 -452.72246 0 1778600 -452.72268 -452.72268 -23.445487 -119.17425 -174.69533 223.53312 -452.72268 0 1778700 -452.72506 -452.72506 21.713354 27.076161 30.358937 7.7049628 -452.72506 0 1778800 -452.72513 -452.72513 -30.350895 -57.935601 -55.413728 22.296644 -452.72513 0 1778900 -452.72514 -452.72514 1.2892946 1.1067542 2.2522156 0.50891403 -452.72514 0 1779000 -452.72514 -452.72514 2.4815173 3.1380526 4.3311329 -0.024633781 -452.72514 0 1779082 -452.72514 -452.72514 0.04757765 0.09826763 -0.032947471 0.077412791 -452.72514 0 Loop time of 0.513072 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.722456834 -452.725141821 -452.725141821 Force two-norm initial, final = 0.775174 0.00015866 Force max component initial, final = 0.745368 0.000104523 Final line search alpha, max atom move = 1 0.000104523 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3475 | 0.3475 | 0.3475 | 0.0 | 67.73 Neigh | 0.10058 | 0.10058 | 0.10058 | 0.0 | 19.60 Comm | 0.020135 | 0.020135 | 0.020135 | 0.0 | 3.92 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.11 Other | | 0.04421 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 230 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779082 -452.68085 -452.68085 373.63931 64.260521 174.67313 881.98428 -452.68085 0 1779100 -452.6828 -452.6828 219.15644 319.73496 312.91092 24.823428 -452.6828 0 1779200 -452.68332 -452.68332 36.010243 2.1886665 35.440097 70.401965 -452.68332 0 1779300 -452.68339 -452.68339 -3.8195656 -1.3544378 -1.7898908 -8.3143683 -452.68339 0 1779400 -452.68339 -452.68339 -1.0354115 -1.293128 -2.3746913 0.56158474 -452.68339 0 1779500 -452.68339 -452.68339 -0.21334794 0.19314756 -0.55242093 -0.28077046 -452.68339 0 1779600 -452.68339 -452.68339 -0.00035486124 0.0045532061 0.0045215261 -0.010139316 -452.68339 0 1779700 -452.68339 -452.68339 0.01557842 -0.033590275 0.088942233 -0.0086166975 -452.68339 0 1779800 -452.68339 -452.68339 -0.079643401 -0.06146559 -0.10999779 -0.067466825 -452.68339 0 1779900 -452.68339 -452.68339 -0.0030261031 -0.0021329306 -0.0084904969 0.0015451183 -452.68339 0 1780000 -452.68339 -452.68339 -7.2016957e-05 0.00013541567 -0.00032309313 -2.8373415e-05 -452.68339 0 1780075 -452.68339 -452.68339 0.00038027034 0.00085946257 0.00011785639 0.00016349204 -452.68339 0 Loop time of 0.975996 on 1 procs for 993 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 = -452.680851 -452.683394073 -452.683394073 Force two-norm initial, final = 0.973271 1.0025e-06 Force max component initial, final = 0.937917 9.14253e-07 Final line search alpha, max atom move = 1 9.14253e-07 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7195 | 0.7195 | 0.7195 | 0.0 | 73.72 Neigh | 0.12949 | 0.12949 | 0.12949 | 0.0 | 13.27 Comm | 0.035473 | 0.035473 | 0.035473 | 0.0 | 3.63 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.12 Other | | 0.09019 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 284 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780075 -452.64837 -452.64837 250.27319 76.369543 104.77198 569.67805 -452.64837 0 1780100 -452.64984 -452.64984 -79.551945 -64.68372 -81.393641 -92.578473 -452.64984 0 1780200 -452.65058 -452.65058 -3.2513376 -3.6601352 -8.4275682 2.3336906 -452.65058 0 1780300 -452.65062 -452.65062 -10.466595 -1.656841 2.1474915 -31.890435 -452.65062 0 1780400 -452.65065 -452.65065 -7.9675165 -4.283774 -4.5996617 -15.019114 -452.65065 0 1780500 -452.65066 -452.65066 -19.907452 -7.5599358 -22.353733 -29.808686 -452.65066 0 1780600 -452.65067 -452.65067 3.9563712 -1.8351837 10.079376 3.6249215 -452.65067 0 1780700 -452.65067 -452.65067 0.01643401 -0.99462686 -1.4587011 2.50263 -452.65067 0 1780800 -452.65068 -452.65068 5.2053483 0.51404421 9.1745673 5.9274334 -452.65068 0 1780900 -452.65068 -452.65068 -0.085667848 -0.31500811 0.32068922 -0.26268466 -452.65068 0 1781000 -452.65068 -452.65068 -0.12105425 -0.20364116 -0.027245458 -0.13227612 -452.65068 0 1781100 -452.65068 -452.65068 -0.02944557 -0.025002016 -0.029411801 -0.033922895 -452.65068 0 1781200 -452.65068 -452.65068 -5.0407854e-07 -6.2856992e-06 5.8173216e-07 4.1917314e-06 -452.65068 0 1781300 -452.65068 -452.65068 -2.5886619e-06 -4.6976303e-06 -7.9208815e-06 4.852526e-06 -452.65068 0 1781400 -452.65068 -452.65068 -6.7606384e-08 -2.8800513e-07 1.6211799e-07 -7.6932017e-08 -452.65068 0 1781500 -452.65068 -452.65068 2.310657e-08 9.5145649e-09 3.4303704e-08 2.5501441e-08 -452.65068 0 1781514 -452.65068 -452.65068 -5.3102255e-09 -5.3077949e-09 -7.1236422e-09 -3.4992395e-09 -452.65068 0 Loop time of 1.36281 on 1 procs for 1439 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 = -452.64837214 -452.650680011 -452.650680011 Force two-norm initial, final = 0.633032 1.84418e-11 Force max component initial, final = 0.605913 7.57942e-12 Final line search alpha, max atom move = 1 7.57942e-12 Iterations, force evaluations = 1439 2878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0035 | 1.0035 | 1.0035 | 0.0 | 73.64 Neigh | 0.18256 | 0.18256 | 0.18256 | 0.0 | 13.40 Comm | 0.049993 | 0.049993 | 0.049993 | 0.0 | 3.67 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.02 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.11 Other | | 0.1249 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3848 ave 3848 max 3848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 412 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781514 -452.62763 -452.62763 46.322041 226.55236 -31.382604 -56.203629 -452.62763 0 1781600 -452.628 -452.628 1.3428513 2.2654768 2.4788874 -0.71581023 -452.628 0 1781700 -452.62801 -452.62801 5.5801869 12.048577 7.4091115 -2.7171274 -452.62801 0 1781800 -452.62802 -452.62802 2.808772 10.251123 -15.60245 13.777643 -452.62802 0 1781900 -452.62803 -452.62803 -6.6620814 -8.4737539 -5.7544548 -5.7580356 -452.62803 0 1782000 -452.62803 -452.62803 -0.30154001 0.20356419 -0.63770443 -0.47047979 -452.62803 0 1782100 -452.62803 -452.62803 0.017624929 0.013745389 0.047763481 -0.0086340823 -452.62803 0 1782200 -452.62803 -452.62803 0.07424219 0.069133224 0.084956975 0.06863637 -452.62803 0 1782300 -452.62803 -452.62803 0.0070538903 0.0095789785 0.0041943025 0.0073883899 -452.62803 0 1782400 -452.62803 -452.62803 0.0032806196 0.0041514864 0.002057651 0.0036327214 -452.62803 0 1782500 -452.62803 -452.62803 0.0018301418 0.005121644 -0.00046889081 0.00083767213 -452.62803 0 1782600 -452.62803 -452.62803 6.3891472e-05 -0.00037977652 0.00025427167 0.00031717927 -452.62803 0 1782608 -452.62803 -452.62803 -1.6437632e-05 -3.1586802e-05 0.00010818704 -0.00012591313 -452.62803 0 Loop time of 1.1651 on 1 procs for 1094 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 = -452.627626769 -452.628034121 -452.628034121 Force two-norm initial, final = 0.259809 3.31457e-07 Force max component initial, final = 0.241022 1.33972e-07 Final line search alpha, max atom move = 1 1.33972e-07 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88641 | 0.88641 | 0.88641 | 0.0 | 76.08 Neigh | 0.11691 | 0.11691 | 0.11691 | 0.0 | 10.03 Comm | 0.056802 | 0.056802 | 0.056802 | 0.0 | 4.88 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.10 Other | | 0.1036 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 267 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782608 -452.62226 -452.62226 228.5974 452.94384 20.563209 212.28515 -452.62226 0 1782700 -452.62258 -452.62258 -0.68775806 -2.3082929 1.2018645 -0.95684576 -452.62258 0 1782800 -452.62258 -452.62258 0.35839547 0.15911932 0.18875799 0.72730909 -452.62258 0 1782900 -452.62258 -452.62258 -0.035008537 -0.008513258 -0.036866861 -0.059645493 -452.62258 0 1783000 -452.62258 -452.62258 -0.1489112 -0.17686925 -0.1938384 -0.076025943 -452.62258 0 1783100 -452.62258 -452.62258 0.011044424 0.0081783787 0.013732585 0.011222308 -452.62258 0 1783200 -452.62258 -452.62258 5.3055026e-06 1.6051514e-05 -3.6749481e-05 3.6614475e-05 -452.62258 0 1783222 -452.62258 -452.62258 3.7865275e-06 -3.7345552e-06 5.5913529e-06 9.5027848e-06 -452.62258 0 Loop time of 0.626487 on 1 procs for 614 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 = -452.622264959 -452.622581362 -452.622581362 Force two-norm initial, final = 0.536257 2.8035e-08 Force max component initial, final = 0.481888 1.01112e-08 Final line search alpha, max atom move = 1 1.01112e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50158 | 0.50158 | 0.50158 | 0.0 | 80.06 Neigh | 0.049299 | 0.049299 | 0.049299 | 0.0 | 7.87 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 3.10 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.11 Other | | 0.05533 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 108 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783222 -452.62307 -452.62307 5.5388703 44.615646 -13.876189 -14.122847 -452.62307 0 1783300 -452.62309 -452.62309 -0.22927805 -0.6331333 -0.72783444 0.67313359 -452.62309 0 1783400 -452.62309 -452.62309 -2.0307738 1.2804441 -7.0374955 -0.33527 -452.62309 0 1783500 -452.62309 -452.62309 -0.17633063 0.13283839 -0.15419014 -0.50764015 -452.62309 0 1783600 -452.62309 -452.62309 -0.018262514 -0.034598965 -0.014246988 -0.0059415899 -452.62309 0 1783700 -452.62309 -452.62309 -0.063989544 -0.039620919 -0.02659445 -0.12575326 -452.62309 0 1783778 -452.62309 -452.62309 -0.0047323757 -0.0046831257 -0.002832249 -0.0066817523 -452.62309 0 Loop time of 0.970949 on 1 procs for 556 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 = -452.623073471 -452.62309348 -452.62309348 Force two-norm initial, final = 0.0545261 1.02609e-05 Force max component initial, final = 0.0474725 7.10972e-06 Final line search alpha, max atom move = 1 7.10972e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81874 | 0.81874 | 0.81874 | 0.0 | 84.32 Neigh | 0.032274 | 0.032274 | 0.032274 | 0.0 | 3.32 Comm | 0.015997 | 0.015997 | 0.015997 | 0.0 | 1.65 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.06 Other | | 0.1032 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 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 : 1783778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783778 -452.63802 -452.63802 -327.10895 -622.97968 -46.980329 -311.36685 -452.63802 0 1783800 -452.63866 -452.63866 -31.417001 -25.759191 -47.457883 -21.03393 -452.63866 0 1783900 -452.63873 -452.63873 0.58503899 -0.41218331 0.99656979 1.1707305 -452.63873 0 1784000 -452.63873 -452.63873 -4.2223601 0.57342837 -6.7826068 -6.4579019 -452.63873 0 1784100 -452.63873 -452.63873 0.53806912 0.51166431 0.29964042 0.80290264 -452.63873 0 1784200 -452.63873 -452.63873 -0.039335732 -0.073780411 -0.082289452 0.038062668 -452.63873 0 1784300 -452.63873 -452.63873 -0.012936861 -0.004293006 -0.034949753 0.00043217607 -452.63873 0 1784349 -452.63873 -452.63873 0.0099703349 0.029408234 -0.0015276237 0.0020303943 -452.63873 0 Loop time of 1.09903 on 1 procs for 571 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 = -452.638016327 -452.638730374 -452.638730374 Force two-norm initial, final = 0.748642 3.44936e-05 Force max component initial, final = 0.662872 3.12988e-05 Final line search alpha, max atom move = 1 3.12988e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88556 | 0.88556 | 0.88556 | 0.0 | 80.58 Neigh | 0.098797 | 0.098797 | 0.098797 | 0.0 | 8.99 Comm | 0.042917 | 0.042917 | 0.042917 | 0.0 | 3.91 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.06 Other | | 0.07098 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784349 -452.66683 -452.66683 -142.36034 -100.17659 -57.256703 -269.64774 -452.66683 0 1784400 -452.66724 -452.66724 -15.123052 -4.0156624 -21.594731 -19.758764 -452.66724 0 1784500 -452.66726 -452.66726 1.4715433 0.37176465 0.0024358124 4.0404294 -452.66726 0 1784600 -452.66727 -452.66727 0.47097862 1.7444801 -0.83351427 0.50197003 -452.66727 0 1784700 -452.66727 -452.66727 0.83536074 0.73363001 1.1505367 0.62191555 -452.66727 0 1784800 -452.66727 -452.66727 0.032828923 0.05357006 0.21997237 -0.17505566 -452.66727 0 1784900 -452.66727 -452.66727 0.006185469 -0.0078550414 0.01023723 0.016174219 -452.66727 0 1785000 -452.66727 -452.66727 0.0015340418 -0.0048242427 0.0029587999 0.0064675681 -452.66727 0 1785042 -452.66727 -452.66727 -0.0018826961 0.0034605125 -0.005278642 -0.0038299586 -452.66727 0 Loop time of 1.43504 on 1 procs for 693 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 = -452.666833489 -452.667266653 -452.667266653 Force two-norm initial, final = 0.322343 8.11162e-06 Force max component initial, final = 0.286864 5.61495e-06 Final line search alpha, max atom move = 1 5.61495e-06 Iterations, force evaluations = 693 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.022 | 1.022 | 1.022 | 0.0 | 71.22 Neigh | 0.17317 | 0.17317 | 0.17317 | 0.0 | 12.07 Comm | 0.026162 | 0.026162 | 0.026162 | 0.0 | 1.82 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.2127 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 182 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785042 -452.70242 -452.70242 -152.02759 -27.477507 -78.821955 -349.78332 -452.70242 0 1785100 -452.7031 -452.7031 1.2959858 -2.9149628 -4.0022587 10.805179 -452.7031 0 1785200 -452.70314 -452.70314 -0.68857482 -0.8764061 -0.94032513 -0.24899324 -452.70314 0 1785300 -452.70314 -452.70314 -0.59541534 0.0062886334 -0.65970775 -1.1328269 -452.70314 0 1785400 -452.70314 -452.70314 0.070315313 0.017099463 0.15299465 0.040851828 -452.70314 0 1785500 -452.70314 -452.70314 0.00044269532 -0.0014780512 0.00024405078 0.0025620863 -452.70314 0 1785571 -452.70314 -452.70314 -0.00026205551 -0.00027563063 -0.00021189218 -0.00029864371 -452.70314 0 Loop time of 0.838321 on 1 procs for 529 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 = -452.702418694 -452.703139361 -452.703139361 Force two-norm initial, final = 0.396239 5.27925e-07 Force max component initial, final = 0.372084 3.17708e-07 Final line search alpha, max atom move = 1 3.17708e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57407 | 0.57407 | 0.57407 | 0.0 | 68.48 Neigh | 0.15582 | 0.15582 | 0.15582 | 0.0 | 18.59 Comm | 0.022201 | 0.022201 | 0.022201 | 0.0 | 2.65 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.08 Other | | 0.08541 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 206 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785571 -452.74386 -452.74386 -184.11077 -22.751512 -94.741975 -434.83882 -452.74386 0 1785600 -452.74487 -452.74487 -4.7444689 -25.87084 -29.849313 41.486746 -452.74487 0 1785700 -452.74497 -452.74497 12.571447 -1.2359728 -4.4493397 43.399653 -452.74497 0 1785800 -452.74498 -452.74498 -2.2065246 -0.12456841 0.42137005 -6.9163754 -452.74498 0 1785900 -452.74499 -452.74499 0.42761459 1.0532647 0.76035916 -0.53078003 -452.74499 0 1786000 -452.74499 -452.74499 -0.049917527 -0.096507197 -0.10446419 0.051218811 -452.74499 0 1786100 -452.74499 -452.74499 0.049285113 0.430437 -0.067454358 -0.21512731 -452.74499 0 1786200 -452.74499 -452.74499 -0.21220324 -0.35566833 0.11724012 -0.39818151 -452.74499 0 1786300 -452.74499 -452.74499 -0.023073361 -0.01272412 -0.048188864 -0.0083070988 -452.74499 0 1786307 -452.74499 -452.74499 0.030092485 0.043826769 0.055922839 -0.0094721529 -452.74499 0 Loop time of 1.20775 on 1 procs for 736 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 = -452.743861663 -452.744988652 -452.744988652 Force two-norm initial, final = 0.49099 8.13862e-05 Force max component initial, final = 0.462519 5.94748e-05 Final line search alpha, max atom move = 1 5.94748e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83557 | 0.83557 | 0.83557 | 0.0 | 69.18 Neigh | 0.22233 | 0.22233 | 0.22233 | 0.0 | 18.41 Comm | 0.055435 | 0.055435 | 0.055435 | 0.0 | 4.59 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.08 Other | | 0.09331 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 283 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786307 -452.78884 -452.78884 -218.3504 -51.266509 -101.16531 -502.61937 -452.78884 0 1786400 -452.79046 -452.79046 5.1997313 -1.799888 -2.0747109 19.473793 -452.79046 0 1786500 -452.79048 -452.79048 -0.067738888 -1.0063519 -0.87436889 1.6775041 -452.79048 0 1786600 -452.79049 -452.79049 -0.1016778 -0.050793929 -0.075073586 -0.17916587 -452.79049 0 1786700 -452.79049 -452.79049 -0.80051981 -0.33283174 -0.91594516 -1.1527825 -452.79049 0 1786800 -452.79049 -452.79049 -0.053668731 -0.26570456 0.059904294 0.044794076 -452.79049 0 1786805 -452.79049 -452.79049 0.021833427 0.025567003 -0.024544298 0.064477576 -452.79049 0 Loop time of 1.13568 on 1 procs for 498 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 = -452.788843036 -452.79048593 -452.79048593 Force two-norm initial, final = 0.56832 0.000101559 Force max component initial, final = 0.534553 6.85804e-05 Final line search alpha, max atom move = 1 6.85804e-05 Iterations, force evaluations = 498 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76509 | 0.76509 | 0.76509 | 0.0 | 67.37 Neigh | 0.22353 | 0.22353 | 0.22353 | 0.0 | 19.68 Comm | 0.034684 | 0.034684 | 0.034684 | 0.0 | 3.05 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.05 Other | | 0.1117 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 244 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786805 -452.84571 -452.84571 -324.44966 -318.36074 -145.56245 -509.42579 -452.84571 0 1786900 -452.84918 -452.84918 -31.222241 -18.252359 1.270125 -76.684488 -452.84918 0 1787000 -452.84933 -452.84933 -2.2352706 0.26517059 0.61496198 -7.5859444 -452.84933 0 1787100 -452.84938 -452.84938 -15.240773 -15.613634 -15.313685 -14.795 -452.84938 0 1787200 -452.8494 -452.8494 -0.4489128 -0.064314825 -0.10185543 -1.1805681 -452.8494 0 1787300 -452.8494 -452.8494 4.6298608 4.0582083 5.3382949 4.493079 -452.8494 0 1787400 -452.8494 -452.8494 0.077117329 -0.088215056 0.29953776 0.020029284 -452.8494 0 1787500 -452.8494 -452.8494 0.0046213367 -0.0050676789 0.014130703 0.0048009856 -452.8494 0 1787600 -452.8494 -452.8494 -0.0020511614 0.0051702047 -0.0089658962 -0.0023577926 -452.8494 0 1787700 -452.8494 -452.8494 0.0012086376 0.0011960618 0.0013734863 0.0010563648 -452.8494 0 1787800 -452.8494 -452.8494 -3.7583046e-05 -0.00019891843 1.1948189e-05 7.4221106e-05 -452.8494 0 1787900 -452.8494 -452.8494 -1.9165218e-07 -2.8058084e-06 2.2369627e-06 -6.110835e-09 -452.8494 0 1788000 -452.8494 -452.8494 -3.5643748e-08 3.463812e-08 -1.0159929e-07 -3.9970072e-08 -452.8494 0 1788100 -452.8494 -452.8494 -5.2040918e-09 -3.737758e-09 -2.4102839e-08 1.2228322e-08 -452.8494 0 1788115 -452.8494 -452.8494 -4.5223752e-08 -5.6450912e-08 -3.0345543e-08 -4.88748e-08 -452.8494 0 Loop time of 1.82687 on 1 procs for 1310 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 = -452.845714114 -452.849402799 -452.849402799 Force two-norm initial, final = 0.684762 8.65534e-11 Force max component initial, final = 0.541709 6.0015e-11 Final line search alpha, max atom move = 1 6.0015e-11 Iterations, force evaluations = 1310 2627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2436 | 1.2436 | 1.2436 | 0.0 | 68.07 Neigh | 0.29748 | 0.29748 | 0.29748 | 0.0 | 16.28 Comm | 0.070458 | 0.070458 | 0.070458 | 0.0 | 3.86 Output | 0.010472 | 0.010472 | 0.010472 | 0.0 | 0.57 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.07 Other | | 0.2035 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 304 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788115 -452.92552 -452.92552 -377.89317 -76.666657 65.158628 -1122.1715 -452.92552 0 1788200 -452.93101 -452.93101 -18.139801 -15.135256 -3.0921932 -36.191953 -452.93101 0 1788300 -452.9313 -452.9313 -4.0429645 -2.6690668 -2.2847897 -7.1750369 -452.9313 0 1788400 -452.93132 -452.93132 0.14887605 -0.87627701 -0.76148484 2.08439 -452.93132 0 1788500 -452.93132 -452.93132 0.76773197 -1.5513148 -1.9508032 5.8053139 -452.93132 0 1788600 -452.93132 -452.93132 -0.16559736 1.4814693 -1.6767491 -0.30151235 -452.93132 0 1788700 -452.93133 -452.93133 2.041492 6.9520859 -0.40316646 -0.42444333 -452.93133 0 1788800 -452.93133 -452.93133 0.012377657 0.01637672 0.0080899058 0.012666344 -452.93133 0 1788900 -452.93133 -452.93133 -6.0355384e-05 0.0031298373 -6.3512004e-05 -0.0032473914 -452.93133 0 1788989 -452.93133 -452.93133 1.8884777e-06 -2.0281459e-05 1.2391278e-05 1.3555614e-05 -452.93133 0 Loop time of 1.18737 on 1 procs for 874 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 = -452.925517549 -452.931325371 -452.931325371 Force two-norm initial, final = 1.21724 1.07819e-07 Force max component initial, final = 1.19289 2.63274e-08 Final line search alpha, max atom move = 1 2.63274e-08 Iterations, force evaluations = 874 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85098 | 0.85098 | 0.85098 | 0.0 | 71.67 Neigh | 0.20384 | 0.20384 | 0.20384 | 0.0 | 17.17 Comm | 0.041784 | 0.041784 | 0.041784 | 0.0 | 3.52 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.08 Other | | 0.08963 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 341 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788989 -453.0181 -453.0181 -129.39201 150.84525 71.758326 -610.77959 -453.0181 0 1789000 -453.01931 -453.01931 -680.57694 -761.63743 -755.10949 -524.9839 -453.01931 0 1789100 -453.0204 -453.0204 17.511374 22.109058 14.691502 15.733561 -453.0204 0 1789200 -453.02046 -453.02046 -2.0310848 -1.0132132 -1.0957467 -3.9842944 -453.02046 0 1789300 -453.02046 -453.02046 -0.94593992 -0.91273968 2.7379087 -4.6629888 -453.02046 0 1789400 -453.02046 -453.02046 0.015055629 -0.019462262 0.0054675489 0.0591616 -453.02046 0 1789500 -453.02046 -453.02046 -0.083784977 -0.1329278 -0.0126189 -0.10580823 -453.02046 0 1789600 -453.02046 -453.02046 -0.014708882 -0.013567884 -0.012119961 -0.0184388 -453.02046 0 1789700 -453.02046 -453.02046 -0.0047253945 -0.0037260615 -0.0088424584 -0.0016076637 -453.02046 0 1789800 -453.02046 -453.02046 -0.00011937939 -0.0013424255 0.00023847954 0.00074580783 -453.02046 0 1789900 -453.02046 -453.02046 2.3687333e-05 3.3867225e-06 7.0257691e-05 -2.5824156e-06 -453.02046 0 1789997 -453.02046 -453.02046 -2.9850482e-07 -2.7457683e-07 -2.053461e-07 -4.1559153e-07 -453.02046 0 Loop time of 1.90633 on 1 procs for 1008 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 = -453.018101721 -453.020462823 -453.020462823 Force two-norm initial, final = 0.694759 7.01481e-10 Force max component initial, final = 0.649083 4.4181e-10 Final line search alpha, max atom move = 1 4.4181e-10 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4765 | 1.4765 | 1.4765 | 0.0 | 77.45 Neigh | 0.2086 | 0.2086 | 0.2086 | 0.0 | 10.94 Comm | 0.059252 | 0.059252 | 0.059252 | 0.0 | 3.11 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.06 Other | | 0.1607 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 262 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789997 -453.10104 -453.10104 -178.5528 44.433952 -135.62544 -444.4669 -453.10104 0 1790000 -453.10116 -453.10116 -352.48429 -391.05518 -322.96519 -343.43249 -453.10116 0 1790100 -453.10291 -453.10291 4.0830088 -5.7176474 -7.7482276 25.714901 -453.10291 0 1790200 -453.10295 -453.10295 -1.291281 -0.92862475 -1.8511734 -1.0940448 -453.10295 0 1790300 -453.10295 -453.10295 -0.74271976 -0.55703095 -0.33794989 -1.3331784 -453.10295 0 1790400 -453.10295 -453.10295 0.027082866 0.038430719 0.025308241 0.017509637 -453.10295 0 1790500 -453.10295 -453.10295 -0.0037896755 -0.0019650442 -0.0091941314 -0.00020985096 -453.10295 0 1790600 -453.10295 -453.10295 -0.0035228714 -0.0050847537 -0.0029866265 -0.0024972341 -453.10295 0 1790700 -453.10295 -453.10295 -0.00021936224 -0.0008505696 -0.00023672981 0.0004292127 -453.10295 0 1790800 -453.10295 -453.10295 2.1127301e-07 5.4106397e-08 3.5774159e-07 2.2197103e-07 -453.10295 0 1790900 -453.10295 -453.10295 -2.1493774e-08 -4.3962243e-08 2.7013303e-08 -4.7532381e-08 -453.10295 0 1791000 -453.10295 -453.10295 -8.4800915e-09 -1.1214511e-08 -6.6165946e-09 -7.6091687e-09 -453.10295 0 1791085 -453.10295 -453.10295 1.2616573e-09 3.5446933e-09 9.5090036e-10 -7.1062168e-10 -453.10295 0 Loop time of 1.29179 on 1 procs for 1088 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 = -453.101041809 -453.102953446 -453.102953446 Force two-norm initial, final = 0.524691 4.69173e-12 Force max component initial, final = 0.47229 3.76536e-12 Final line search alpha, max atom move = 1 3.76536e-12 Iterations, force evaluations = 1088 2185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0108 | 1.0108 | 1.0108 | 0.0 | 78.25 Neigh | 0.14024 | 0.14024 | 0.14024 | 0.0 | 10.86 Comm | 0.034585 | 0.034585 | 0.034585 | 0.0 | 2.68 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.09 Other | | 0.1049 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 230 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791085 -453.17005 -453.17005 13.041248 157.60746 -77.746507 -40.737208 -453.17005 0 1791100 -453.17072 -453.17072 36.136622 43.487089 27.084719 37.838059 -453.17072 0 1791200 -453.17074 -453.17074 1.6793682 2.4008705 2.5354633 0.10177093 -453.17074 0 1791300 -453.17075 -453.17075 -2.7130526 -6.5593827 -4.1937597 2.6139846 -453.17075 0 1791400 -453.17075 -453.17075 1.9673381 1.4519197 2.5293362 1.9207583 -453.17075 0 1791500 -453.17075 -453.17075 0.13729145 0.15165485 0.1037763 0.1564432 -453.17075 0 1791600 -453.17075 -453.17075 -0.10879879 -0.070573059 -0.12347568 -0.13234763 -453.17075 0 1791700 -453.17075 -453.17075 0.070658855 -0.051859357 0.12776104 0.13607488 -453.17075 0 1791800 -453.17075 -453.17075 -0.00037070268 0.0032379816 -0.003112162 -0.0012379276 -453.17075 0 1791854 -453.17075 -453.17075 0.00025943234 -0.0012826843 0.0001568054 0.0019041759 -453.17075 0 Loop time of 1.11244 on 1 procs for 769 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 = -453.170053694 -453.170747454 -453.170747454 Force two-norm initial, final = 0.22623 2.48572e-06 Force max component initial, final = 0.167453 2.02327e-06 Final line search alpha, max atom move = 1 2.02327e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8655 | 0.8655 | 0.8655 | 0.0 | 77.80 Neigh | 0.08855 | 0.08855 | 0.08855 | 0.0 | 7.96 Comm | 0.025221 | 0.025221 | 0.025221 | 0.0 | 2.27 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.08 Other | | 0.1321 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791854 -453.22415 -453.22415 193.68131 217.07502 74.941671 289.02724 -453.22415 0 1791900 -453.22481 -453.22481 -54.347404 -68.699769 -64.790729 -29.551714 -453.22481 0 1792000 -453.22488 -453.22488 -7.2114253 -7.3263896 -10.594895 -3.7129914 -453.22488 0 1792100 -453.22488 -453.22488 -2.0362403 -7.4687246 -12.326356 13.68636 -453.22488 0 1792200 -453.22489 -453.22489 -12.095047 -9.9601591 -7.4424052 -18.882578 -453.22489 0 1792300 -453.22489 -453.22489 1.3356967 1.8896081 2.6112677 -0.49378591 -453.22489 0 1792400 -453.2249 -453.2249 -3.5890415 -6.507658 -4.9471594 0.68769291 -453.2249 0 1792500 -453.2249 -453.2249 -0.79813661 0.11430163 -0.82981651 -1.678895 -453.2249 0 1792600 -453.2249 -453.2249 0.048621014 0.05539174 0.0022960423 0.088175258 -453.2249 0 1792700 -453.2249 -453.2249 -0.036552206 -0.066918353 -0.015141479 -0.027596787 -453.2249 0 1792800 -453.2249 -453.2249 0.020468576 0.053169353 0.068198275 -0.0599619 -453.2249 0 1792900 -453.2249 -453.2249 0.0010544388 -0.012447758 0.024017932 -0.0084068577 -453.2249 0 1793000 -453.2249 -453.2249 0.0073076396 0.013484797 0.014697988 -0.0062598658 -453.2249 0 1793100 -453.2249 -453.2249 0.00067245167 0.0011450939 0.0012654689 -0.0003932078 -453.2249 0 1793200 -453.2249 -453.2249 0.00029775562 -0.00019603521 -0.00053880659 0.0016281087 -453.2249 0 1793300 -453.2249 -453.2249 -9.9708247e-07 -2.9006096e-06 -7.8643073e-06 7.7736695e-06 -453.2249 0 1793400 -453.2249 -453.2249 5.6570189e-07 4.66013e-07 1.6478649e-06 -4.167722e-07 -453.2249 0 1793500 -453.2249 -453.2249 -5.9265043e-08 -4.741635e-09 1.3929005e-08 -1.869825e-07 -453.2249 0 1793600 -453.2249 -453.2249 -2.7073445e-10 2.2867924e-09 1.1593072e-09 -4.258303e-09 -453.2249 0 1793607 -453.2249 -453.2249 5.6051337e-10 6.4931209e-10 -6.779996e-10 1.7102276e-09 -453.2249 0 Loop time of 3.38851 on 1 procs for 1753 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 = -453.224153217 -453.224899174 -453.224899174 Force two-norm initial, final = 0.400954 2.40646e-12 Force max component initial, final = 0.307077 1.81699e-12 Final line search alpha, max atom move = 1 1.81699e-12 Iterations, force evaluations = 1753 3552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6415 | 2.6415 | 2.6415 | 0.0 | 77.95 Neigh | 0.29757 | 0.29757 | 0.29757 | 0.0 | 8.78 Comm | 0.13488 | 0.13488 | 0.13488 | 0.0 | 3.98 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.01 Modify | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 0.06 Other | | 0.3121 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 324 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793607 -453.25048 -453.25048 -251.64363 -112.35744 -94.092893 -548.48055 -453.25048 0 1793700 -453.25157 -453.25157 -66.200046 -78.126266 -57.936084 -62.537788 -453.25157 0 1793800 -453.25163 -453.25163 -1.7248784 0.54462952 0.87891563 -6.5981802 -453.25163 0 1793900 -453.25164 -453.25164 -2.1851861 -5.8204409 1.0922203 -1.8273377 -453.25164 0 1794000 -453.25164 -453.25164 -0.025855419 -0.04286582 -0.047144063 0.012443627 -453.25164 0 1794100 -453.25164 -453.25164 0.013686728 0.038001257 0.073125219 -0.070066292 -453.25164 0 1794200 -453.25164 -453.25164 0.03433718 0.056069365 0.010269778 0.036672396 -453.25164 0 1794300 -453.25164 -453.25164 0.15393234 0.12047995 0.45838157 -0.1170645 -453.25164 0 1794400 -453.25164 -453.25164 0.0062552242 0.024452795 -0.020893578 0.015206455 -453.25164 0 1794419 -453.25164 -453.25164 -0.0014162711 -0.0043542474 0.0043719096 -0.0042664756 -453.25164 0 Loop time of 1.44272 on 1 procs for 812 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 = -453.250482098 -453.251640418 -453.251640418 Force two-norm initial, final = 0.611577 1.44103e-05 Force max component initial, final = 0.5828 4.64459e-06 Final line search alpha, max atom move = 1 4.64459e-06 Iterations, force evaluations = 812 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1086 | 1.1086 | 1.1086 | 0.0 | 76.84 Neigh | 0.16156 | 0.16156 | 0.16156 | 0.0 | 11.20 Comm | 0.048009 | 0.048009 | 0.048009 | 0.0 | 3.33 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.07 Other | | 0.1234 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 248 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794419 -453.2528 -453.2528 -223.32982 -332.45987 -125.59614 -211.93343 -453.2528 0 1794500 -453.25312 -453.25312 -1.5998056 -2.9738683 -12.077145 10.251596 -453.25312 0 1794600 -453.25313 -453.25313 -2.8030007 1.6878237 -0.55187368 -9.544952 -453.25313 0 1794700 -453.25313 -453.25313 -0.16805155 0.34973776 -0.61718784 -0.23670457 -453.25313 0 1794800 -453.25313 -453.25313 -0.25244559 -0.39017939 -0.70709514 0.33993776 -453.25313 0 1794900 -453.25313 -453.25313 0.0030416889 0.0037859637 0.0037241729 0.0016149301 -453.25313 0 1795000 -453.25313 -453.25313 0.0016379606 0.00061512235 0.00043962331 0.003859136 -453.25313 0 1795100 -453.25313 -453.25313 0.00023707978 7.7590933e-05 0.0001909166 0.0004427318 -453.25313 0 1795200 -453.25313 -453.25313 -1.2545697e-07 4.9248208e-07 3.6942237e-07 -1.2382753e-06 -453.25313 0 1795295 -453.25313 -453.25313 1.4377121e-07 2.3332359e-07 3.333776e-08 1.6465228e-07 -453.25313 0 Loop time of 0.831888 on 1 procs for 876 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 = -453.252800972 -453.253131886 -453.253131886 Force two-norm initial, final = 0.444256 3.06563e-10 Force max component initial, final = 0.353214 2.47895e-10 Final line search alpha, max atom move = 1 2.47895e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65329 | 0.65329 | 0.65329 | 0.0 | 78.53 Neigh | 0.059699 | 0.059699 | 0.059699 | 0.0 | 7.18 Comm | 0.02977 | 0.02977 | 0.02977 | 0.0 | 3.58 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.13 Other | | 0.0879 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 130 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795295 -453.23415 -453.23415 39.35731 -203.94319 -147.33034 469.34545 -453.23415 0 1795300 -453.23429 -453.23429 -190.50896 -191.47398 -209.10241 -170.95051 -453.23429 0 1795400 -453.23469 -453.23469 0.36300995 -2.1741003 14.234857 -10.971727 -453.23469 0 1795500 -453.23471 -453.23471 12.157636 16.718012 14.964585 4.7903097 -453.23471 0 1795600 -453.23472 -453.23472 -0.30890087 0.13490613 0.24804803 -1.3096568 -453.23472 0 1795700 -453.23472 -453.23472 -0.17790396 -0.37701831 -0.11567796 -0.041015592 -453.23472 0 1795800 -453.23472 -453.23472 0.07916338 -0.0043820003 -0.072606034 0.31447818 -453.23472 0 1795900 -453.23472 -453.23472 0.7556633 1.2810623 1.2680269 -0.28209932 -453.23472 0 1796000 -453.23472 -453.23472 -0.00079623719 0.013639301 0.061268643 -0.077296655 -453.23472 0 1796100 -453.23472 -453.23472 -0.0015976828 0.0012512509 -0.00028773892 -0.0057565604 -453.23472 0 1796200 -453.23472 -453.23472 9.5515284e-06 2.1593513e-05 9.954597e-05 -9.2484898e-05 -453.23472 0 1796300 -453.23472 -453.23472 3.4744281e-07 -6.284982e-06 8.359545e-06 -1.0322346e-06 -453.23472 0 1796400 -453.23472 -453.23472 -1.5085727e-06 -9.8572603e-07 -1.9476295e-06 -1.5923626e-06 -453.23472 0 1796500 -453.23472 -453.23472 2.3905556e-08 6.9868519e-08 -3.7783923e-08 3.9632073e-08 -453.23472 0 1796576 -453.23472 -453.23472 -7.0412323e-09 -1.4246948e-08 -7.842278e-09 9.6552934e-10 -453.23472 0 Loop time of 1.82104 on 1 procs for 1281 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 = -453.234154339 -453.234718266 -453.234718266 Force two-norm initial, final = 0.568737 1.84695e-11 Force max component initial, final = 0.498588 1.51381e-11 Final line search alpha, max atom move = 1 1.51381e-11 Iterations, force evaluations = 1281 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3346 | 1.3346 | 1.3346 | 0.0 | 73.29 Neigh | 0.25268 | 0.25268 | 0.25268 | 0.0 | 13.88 Comm | 0.082453 | 0.082453 | 0.082453 | 0.0 | 4.53 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.08 Other | | 0.1496 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 246 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796576 -453.19589 -453.19589 -291.77572 -242.00384 -211.70813 -421.61518 -453.19589 0 1796600 -453.19636 -453.19636 24.56556 30.210516 31.347328 12.138835 -453.19636 0 1796700 -453.19657 -453.19657 -10.241148 -12.104863 -6.9628471 -11.655734 -453.19657 0 1796800 -453.19661 -453.19661 0.38112171 -0.40686646 -1.0319271 2.5821587 -453.19661 0 1796900 -453.19663 -453.19663 2.8746916 3.7183737 3.904096 1.001605 -453.19663 0 1797000 -453.19664 -453.19664 0.89379322 0.23203672 0.34871243 2.1006305 -453.19664 0 1797100 -453.19664 -453.19664 0.17562359 0.13883899 0.19696001 0.19107177 -453.19664 0 1797194 -453.19664 -453.19664 0.00015305626 -0.0015322875 0.0099576063 -0.00796615 -453.19664 0 Loop time of 1.07348 on 1 procs for 618 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 = -453.195886778 -453.196643777 -453.196643777 Force two-norm initial, final = 0.566592 2.26498e-05 Force max component initial, final = 0.44789 1.05759e-05 Final line search alpha, max atom move = 1 1.05759e-05 Iterations, force evaluations = 618 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63385 | 0.63385 | 0.63385 | 0.0 | 59.05 Neigh | 0.28094 | 0.28094 | 0.28094 | 0.0 | 26.17 Comm | 0.07465 | 0.07465 | 0.07465 | 0.0 | 6.95 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.06 Other | | 0.08323 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 362 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797194 -453.14712 -453.14712 -96.707014 -145.45956 -65.635357 -79.026127 -453.14712 0 1797200 -453.14741 -453.14741 28.159891 42.417242 -23.056415 65.118846 -453.14741 0 1797300 -453.14743 -453.14743 0.72896902 0.84263014 0.96939558 0.37488132 -453.14743 0 1797400 -453.14743 -453.14743 0.18946482 0.053263314 -0.14296492 0.65809607 -453.14743 0 1797500 -453.14743 -453.14743 0.13381398 0.21068267 0.12656798 0.064191306 -453.14743 0 1797600 -453.14743 -453.14743 0.017005199 0.012766064 -0.016451409 0.054700943 -453.14743 0 1797700 -453.14743 -453.14743 0.0021733766 0.0011467172 0.0014938019 0.0038796108 -453.14743 0 1797800 -453.14743 -453.14743 0.00012971586 0.0021145035 -0.00047842738 -0.0012469285 -453.14743 0 1797853 -453.14743 -453.14743 -9.2500581e-05 8.0744024e-05 0.00018925263 -0.0005474984 -453.14743 0 Loop time of 0.692219 on 1 procs for 659 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 = -453.147121213 -453.147430945 -453.147430945 Force two-norm initial, final = 0.20758 2.70658e-06 Force max component initial, final = 0.154496 5.81489e-07 Final line search alpha, max atom move = 1 5.81489e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58393 | 0.58393 | 0.58393 | 0.0 | 84.36 Neigh | 0.017406 | 0.017406 | 0.017406 | 0.0 | 2.51 Comm | 0.031135 | 0.031135 | 0.031135 | 0.0 | 4.50 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.10 Other | | 0.05891 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 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 : 1797853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797853 -453.08839 -453.08839 67.27059 -67.77285 26.735159 242.84946 -453.08839 0 1797900 -453.08923 -453.08923 -22.298132 -13.254425 -13.26229 -40.377682 -453.08923 0 1798000 -453.08926 -453.08926 -6.1306379 -7.4421577 -5.7456522 -5.2041038 -453.08926 0 1798100 -453.08926 -453.08926 -1.5649844 -1.9216668 -1.98769 -0.78559633 -453.08926 0 1798200 -453.08927 -453.08927 0.10452897 0.37602432 -0.21414483 0.15170742 -453.08927 0 1798300 -453.08927 -453.08927 0.017676761 0.014332535 0.01739611 0.021301637 -453.08927 0 1798400 -453.08927 -453.08927 0.0011376405 0.010395951 0.0021960371 -0.009179067 -453.08927 0 1798500 -453.08927 -453.08927 0.00083217575 0.0029681355 0.0051050491 -0.0055766573 -453.08927 0 1798591 -453.08927 -453.08927 -0.0045381686 -0.0082892386 -0.0057303533 0.00040508619 -453.08927 0 Loop time of 1.36287 on 1 procs for 738 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 = -453.088394074 -453.089265267 -453.089265267 Force two-norm initial, final = 0.298018 1.09994e-05 Force max component initial, final = 0.257926 8.80538e-06 Final line search alpha, max atom move = 1 8.80538e-06 Iterations, force evaluations = 738 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0061 | 1.0061 | 1.0061 | 0.0 | 73.82 Neigh | 0.17238 | 0.17238 | 0.17238 | 0.0 | 12.65 Comm | 0.040872 | 0.040872 | 0.040872 | 0.0 | 3.00 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.06 Other | | 0.1426 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 150 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798591 -453.13936 -453.13936 -186.27387 -98.583926 -155.81919 -304.4185 -453.13936 0 1798600 -453.14016 -453.14016 39.71425 27.363442 -9.4959693 101.27528 -453.14016 0 1798700 -453.14043 -453.14043 -13.612699 0.65301081 -6.9883977 -34.502711 -453.14043 0 1798800 -453.14044 -453.14044 9.9059075 10.757433 13.064788 5.8955015 -453.14044 0 1798900 -453.14044 -453.14044 -2.4498148 -2.0423635 -1.7170621 -3.5900188 -453.14044 0 1799000 -453.14044 -453.14044 1.0823971 0.43683797 1.5055962 1.3047572 -453.14044 0 1799100 -453.14044 -453.14044 -1.1219722 -0.76553771 -1.1514901 -1.4488887 -453.14044 0 1799200 -453.14044 -453.14044 -0.039757496 -0.13585971 0.034414028 -0.017826803 -453.14044 0 1799300 -453.14044 -453.14044 0.012653065 -0.034127053 0.10305522 -0.030968975 -453.14044 0 1799400 -453.14044 -453.14044 0.015315606 0.017354032 0.015645707 0.012947081 -453.14044 0 1799500 -453.14044 -453.14044 0.00032801188 2.5052527e-05 0.00053980388 0.00041917923 -453.14044 0 1799600 -453.14044 -453.14044 0.0012750412 0.0016852357 0.0013117262 0.00082816182 -453.14044 0 1799691 -453.14044 -453.14044 -2.5755839e-07 2.7512787e-05 -2.4442392e-05 -3.8430706e-06 -453.14044 0 Loop time of 1.76595 on 1 procs for 1100 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 = -453.139359679 -453.140441252 -453.140441252 Force two-norm initial, final = 0.400255 4.87526e-08 Force max component initial, final = 0.323334 2.92169e-08 Final line search alpha, max atom move = 1 2.92169e-08 Iterations, force evaluations = 1100 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4301 | 1.4301 | 1.4301 | 0.0 | 80.98 Neigh | 0.12942 | 0.12942 | 0.12942 | 0.0 | 7.33 Comm | 0.060858 | 0.060858 | 0.060858 | 0.0 | 3.45 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.06 Other | | 0.1443 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3843 ave 3843 max 3843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 188 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799691 -453.08173 -453.08173 133.03324 -21.059121 96.000808 324.15805 -453.08173 0 1799700 -453.0826 -453.0826 -48.942221 -16.142224 -20.222643 -110.46179 -453.0826 0 1799800 -453.08279 -453.08279 -14.724852 -7.397005 -20.30013 -16.477422 -453.08279 0 1799900 -453.08281 -453.08281 3.8411372 -5.6950058 20.5972 -3.3787829 -453.08281 0 1800000 -453.08282 -453.08282 3.8172296 1.902896 6.4684498 3.0803429 -453.08282 0 1800100 -453.08282 -453.08282 2.9915319 2.1267881 4.955908 1.8918997 -453.08282 0 1800200 -453.08282 -453.08282 0.016140951 0.02612555 0.044109114 -0.021811809 -453.08282 0 1800300 -453.08282 -453.08282 0.012991142 0.013355625 0.007226611 0.01839119 -453.08282 0 1800400 -453.08282 -453.08282 0.013361676 0.011298152 0.010519701 0.018267173 -453.08282 0 1800500 -453.08282 -453.08282 0.00098781789 0.0023951103 0.00072062012 -0.00015227675 -453.08282 0 1800600 -453.08282 -453.08282 1.4537568e-06 1.1302856e-06 1.7172935e-06 1.5136913e-06 -453.08282 0 1800606 -453.08282 -453.08282 1.8058327e-06 1.9192558e-06 1.713406e-06 1.7848363e-06 -453.08282 0 Loop time of 1.5017 on 1 procs for 915 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 = -453.08173363 -453.082818539 -453.082818539 Force two-norm initial, final = 0.385456 3.42287e-09 Force max component initial, final = 0.344258 2.03867e-09 Final line search alpha, max atom move = 1 2.03867e-09 Iterations, force evaluations = 915 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0591 | 1.0591 | 1.0591 | 0.0 | 70.53 Neigh | 0.19125 | 0.19125 | 0.19125 | 0.0 | 12.74 Comm | 0.077861 | 0.077861 | 0.077861 | 0.0 | 5.18 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.06 Other | | 0.1723 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 256 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800606 -453.02383 -453.02383 209.25599 77.658678 116.28657 433.82272 -453.02383 0 1800700 -453.0252 -453.0252 1.0106363 -1.5886574 -2.1282779 6.7488441 -453.0252 0 1800800 -453.02522 -453.02522 -1.6346938 -0.61995374 -0.35032031 -3.9338073 -453.02522 0 1800900 -453.02522 -453.02522 -0.82967079 -0.89753364 -1.0127145 -0.57876422 -453.02522 0 1801000 -453.02522 -453.02522 0.30702455 0.39168221 0.35226153 0.17712992 -453.02522 0 1801069 -453.02522 -453.02522 -0.0030531336 0.03979083 -0.064924561 0.015974331 -453.02522 0 Loop time of 0.462671 on 1 procs for 463 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 = -453.023826252 -453.025222652 -453.025222652 Force two-norm initial, final = 0.507121 9.5759e-05 Force max component initial, final = 0.460762 6.89685e-05 Final line search alpha, max atom move = 1 6.89685e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33066 | 0.33066 | 0.33066 | 0.0 | 71.47 Neigh | 0.081327 | 0.081327 | 0.081327 | 0.0 | 17.58 Comm | 0.016154 | 0.016154 | 0.016154 | 0.0 | 3.49 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.09 Other | | 0.03405 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 200 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801069 -452.97362 -452.97362 398.21696 461.56311 177.43918 555.6486 -452.97362 0 1801100 -452.97534 -452.97534 -65.665866 -68.680236 -69.937643 -58.379719 -452.97534 0 1801200 -452.97565 -452.97565 0.15446511 24.82237 1.3256201 -25.684595 -452.97565 0 1801300 -452.97568 -452.97568 5.4373893 -4.419291 15.944365 4.7870938 -452.97568 0 1801400 -452.97569 -452.97569 -6.3017072 -4.3507932 -3.8325456 -10.721783 -452.97569 0 1801500 -452.97569 -452.97569 -0.16441484 -0.41673068 -0.57822389 0.50171007 -452.97569 0 1801600 -452.97569 -452.97569 0.00037966836 -0.12651425 0.059857541 0.067795717 -452.97569 0 1801700 -452.97569 -452.97569 -0.028343855 -0.016904716 -0.037948131 -0.030178718 -452.97569 0 1801800 -452.97569 -452.97569 -0.010775394 -0.011500356 -0.014128203 -0.0066976228 -452.97569 0 1801900 -452.97569 -452.97569 0.002850923 0.0025870918 0.0015239316 0.0044417457 -452.97569 0 1802000 -452.97569 -452.97569 0.00029661759 0.00024540196 0.00033679378 0.00030765703 -452.97569 0 1802100 -452.97569 -452.97569 0.00055045642 0.00027527604 0.00046050785 0.00091558538 -452.97569 0 1802159 -452.97569 -452.97569 -4.7848943e-05 -6.1473514e-05 -3.3029716e-05 -4.9043598e-05 -452.97569 0 Loop time of 1.47857 on 1 procs for 1090 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 = -452.973618065 -452.975688322 -452.975688322 Force two-norm initial, final = 0.809132 9.28713e-08 Force max component initial, final = 0.590225 6.52978e-08 Final line search alpha, max atom move = 1 6.52978e-08 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0175 | 1.0175 | 1.0175 | 0.0 | 68.81 Neigh | 0.25962 | 0.25962 | 0.25962 | 0.0 | 17.56 Comm | 0.076403 | 0.076403 | 0.076403 | 0.0 | 5.17 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.07 Other | | 0.1239 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 304 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802159 -452.93848 -452.93848 172.30228 49.752423 77.652307 389.5021 -452.93848 0 1802200 -452.93929 -452.93929 -62.093976 -67.770579 -65.765947 -52.745403 -452.93929 0 1802300 -452.93934 -452.93934 1.4951352 1.9829149 2.0798924 0.42259836 -452.93934 0 1802400 -452.93934 -452.93934 0.066651717 0.082401266 -0.81540785 0.93296174 -452.93934 0 1802500 -452.93934 -452.93934 -0.23219494 -0.33295755 0.21249748 -0.57612476 -452.93934 0 1802600 -452.93934 -452.93934 0.10693273 0.07871383 0.29212798 -0.050043636 -452.93934 0 1802612 -452.93934 -452.93934 0.0033295042 0.032803311 -0.059432513 0.036617715 -452.93934 0 Loop time of 0.370926 on 1 procs for 453 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 = -452.938484674 -452.93934402 -452.93934402 Force two-norm initial, final = 0.4399 8.36366e-05 Force max component initial, final = 0.413837 6.31558e-05 Final line search alpha, max atom move = 1 6.31558e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28205 | 0.28205 | 0.28205 | 0.0 | 76.04 Neigh | 0.04176 | 0.04176 | 0.04176 | 0.0 | 11.26 Comm | 0.013253 | 0.013253 | 0.013253 | 0.0 | 3.57 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.11 Other | | 0.03337 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 116 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802612 -452.90585 -452.90585 169.2949 111.50703 53.660976 342.7167 -452.90585 0 1802700 -452.90645 -452.90645 -12.253155 -13.64772 -13.474937 -9.6368085 -452.90645 0 1802800 -452.90646 -452.90646 -9.9712006 -12.843296 -4.7659086 -12.304398 -452.90646 0 1802900 -452.90646 -452.90646 -0.22734438 -0.29978975 -0.52267695 0.14043354 -452.90646 0 1803000 -452.90646 -452.90646 -0.028707481 -0.19187806 -0.10344746 0.20920307 -452.90646 0 1803100 -452.90646 -452.90646 0.0035911281 0.0055011159 7.7833407e-05 0.0051944349 -452.90646 0 1803200 -452.90646 -452.90646 0.0044853323 0.01078307 0.0016935479 0.00097937879 -452.90646 0 1803300 -452.90646 -452.90646 0.00029584186 -8.8658426e-05 0.00074159987 0.00023458412 -452.90646 0 1803400 -452.90646 -452.90646 -1.4277169e-06 -1.0943006e-06 -8.8197507e-08 -3.1006525e-06 -452.90646 0 1803500 -452.90646 -452.90646 -1.6793146e-07 -2.2074941e-07 -6.6943395e-09 -2.7635063e-07 -452.90646 0 1803600 -452.90646 -452.90646 -6.9005198e-10 -1.6272542e-09 1.3274385e-09 -1.7703403e-09 -452.90646 0 1803606 -452.90646 -452.90646 4.0044312e-10 2.6964215e-09 3.5014769e-09 -4.996569e-09 -452.90646 0 Loop time of 1.01255 on 1 procs for 994 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 = -452.905851814 -452.906458563 -452.906458563 Force two-norm initial, final = 0.397864 8.6791e-12 Force max component initial, final = 0.364165 5.30888e-12 Final line search alpha, max atom move = 1 5.30888e-12 Iterations, force evaluations = 994 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79668 | 0.79668 | 0.79668 | 0.0 | 78.68 Neigh | 0.069215 | 0.069215 | 0.069215 | 0.0 | 6.84 Comm | 0.051575 | 0.051575 | 0.051575 | 0.0 | 5.09 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.09 Other | | 0.09394 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3836 ave 3836 max 3836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 164 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803606 -452.88328 -452.88328 345.75883 586.9114 52.421323 397.94378 -452.88328 0 1803700 -452.88419 -452.88419 11.311835 14.605072 19.981296 -0.65086406 -452.88419 0 1803800 -452.88422 -452.88422 1.7507739 0.47013345 4.3056518 0.47653648 -452.88422 0 1803900 -452.88422 -452.88422 1.0682628 -1.2813805 2.5437724 1.9423964 -452.88422 0 1804000 -452.88422 -452.88422 -0.15085765 -0.10501582 -0.10498806 -0.24256907 -452.88422 0 1804100 -452.88422 -452.88422 0.083586069 0.069440206 0.027226891 0.15409111 -452.88422 0 1804200 -452.88422 -452.88422 0.014957909 0.072311689 -0.044212683 0.016774722 -452.88422 0 1804300 -452.88422 -452.88422 0.0071899647 -0.0038279375 -0.013227145 0.038624977 -452.88422 0 1804400 -452.88422 -452.88422 0.00037932754 0.00016008761 0.00013464323 0.0008432518 -452.88422 0 1804500 -452.88422 -452.88422 3.1143908e-05 -6.4532146e-05 0.00020117391 -4.3210045e-05 -452.88422 0 1804600 -452.88422 -452.88422 2.2338299e-06 2.367101e-06 2.9813233e-06 1.3530654e-06 -452.88422 0 1804700 -452.88422 -452.88422 8.8629638e-08 1.8564567e-07 -2.8342786e-09 8.3077528e-08 -452.88422 0 1804800 -452.88422 -452.88422 2.6063775e-08 -3.2963882e-08 6.1863675e-08 4.9291533e-08 -452.88422 0 1804900 -452.88422 -452.88422 1.3244666e-07 8.4547493e-08 2.6023022e-07 5.2562264e-08 -452.88422 0 1804953 -452.88422 -452.88422 9.7073946e-09 4.7704855e-10 1.2187902e-08 1.6457233e-08 -452.88422 0 Loop time of 1.23835 on 1 procs for 1347 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 = -452.883283386 -452.884219786 -452.884219786 Force two-norm initial, final = 0.762286 2.46363e-11 Force max component initial, final = 0.623702 1.74909e-11 Final line search alpha, max atom move = 1 1.74909e-11 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97226 | 0.97226 | 0.97226 | 0.0 | 78.51 Neigh | 0.058739 | 0.058739 | 0.058739 | 0.0 | 4.74 Comm | 0.06389 | 0.06389 | 0.06389 | 0.0 | 5.16 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.013977 | 0.013977 | 0.013977 | 0.0 | 1.13 Other | | 0.1292 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 136 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804953 -452.87443 -452.87443 45.135942 -58.544027 13.299002 180.65285 -452.87443 0 1805000 -452.87454 -452.87454 -32.046203 -16.432213 -43.336603 -36.369793 -452.87454 0 1805100 -452.87456 -452.87456 -0.010643006 0.085716722 1.4460508 -1.5636965 -452.87456 0 1805200 -452.87456 -452.87456 -0.20524224 -1.8159886 -1.8342032 3.034465 -452.87456 0 1805300 -452.87456 -452.87456 -0.54496557 -1.1359896 -0.45172402 -0.047183055 -452.87456 0 1805400 -452.87456 -452.87456 -0.43968547 -1.8027743 1.1834566 -0.69973865 -452.87456 0 1805500 -452.87456 -452.87456 -0.0063640033 -0.014550029 -0.002779818 -0.0017621629 -452.87456 0 1805600 -452.87456 -452.87456 -0.0038115759 -0.0022666797 -0.0038700112 -0.0052980367 -452.87456 0 1805700 -452.87456 -452.87456 -0.016388541 -0.013981625 -0.023664377 -0.011519623 -452.87456 0 1805800 -452.87456 -452.87456 -0.0023733107 -0.0081429196 -0.0011636382 0.0021866258 -452.87456 0 1805900 -452.87456 -452.87456 -0.0001602338 -0.0003376325 0.00070965268 -0.00085272156 -452.87456 0 1806000 -452.87456 -452.87456 -0.00083040143 -0.0013969446 0.00085798321 -0.0019522429 -452.87456 0 1806100 -452.87456 -452.87456 6.2579255e-08 1.1054795e-06 -8.6875591e-07 -4.8985785e-08 -452.87456 0 1806200 -452.87456 -452.87456 -1.8909697e-10 8.6745154e-08 2.7228868e-08 -1.1454131e-07 -452.87456 0 1806300 -452.87456 -452.87456 -1.7672143e-08 -3.192566e-08 -5.1454884e-09 -1.5945281e-08 -452.87456 0 1806362 -452.87456 -452.87456 1.6971834e-09 -7.0654078e-10 -1.8505459e-09 7.648637e-09 -452.87456 0 Loop time of 1.22649 on 1 procs for 1409 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.874434144 -452.874558416 -452.874558416 Force two-norm initial, final = 0.204499 9.00782e-12 Force max component initial, final = 0.192016 8.12892e-12 Final line search alpha, max atom move = 1 8.12892e-12 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 82.42 Neigh | 0.045082 | 0.045082 | 0.045082 | 0.0 | 3.68 Comm | 0.053806 | 0.053806 | 0.053806 | 0.0 | 4.39 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0013068 | 0.0013068 | 0.0013068 | 0.0 | 0.11 Other | | 0.1151 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 116 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 : 1806362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806362 -452.86845 -452.86845 -95.652759 -382.24153 -8.9073929 104.19064 -452.86845 0 1806400 -452.86861 -452.86861 -30.517067 -20.586656 -15.410889 -55.553656 -452.86861 0 1806500 -452.86862 -452.86862 4.4211194 6.5766291 5.4290916 1.2576376 -452.86862 0 1806600 -452.86862 -452.86862 -9.0932076 -7.2798893 -11.2028 -8.7969339 -452.86862 0 1806700 -452.86862 -452.86862 -0.14236023 -0.018021556 -0.0021343192 -0.40692481 -452.86862 0 1806800 -452.86862 -452.86862 -0.21666043 -0.16576203 -0.36151744 -0.12270183 -452.86862 0 1806900 -452.86862 -452.86862 2.7856347 2.5510927 3.8132864 1.9925248 -452.86862 0 1807000 -452.86862 -452.86862 0.10451145 0.28378068 -0.093334864 0.12308853 -452.86862 0 1807100 -452.86862 -452.86862 0.015074922 0.015611346 0.013491975 0.016121444 -452.86862 0 1807200 -452.86862 -452.86862 -0.00083430199 -0.00052914246 -0.0044475963 0.0024738328 -452.86862 0 1807300 -452.86862 -452.86862 -1.3950842e-06 1.0576775e-05 6.1589778e-06 -2.0921006e-05 -452.86862 0 1807400 -452.86862 -452.86862 -1.1882422e-05 -1.0428695e-05 -6.9643803e-06 -1.8254189e-05 -452.86862 0 1807500 -452.86862 -452.86862 7.5353479e-08 7.8882852e-08 7.3197451e-08 7.3980135e-08 -452.86862 0 1807600 -452.86862 -452.86862 2.7399759e-08 1.2758284e-09 6.1407647e-08 1.9515803e-08 -452.86862 0 1807638 -452.86862 -452.86862 -1.4047439e-08 -1.7657117e-08 8.8103966e-10 -2.536624e-08 -452.86862 0 Loop time of 1.77662 on 1 procs for 1276 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 = -452.868447966 -452.868621346 -452.868621346 Force two-norm initial, final = 0.423377 3.31935e-11 Force max component initial, final = 0.406298 2.69568e-11 Final line search alpha, max atom move = 1 2.69568e-11 Iterations, force evaluations = 1276 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5009 | 1.5009 | 1.5009 | 0.0 | 84.48 Neigh | 0.075662 | 0.075662 | 0.075662 | 0.0 | 4.26 Comm | 0.059196 | 0.059196 | 0.059196 | 0.0 | 3.33 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.06 Other | | 0.1395 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 128 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807638 -452.87947 -452.87947 17.65842 -227.09952 15.571666 264.50311 -452.87947 0 1807700 -452.87977 -452.87977 16.047114 20.079308 23.080345 4.9816876 -452.87977 0 1807800 -452.87981 -452.87981 -0.56958709 -1.0207472 -1.1223095 0.4342954 -452.87981 0 1807900 -452.87982 -452.87982 10.178583 10.354371 10.999889 9.1814892 -452.87982 0 1808000 -452.87982 -452.87982 -1.2219994 -2.9168195 -0.007015437 -0.74216318 -452.87982 0 1808100 -452.87982 -452.87982 -0.67982504 -0.51018679 -1.0314772 -0.49781112 -452.87982 0 1808200 -452.87982 -452.87982 -0.25222809 -0.040159419 -0.38347397 -0.33305089 -452.87982 0 1808300 -452.87982 -452.87982 -0.020583922 0.018785573 -0.065275738 -0.015261601 -452.87982 0 1808309 -452.87982 -452.87982 0.023115597 -0.0089793542 0.04257289 0.035753257 -452.87982 0 Loop time of 1.2072 on 1 procs for 671 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 = -452.879465052 -452.879822267 -452.879822267 Force two-norm initial, final = 0.375355 6.02601e-05 Force max component initial, final = 0.281137 4.52518e-05 Final line search alpha, max atom move = 1 4.52518e-05 Iterations, force evaluations = 671 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8925 | 0.8925 | 0.8925 | 0.0 | 73.93 Neigh | 0.14236 | 0.14236 | 0.14236 | 0.0 | 11.79 Comm | 0.04238 | 0.04238 | 0.04238 | 0.0 | 3.51 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.05 Other | | 0.1292 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 202 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808309 -452.90139 -452.90139 26.264203 -17.602948 -18.556053 114.95161 -452.90139 0 1808400 -452.90206 -452.90206 4.9306137 1.8854846 -0.59324633 13.499603 -452.90206 0 1808500 -452.90215 -452.90215 -27.873306 -15.761018 -16.654645 -51.204253 -452.90215 0 1808600 -452.90223 -452.90223 7.4339048 19.557497 8.8815852 -6.1373679 -452.90223 0 1808700 -452.90223 -452.90223 8.2773687 6.9783766 6.7270109 11.126718 -452.90223 0 1808800 -452.90225 -452.90225 -51.731533 -58.967524 -59.829317 -36.397757 -452.90225 0 1808900 -452.90225 -452.90225 -1.6265311 -1.652177 -1.5404245 -1.6869919 -452.90225 0 1809000 -452.90225 -452.90225 0.041758361 0.077541055 -0.033420511 0.081154538 -452.90225 0 1809100 -452.90225 -452.90225 -0.01173404 -0.012175602 -0.009434044 -0.013592475 -452.90225 0 1809169 -452.90225 -452.90225 0.00018869668 0.0048638902 -0.003555451 -0.00074234909 -452.90225 0 Loop time of 1.30011 on 1 procs for 860 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 = -452.901390731 -452.90225318 -452.90225318 Force two-norm initial, final = 0.147567 9.06771e-06 Force max component initial, final = 0.122186 5.17065e-06 Final line search alpha, max atom move = 1 5.17065e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81271 | 0.81271 | 0.81271 | 0.0 | 62.51 Neigh | 0.34102 | 0.34102 | 0.34102 | 0.0 | 26.23 Comm | 0.049845 | 0.049845 | 0.049845 | 0.0 | 3.83 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.09557 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 440 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809169 -452.92557 -452.92557 -427.98463 -363.35893 -195.26954 -725.32542 -452.92557 0 1809200 -452.92769 -452.92769 4.5075167 -4.3263845 -7.406169 25.255104 -452.92769 0 1809300 -452.92807 -452.92807 -5.0288006 16.236183 -12.531281 -18.791303 -452.92807 0 1809400 -452.92811 -452.92811 -16.260397 -15.527569 -18.87937 -14.374252 -452.92811 0 1809500 -452.92813 -452.92813 0.58741905 -1.5539317 -2.0208005 5.3369893 -452.92813 0 1809600 -452.92813 -452.92813 8.7566568 8.9994385 7.0878441 10.182688 -452.92813 0 1809700 -452.92814 -452.92814 0.9051495 0.82547071 1.2259471 0.66403066 -452.92814 0 1809800 -452.92814 -452.92814 -0.2343583 0.098807537 -0.57449582 -0.22738663 -452.92814 0 1809900 -452.92814 -452.92814 0.2831089 0.18718328 0.34526483 0.3168786 -452.92814 0 1810000 -452.92814 -452.92814 0.017132176 0.010486241 0.010411173 0.030499115 -452.92814 0 1810100 -452.92814 -452.92814 0.00069518659 0.0024210775 -0.0016604645 0.0013249469 -452.92814 0 1810194 -452.92814 -452.92814 0.00081706066 0.0019230615 -0.00095052796 0.0014786484 -452.92814 0 Loop time of 1.09156 on 1 procs for 1025 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 = -452.925571597 -452.928140586 -452.928140586 Force two-norm initial, final = 0.901567 2.98802e-06 Force max component initial, final = 0.771021 2.04395e-06 Final line search alpha, max atom move = 1 2.04395e-06 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78255 | 0.78255 | 0.78255 | 0.0 | 71.69 Neigh | 0.16082 | 0.16082 | 0.16082 | 0.0 | 14.73 Comm | 0.044841 | 0.044841 | 0.044841 | 0.0 | 4.11 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.09 Other | | 0.1022 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 310 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810194 -452.96477 -452.96477 -317.57962 -319.21926 -168.00715 -465.51246 -452.96477 0 1810200 -452.96583 -452.96583 164.14162 108.90631 367.96996 15.548583 -452.96583 0 1810300 -452.96623 -452.96623 8.7247476 10.615216 10.960697 4.5983304 -452.96623 0 1810400 -452.96625 -452.96625 -0.36082745 -0.26477203 -0.011287735 -0.80642259 -452.96625 0 1810500 -452.96625 -452.96625 3.0649742 2.9424108 3.3455078 2.907004 -452.96625 0 1810600 -452.96625 -452.96625 0.41753445 0.76094203 0.32997795 0.16168337 -452.96625 0 1810700 -452.96625 -452.96625 0.68224813 -0.30916433 1.0350493 1.3208595 -452.96625 0 1810800 -452.96625 -452.96625 0.0014739011 0.0039533963 0.0010584177 -0.0005901107 -452.96625 0 1810900 -452.96625 -452.96625 -0.0056872419 -0.0080718602 -0.0041766609 -0.0048132047 -452.96625 0 1811000 -452.96625 -452.96625 -0.0029126868 0.0034300484 -0.011298941 -0.00086916819 -452.96625 0 1811100 -452.96625 -452.96625 -0.0024653391 -0.0014243852 -0.0014257248 -0.0045459074 -452.96625 0 1811151 -452.96625 -452.96625 0.0049511305 0.0061648486 -0.00058763683 0.0092761798 -452.96625 0 Loop time of 1.13833 on 1 procs for 957 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 = -452.964772602 -452.966252132 -452.966252132 Force two-norm initial, final = 0.643124 1.26816e-05 Force max component initial, final = 0.494719 9.85801e-06 Final line search alpha, max atom move = 1 9.85801e-06 Iterations, force evaluations = 957 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94063 | 0.94063 | 0.94063 | 0.0 | 82.63 Neigh | 0.06943 | 0.06943 | 0.06943 | 0.0 | 6.10 Comm | 0.028821 | 0.028821 | 0.028821 | 0.0 | 2.53 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.09 Other | | 0.0983 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 174 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811151 -453.0055 -453.0055 -41.31924 35.287313 -119.23002 -40.01501 -453.0055 0 1811200 -453.00609 -453.00609 9.2274919 -10.52913 38.017463 0.19414259 -453.00609 0 1811300 -453.00612 -453.00612 -7.8984587 -7.3398353 -6.1704942 -10.185047 -453.00612 0 1811400 -453.00613 -453.00613 0.10840996 -2.2793615 -3.5004736 6.1050649 -453.00613 0 1811500 -453.00613 -453.00613 -0.60470705 -0.56061705 -0.47991414 -0.77358997 -453.00613 0 1811600 -453.00613 -453.00613 0.83804086 0.90548137 0.53607746 1.0725637 -453.00613 0 1811700 -453.00613 -453.00613 0.0013502151 -0.030698664 -0.007553613 0.042302922 -453.00613 0 1811800 -453.00613 -453.00613 -0.04637941 -0.051152301 -0.043082517 -0.044903411 -453.00613 0 1811900 -453.00613 -453.00613 -0.0038347773 0.012641373 -0.010198551 -0.013947154 -453.00613 0 1812000 -453.00613 -453.00613 -0.0031880041 -0.011406646 -0.0010557472 0.0028983808 -453.00613 0 1812100 -453.00613 -453.00613 -0.00040648224 -0.0010473189 0.0014764003 -0.0016485282 -453.00613 0 1812200 -453.00613 -453.00613 -0.001119592 -0.0014109792 -0.00047277491 -0.0014750219 -453.00613 0 1812300 -453.00613 -453.00613 -8.2627649e-09 -4.0358809e-07 -5.3874905e-07 9.1754884e-07 -453.00613 0 1812400 -453.00613 -453.00613 3.5397186e-08 -2.7133194e-08 -1.6795763e-09 1.3500433e-07 -453.00613 0 Loop time of 2.25203 on 1 procs for 1249 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 = -453.005497218 -453.006133217 -453.006133217 Force two-norm initial, final = 0.176219 1.47496e-10 Force max component initial, final = 0.126688 1.43449e-10 Final line search alpha, max atom move = 1 1.43449e-10 Iterations, force evaluations = 1249 2507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7383 | 1.7383 | 1.7383 | 0.0 | 77.19 Neigh | 0.16279 | 0.16279 | 0.16279 | 0.0 | 7.23 Comm | 0.12212 | 0.12212 | 0.12212 | 0.0 | 5.42 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.06 Other | | 0.2273 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 166 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812400 -453.04673 -453.04673 -567.88405 -281.82573 -150.29197 -1271.5345 -453.04673 0 1812500 -453.05291 -453.05291 34.294034 -5.9493065 -9.2154383 118.04685 -453.05291 0 1812600 -453.0533 -453.0533 -3.1725721 -9.5017643 -6.2954466 6.2794945 -453.0533 0 1812700 -453.05336 -453.05336 0.35669626 -0.48616701 0.54582419 1.0104316 -453.05336 0 1812800 -453.05336 -453.05336 3.3939071 2.3681752 4.6938415 3.1197045 -453.05336 0 1812900 -453.05336 -453.05336 0.50125029 0.21459499 0.50794383 0.78121206 -453.05336 0 1813000 -453.05336 -453.05336 0.17175663 -0.29607926 0.52828925 0.28305991 -453.05336 0 1813100 -453.05336 -453.05336 0.07184107 0.084148173 0.075273444 0.056101595 -453.05336 0 1813200 -453.05336 -453.05336 -0.00087612022 -0.0010588325 -0.0012208054 -0.00034872283 -453.05336 0 1813300 -453.05336 -453.05336 -2.7003358e-05 -8.0002168e-05 1.5244373e-05 -1.6252279e-05 -453.05336 0 1813325 -453.05336 -453.05336 7.0897126e-07 -4.8737658e-07 2.1816099e-06 4.3268043e-07 -453.05336 0 Loop time of 1.44766 on 1 procs for 925 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 = -453.046729045 -453.053359923 -453.053359923 Force two-norm initial, final = 1.40851 9.49377e-09 Force max component initial, final = 1.351 2.56629e-09 Final line search alpha, max atom move = 1 2.56629e-09 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 73.76 Neigh | 0.18703 | 0.18703 | 0.18703 | 0.0 | 12.92 Comm | 0.049257 | 0.049257 | 0.049257 | 0.0 | 3.40 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.07 Other | | 0.1425 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 295 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813325 -453.10165 -453.10165 -201.68197 26.240231 -112.25094 -519.0352 -453.10165 0 1813400 -453.10295 -453.10295 -48.077045 -66.898734 -58.962131 -18.370271 -453.10295 0 1813500 -453.10301 -453.10301 -0.92413273 -0.15199371 0.45563175 -3.0760362 -453.10301 0 1813600 -453.10302 -453.10302 -0.93151456 -0.83132187 -0.78792637 -1.1752954 -453.10302 0 1813700 -453.10302 -453.10302 -0.73186147 -1.1979269 -1.1348738 0.13721634 -453.10302 0 1813800 -453.10302 -453.10302 -0.073387128 0.1164242 0.046442502 -0.38302809 -453.10302 0 1813900 -453.10302 -453.10302 -0.097014443 -0.17699987 0.0043842351 -0.1184277 -453.10302 0 1814000 -453.10302 -453.10302 -0.0051043651 -0.0094199901 -0.0025975571 -0.003295548 -453.10302 0 1814100 -453.10302 -453.10302 -0.0023555414 -0.0028473233 -0.0042867722 6.7471222e-05 -453.10302 0 1814193 -453.10302 -453.10302 0.0018272953 0.0017552882 0.0015495178 0.00217708 -453.10302 0 Loop time of 1.03011 on 1 procs for 868 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 = -453.101651813 -453.103020919 -453.103020919 Force two-norm initial, final = 0.578648 3.5158e-06 Force max component initial, final = 0.551257 2.31271e-06 Final line search alpha, max atom move = 1 2.31271e-06 Iterations, force evaluations = 868 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81288 | 0.81288 | 0.81288 | 0.0 | 78.91 Neigh | 0.10829 | 0.10829 | 0.10829 | 0.0 | 10.51 Comm | 0.030486 | 0.030486 | 0.030486 | 0.0 | 2.96 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.09 Other | | 0.07737 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 250 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814193 -453.14195 -453.14195 -14.220317 168.44369 -65.005055 -146.09958 -453.14195 0 1814200 -453.14221 -453.14221 86.733954 122.0381 49.4469 88.716863 -453.14221 0 1814300 -453.14227 -453.14227 43.997344 56.220774 53.10959 22.661668 -453.14227 0 1814400 -453.14228 -453.14228 -1.4242398 -1.4861379 -1.3406536 -1.4459281 -453.14228 0 1814500 -453.14228 -453.14228 1.4282947 0.68644934 2.709896 0.88853875 -453.14228 0 1814600 -453.14229 -453.14229 0.64460802 0.71895692 0.43615506 0.7787121 -453.14229 0 1814700 -453.14229 -453.14229 0.31099681 -0.048782158 0.61125738 0.37051521 -453.14229 0 1814781 -453.14229 -453.14229 0.01086088 -0.02594228 0.026324664 0.032200256 -453.14229 0 Loop time of 1.00134 on 1 procs for 588 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 = -453.141953353 -453.142285212 -453.142285212 Force two-norm initial, final = 0.256716 5.87349e-05 Force max component initial, final = 0.178879 3.41989e-05 Final line search alpha, max atom move = 1 3.41989e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81169 | 0.81169 | 0.81169 | 0.0 | 81.06 Neigh | 0.09027 | 0.09027 | 0.09027 | 0.0 | 9.01 Comm | 0.03175 | 0.03175 | 0.03175 | 0.0 | 3.17 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.06 Other | | 0.06691 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814781 -453.16673 -453.16673 225.08016 333.03137 18.480623 323.72849 -453.16673 0 1814800 -453.16702 -453.16702 97.244067 166.63385 -50.736983 175.83534 -453.16702 0 1814900 -453.16723 -453.16723 -84.374426 -96.115511 -84.659942 -72.347825 -453.16723 0 1815000 -453.16727 -453.16727 4.9670748 3.2435772 2.7052623 8.9523849 -453.16727 0 1815100 -453.16728 -453.16728 1.9292937 0.36519719 0.65275213 4.7699318 -453.16728 0 1815200 -453.1673 -453.1673 1.0539409 -4.7327047 -5.4925572 13.387085 -453.1673 0 1815300 -453.1673 -453.1673 -0.38290461 -0.073872074 -0.70650282 -0.36833895 -453.1673 0 1815400 -453.1673 -453.1673 0.048461411 0.038451086 0.062733344 0.044199802 -453.1673 0 1815500 -453.1673 -453.1673 -0.0054444137 -0.0082035119 1.9046895e-05 -0.0081487761 -453.1673 0 1815600 -453.1673 -453.1673 0.046460882 0.012985816 0.10196111 0.02443572 -453.1673 0 1815700 -453.1673 -453.1673 0.0010330646 -0.00069033034 0.00077437038 0.0030151538 -453.1673 0 1815800 -453.1673 -453.1673 0.00030026499 0.00048011969 0.00074012555 -0.00031945026 -453.1673 0 1815857 -453.1673 -453.1673 -1.258886e-07 6.2597499e-07 -1.0848926e-06 8.1251761e-08 -453.1673 0 Loop time of 2.11437 on 1 procs for 1076 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 = -453.166733688 -453.167299162 -453.167299162 Force two-norm initial, final = 0.495449 4.28596e-09 Force max component initial, final = 0.353657 1.15254e-09 Final line search alpha, max atom move = 1 1.15254e-09 Iterations, force evaluations = 1076 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5804 | 1.5804 | 1.5804 | 0.0 | 74.75 Neigh | 0.24856 | 0.24856 | 0.24856 | 0.0 | 11.76 Comm | 0.05522 | 0.05522 | 0.05522 | 0.0 | 2.61 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.06 Other | | 0.2288 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 354 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815857 -453.17799 -453.17799 391.06512 437.78184 201.81087 533.60265 -453.17799 0 1815900 -453.17964 -453.17964 -83.997098 -137.9121 -139.28609 25.206896 -453.17964 0 1816000 -453.17984 -453.17984 -6.8971776 -8.3395387 -8.6161342 -3.7358599 -453.17984 0 1816100 -453.17986 -453.17986 6.438534 8.2725391 9.8325995 1.2104632 -453.17986 0 1816200 -453.17987 -453.17987 6.5298978 9.6651108 9.676268 0.24831469 -453.17987 0 1816300 -453.17987 -453.17987 11.580782 7.1711156 4.6177234 22.953506 -453.17987 0 1816400 -453.17987 -453.17987 1.8505734 2.4763422 2.7630329 0.3123451 -453.17987 0 1816500 -453.17988 -453.17988 -3.6973699 -2.5520648 -1.6461467 -6.8938983 -453.17988 0 1816600 -453.17988 -453.17988 -1.536072 1.6085759 -9.4879292 3.2711373 -453.17988 0 1816700 -453.17988 -453.17988 -10.384993 -11.03722 -11.156813 -8.9609471 -453.17988 0 1816800 -453.17989 -453.17989 1.1755221 1.4416316 1.6537564 0.43117826 -453.17989 0 1816900 -453.17989 -453.17989 10.387163 9.508185 12.661364 8.9919398 -453.17989 0 1817000 -453.17989 -453.17989 0.0032092232 -0.0051104236 0.058273723 -0.04353563 -453.17989 0 1817100 -453.17989 -453.17989 -0.0034224333 0.00073967243 -0.010390547 -0.0006164256 -453.17989 0 1817200 -453.17989 -453.17989 -0.0044490493 -0.0013159271 -0.004993846 -0.0070373747 -453.17989 0 1817300 -453.17989 -453.17989 -8.347382e-05 0.0015088052 0.0025541607 -0.0043133873 -453.17989 0 1817400 -453.17989 -453.17989 0.00033002098 0.00036761686 0.00023524155 0.00038720453 -453.17989 0 1817500 -453.17989 -453.17989 -2.7809899e-06 -3.1367644e-06 -3.0527615e-06 -2.1534438e-06 -453.17989 0 1817600 -453.17989 -453.17989 2.3219313e-09 -6.7186454e-08 3.2009701e-08 4.2142547e-08 -453.17989 0 1817700 -453.17989 -453.17989 2.0534881e-08 2.4213964e-08 2.9431349e-08 7.9593296e-09 -453.17989 0 1817711 -453.17989 -453.17989 -1.823665e-08 -7.3899483e-09 -4.2518819e-08 -4.8011836e-09 -453.17989 0 Loop time of 3.36706 on 1 procs for 1854 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.177985907 -453.179887162 -453.179887162 Force two-norm initial, final = 0.769578 5.18022e-11 Force max component initial, final = 0.566743 4.51749e-11 Final line search alpha, max atom move = 1 4.51749e-11 Iterations, force evaluations = 1854 3734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.381 | 2.381 | 2.381 | 0.0 | 70.71 Neigh | 0.44913 | 0.44913 | 0.44913 | 0.0 | 13.34 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 3.49 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.01 Modify | 0.0019677 | 0.0019677 | 0.0019677 | 0.0 | 0.06 Other | | 0.4172 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 517 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817711 -453.17572 -453.17572 247.1234 354.79565 396.73721 -10.162663 -453.17572 0 1817800 -453.17661 -453.17661 -23.432144 -30.071426 -34.909494 -5.3155124 -453.17661 0 1817900 -453.17664 -453.17664 5.0561192 -0.71087507 14.812951 1.0662818 -453.17664 0 1818000 -453.17667 -453.17667 0.49357661 2.3078524 2.642919 -3.4700415 -453.17667 0 1818100 -453.17668 -453.17668 4.9199839 1.1048237 0.59954523 13.055583 -453.17668 0 1818200 -453.17668 -453.17668 3.6506351 -1.0483016 9.6390013 2.3612056 -453.17668 0 1818300 -453.17669 -453.17669 -2.4757295 -2.7665853 -3.4770286 -1.1835746 -453.17669 0 1818400 -453.17669 -453.17669 0.23037376 -0.14647334 -0.19952758 1.0371222 -453.17669 0 1818500 -453.17669 -453.17669 -3.5721836 -8.3514673 7.9488679 -10.313951 -453.17669 0 1818600 -453.17669 -453.17669 -0.037755639 -0.19857521 -0.15095343 0.23626172 -453.17669 0 1818700 -453.17669 -453.17669 3.0860949 3.4416356 3.4604178 2.3562314 -453.17669 0 1818800 -453.17669 -453.17669 0.023888325 0.034057394 0.016350559 0.021257022 -453.17669 0 1818900 -453.17669 -453.17669 0.0056638445 0.010102867 0.0018266664 0.0050620004 -453.17669 0 1819000 -453.17669 -453.17669 0.021130926 0.052334049 0.0014336264 0.0096251016 -453.17669 0 1819053 -453.17669 -453.17669 -0.0087737972 -0.011446024 -0.0038321021 -0.011043266 -453.17669 0 Loop time of 2.29445 on 1 procs for 1342 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 = -453.175721055 -453.176694739 -453.176694739 Force two-norm initial, final = 0.575106 2.15807e-05 Force max component initial, final = 0.421476 1.21593e-05 Final line search alpha, max atom move = 1 1.21593e-05 Iterations, force evaluations = 1342 2754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.527 | 1.527 | 1.527 | 0.0 | 66.55 Neigh | 0.39914 | 0.39914 | 0.39914 | 0.0 | 17.40 Comm | 0.09067 | 0.09067 | 0.09067 | 0.0 | 3.95 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.06 Other | | 0.2759 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 492 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819053 -453.15039 -453.15039 -19.832477 -53.604782 169.9365 -175.82914 -453.15039 0 1819100 -453.15082 -453.15082 31.053429 20.736331 47.529449 24.894508 -453.15082 0 1819200 -453.15084 -453.15084 -6.9333528 1.7229542 6.2288184 -28.751831 -453.15084 0 1819300 -453.15084 -453.15084 7.5652666 8.1455201 5.2186702 9.3316096 -453.15084 0 1819400 -453.15084 -453.15084 0.52421828 0.83250823 0.65211667 0.088029956 -453.15084 0 1819500 -453.15084 -453.15084 0.44764986 -0.53034921 1.8348174 0.038481385 -453.15084 0 1819600 -453.15084 -453.15084 0.21435615 0.21579312 0.73965394 -0.31237862 -453.15084 0 1819700 -453.15084 -453.15084 -0.00061673399 0.002538405 -0.0032752228 -0.0011133842 -453.15084 0 1819800 -453.15084 -453.15084 -1.4519635e-06 -0.00023892249 0.00014452658 9.0040018e-05 -453.15084 0 1819900 -453.15084 -453.15084 4.1366715e-08 6.4025431e-07 1.1930491e-06 -1.7092033e-06 -453.15084 0 1820000 -453.15084 -453.15084 -2.4955157e-07 -1.3754534e-07 -3.1674348e-07 -2.9436588e-07 -453.15084 0 1820022 -453.15084 -453.15084 2.9205207e-09 1.4007428e-09 4.3587779e-09 3.0020414e-09 -453.15084 0 Loop time of 1.33967 on 1 procs for 969 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 = -453.150388823 -453.150843063 -453.150843063 Force two-norm initial, final = 0.280982 2.48241e-11 Force max component initial, final = 0.186811 1.04698e-11 Final line search alpha, max atom move = 1 1.04698e-11 Iterations, force evaluations = 969 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0731 | 1.0731 | 1.0731 | 0.0 | 80.10 Neigh | 0.12409 | 0.12409 | 0.12409 | 0.0 | 9.26 Comm | 0.033684 | 0.033684 | 0.033684 | 0.0 | 2.51 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.08 Other | | 0.1075 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 226 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820022 -453.10387 -453.10387 65.811883 23.399258 46.195458 127.84093 -453.10387 0 1820100 -453.10496 -453.10496 -4.1521148 0.59975338 -3.256558 -9.7995397 -453.10496 0 1820200 -453.10498 -453.10498 5.4719384 11.133186 11.878714 -6.596084 -453.10498 0 1820300 -453.10499 -453.10499 -2.5869431 -2.4513883 -2.1861863 -3.1232548 -453.10499 0 1820400 -453.10499 -453.10499 -1.4581567 -1.3640388 -2.0145975 -0.99583383 -453.10499 0 1820500 -453.10499 -453.10499 -8.294056 -8.7249273 -8.9213179 -7.2359228 -453.10499 0 1820600 -453.105 -453.105 55.505177 40.915418 51.826546 73.773569 -453.105 0 1820700 -453.105 -453.105 0.18353646 0.18031299 0.63556367 -0.26526729 -453.105 0 1820800 -453.105 -453.105 -0.065202707 -0.13461679 0.030340519 -0.091331849 -453.105 0 1820900 -453.105 -453.105 -0.069325769 -0.13887377 0.059009979 -0.12811351 -453.105 0 1821000 -453.105 -453.105 -0.058684483 0.0230493 -0.055781658 -0.14332109 -453.105 0 1821100 -453.105 -453.105 -0.001542091 -0.0046611728 0.0040649895 -0.0040300898 -453.105 0 1821200 -453.105 -453.105 -0.0016025732 -0.0010592029 0.010286313 -0.01403483 -453.105 0 1821300 -453.105 -453.105 -8.4941438e-05 -0.00020691823 7.8526053e-05 -0.00012643214 -453.105 0 1821400 -453.105 -453.105 -1.6175128e-05 -1.6729136e-05 -4.2021589e-06 -2.7594088e-05 -453.105 0 1821500 -453.105 -453.105 -5.7297333e-08 5.3231926e-07 -8.4559962e-07 1.4138836e-07 -453.105 0 1821600 -453.105 -453.105 -4.5648253e-09 2.9991314e-08 1.6612218e-08 -6.0298009e-08 -453.105 0 1821640 -453.105 -453.105 7.0770715e-09 -4.8146167e-10 1.2202568e-09 2.0492419e-08 -453.105 0 Loop time of 2.27583 on 1 procs for 1618 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 = -453.103865936 -453.10499992 -453.10499992 Force two-norm initial, final = 0.20474 2.34089e-11 Force max component initial, final = 0.135824 2.17718e-11 Final line search alpha, max atom move = 1 2.17718e-11 Iterations, force evaluations = 1618 3242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7493 | 1.7493 | 1.7493 | 0.0 | 76.86 Neigh | 0.222 | 0.222 | 0.222 | 0.0 | 9.75 Comm | 0.04758 | 0.04758 | 0.04758 | 0.0 | 2.09 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 0.07 Other | | 0.255 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 263 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821640 -453.03813 -453.03813 111.11595 9.1990801 -60.05345 384.20221 -453.03813 0 1821700 -453.03958 -453.03958 0.77121344 -5.7715085 -7.3354194 15.420568 -453.03958 0 1821800 -453.03962 -453.03962 -0.62084088 -2.0102 0.69235724 -0.54467985 -453.03962 0 1821900 -453.03962 -453.03962 -0.77812702 -0.48716939 -0.6762853 -1.1709264 -453.03962 0 1822000 -453.03963 -453.03963 -0.2274566 -0.098144577 -0.15067114 -0.43355409 -453.03963 0 1822100 -453.03963 -453.03963 -0.039704955 -0.010356755 -0.026130897 -0.082627214 -453.03963 0 1822200 -453.03963 -453.03963 -0.0049350126 -0.01083748 -0.0096542336 0.0056866759 -453.03963 0 1822300 -453.03963 -453.03963 -0.00020374797 0.0013062851 -0.0023373196 0.00041979057 -453.03963 0 1822400 -453.03963 -453.03963 -3.6428991e-07 -2.6300883e-06 1.2097009e-06 3.2751764e-07 -453.03963 0 1822449 -453.03963 -453.03963 8.1936721e-06 8.2023488e-06 1.0921494e-05 5.4571739e-06 -453.03963 0 Loop time of 0.781969 on 1 procs for 809 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 = -453.038125806 -453.039625228 -453.039625228 Force two-norm initial, final = 0.44454 1.5642e-08 Force max component initial, final = 0.408213 1.1606e-08 Final line search alpha, max atom move = 1 1.1606e-08 Iterations, force evaluations = 809 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59807 | 0.59807 | 0.59807 | 0.0 | 76.48 Neigh | 0.085463 | 0.085463 | 0.085463 | 0.0 | 10.93 Comm | 0.027065 | 0.027065 | 0.027065 | 0.0 | 3.46 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.10 Other | | 0.0704 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 196 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822449 -452.95802 -452.95802 320.95382 99.047731 229.78848 634.02526 -452.95802 0 1822500 -452.9606 -452.9606 -27.136337 12.366801 -8.3161874 -85.459626 -452.9606 0 1822600 -452.96072 -452.96072 2.6760366 0.71898386 5.0363846 2.2727413 -452.96072 0 1822700 -452.96072 -452.96072 0.39793229 -0.25644859 0.63177834 0.81846711 -452.96072 0 1822800 -452.96072 -452.96072 -0.067932295 0.022256324 -0.11768353 -0.10836968 -452.96072 0 1822900 -452.96072 -452.96072 -0.050233843 -0.49182261 0.0062878363 0.33483324 -452.96072 0 1823000 -452.96072 -452.96072 2.9977001 2.0908708 2.5876877 4.3145418 -452.96072 0 1823067 -452.96072 -452.96072 -0.048723152 -0.054491841 -0.01860744 -0.073070175 -452.96072 0 Loop time of 0.816981 on 1 procs for 618 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 = -452.958022708 -452.960719871 -452.960719871 Force two-norm initial, final = 0.756803 9.90483e-05 Force max component initial, final = 0.673697 7.76274e-05 Final line search alpha, max atom move = 1 7.76274e-05 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54574 | 0.54574 | 0.54574 | 0.0 | 66.80 Neigh | 0.1295 | 0.1295 | 0.1295 | 0.0 | 15.85 Comm | 0.074209 | 0.074209 | 0.074209 | 0.0 | 9.08 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.07 Other | | 0.0668 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 224 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823067 -452.87166 -452.87166 210.03395 -39.779673 32.214185 637.66733 -452.87166 0 1823100 -452.87415 -452.87415 -66.94288 -72.628448 -29.801438 -98.398753 -452.87415 0 1823200 -452.87439 -452.87439 -1.6979457 -7.7064764 20.875886 -18.263247 -452.87439 0 1823300 -452.87441 -452.87441 -1.0374564 -0.38464343 -0.19157041 -2.5361554 -452.87441 0 1823400 -452.87442 -452.87442 4.8306363 -2.5870931 8.529909 8.549093 -452.87442 0 1823500 -452.87442 -452.87442 2.0786658 3.2438245 0.75255373 2.2396191 -452.87442 0 1823600 -452.87442 -452.87442 0.36654435 0.0026945323 0.41198512 0.68495341 -452.87442 0 1823700 -452.87442 -452.87442 0.029043437 0.0402534 0.043513504 0.0033634068 -452.87442 0 1823747 -452.87442 -452.87442 -0.04218362 -0.0045194317 -0.033737515 -0.088293913 -452.87442 0 Loop time of 0.613898 on 1 procs for 680 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 = -452.871658657 -452.874420449 -452.874420449 Force two-norm initial, final = 0.709915 0.000125357 Force max component initial, final = 0.677662 9.381e-05 Final line search alpha, max atom move = 1 9.381e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44208 | 0.44208 | 0.44208 | 0.0 | 72.01 Neigh | 0.09729 | 0.09729 | 0.09729 | 0.0 | 15.85 Comm | 0.022461 | 0.022461 | 0.022461 | 0.0 | 3.66 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.10 Other | | 0.0513 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 242 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823747 -452.79297 -452.79297 245.97307 73.709118 -31.913334 696.12341 -452.79297 0 1823800 -452.79569 -452.79569 -11.575033 -0.2110959 2.369254 -36.883258 -452.79569 0 1823900 -452.79588 -452.79588 -2.2132355 -4.943739 -3.9628706 2.2669032 -452.79588 0 1824000 -452.79593 -452.79593 -1.9550947 0.0018617764 0.86684124 -6.7339871 -452.79593 0 1824100 -452.79595 -452.79595 3.2873816 4.5087336 4.8638052 0.48960606 -452.79595 0 1824200 -452.79596 -452.79596 -0.57439877 -0.34514026 -0.3739003 -1.0041557 -452.79596 0 1824300 -452.79596 -452.79596 1.7741776 5.0934384 -2.4052223 2.6343166 -452.79596 0 1824400 -452.79596 -452.79596 0.093447195 0.086578792 0.12054429 0.073218506 -452.79596 0 1824456 -452.79596 -452.79596 -0.007831015 -0.022766735 0.0019398814 -0.0026661911 -452.79596 0 Loop time of 0.828539 on 1 procs for 709 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 = -452.792968069 -452.795958927 -452.795958927 Force two-norm initial, final = 0.772027 2.86773e-05 Force max component initial, final = 0.739899 2.42046e-05 Final line search alpha, max atom move = 1 2.42046e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50166 | 0.50166 | 0.50166 | 0.0 | 60.55 Neigh | 0.24087 | 0.24087 | 0.24087 | 0.0 | 29.07 Comm | 0.028809 | 0.028809 | 0.028809 | 0.0 | 3.48 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.08 Other | | 0.05637 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 408 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824456 -452.73194 -452.73194 416.08763 269.02648 143.62207 835.61436 -452.73194 0 1824500 -452.7353 -452.7353 -76.269826 -39.153191 94.57054 -284.22683 -452.7353 0 1824600 -452.73566 -452.73566 29.439868 30.876377 37.130917 20.31231 -452.73566 0 1824700 -452.7357 -452.7357 5.7946723 4.6555135 7.4009253 5.3275782 -452.7357 0 1824800 -452.73571 -452.73571 0.41195147 -0.56871756 -1.7695791 3.5741511 -452.73571 0 1824900 -452.73571 -452.73571 -6.4905281 -6.7052452 -4.406891 -8.3594483 -452.73571 0 1825000 -452.73572 -452.73572 -0.56527716 1.5621395 -5.886925 2.628954 -452.73572 0 1825100 -452.73572 -452.73572 -0.2726322 -0.16518798 -0.26693082 -0.38577779 -452.73572 0 1825200 -452.73572 -452.73572 0.0030122028 0.039762368 -0.027086012 -0.0036397477 -452.73572 0 1825300 -452.73572 -452.73572 0.014546336 0.014357919 -0.023519507 0.052800597 -452.73572 0 1825400 -452.73572 -452.73572 0.0031877312 0.0041649079 0.0059834104 -0.0005851246 -452.73572 0 1825500 -452.73572 -452.73572 0.0033843155 0.0016614162 0.0028909948 0.0056005355 -452.73572 0 1825600 -452.73572 -452.73572 -2.7196101e-05 -6.6903976e-05 2.9936278e-05 -4.4620605e-05 -452.73572 0 1825700 -452.73572 -452.73572 8.8794019e-08 4.7886654e-06 -6.5276117e-07 -3.8695222e-06 -452.73572 0 1825800 -452.73572 -452.73572 -2.6307368e-08 -2.0117611e-07 2.0957554e-07 -8.7321535e-08 -452.73572 0 1825900 -452.73572 -452.73572 -1.2688496e-07 -8.439039e-08 -1.3845501e-07 -1.5780948e-07 -452.73572 0 1826000 -452.73572 -452.73572 -2.3849497e-08 -5.5340903e-08 -1.2720282e-09 -1.4935561e-08 -452.73572 0 1826035 -452.73572 -452.73572 6.0567065e-09 1.0145563e-09 6.2697151e-09 1.0885848e-08 -452.73572 0 Loop time of 1.43374 on 1 procs for 1579 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 = -452.731938089 -452.735715777 -452.735715777 Force two-norm initial, final = 0.970452 1.8442e-11 Force max component initial, final = 0.888332 1.15696e-11 Final line search alpha, max atom move = 1 1.15696e-11 Iterations, force evaluations = 1579 3158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1124 | 1.1124 | 1.1124 | 0.0 | 77.59 Neigh | 0.13975 | 0.13975 | 0.13975 | 0.0 | 9.75 Comm | 0.045892 | 0.045892 | 0.045892 | 0.0 | 3.20 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.02 Modify | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.10 Other | | 0.1339 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 363 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826035 -452.68356 -452.68356 372.60331 32.613794 157.94318 927.25296 -452.68356 0 1826100 -452.68635 -452.68635 51.935988 76.047261 78.418686 1.3420162 -452.68635 0 1826200 -452.68648 -452.68648 29.679691 19.413581 11.291388 58.334105 -452.68648 0 1826300 -452.68651 -452.68651 5.2029715 10.246549 2.8952185 2.4671473 -452.68651 0 1826400 -452.68653 -452.68653 0.23901967 -0.25441369 -0.16076256 1.1322352 -452.68653 0 1826500 -452.68653 -452.68653 -2.5227418 -3.4861412 -2.0426984 -2.0393859 -452.68653 0 1826600 -452.68653 -452.68653 0.31822584 -0.3368414 0.78863162 0.50288731 -452.68653 0 1826700 -452.68653 -452.68653 -1.4262984 -0.3435744 -2.0426717 -1.892649 -452.68653 0 1826800 -452.68653 -452.68653 3.5251456 3.8322149 3.5625112 3.1807106 -452.68653 0 1826900 -452.68653 -452.68653 -0.0091131614 -0.010862943 -0.014128004 -0.0023485376 -452.68653 0 1827000 -452.68653 -452.68653 1.23295e-05 7.0574877e-07 -0.00023884928 0.00027513203 -452.68653 0 1827100 -452.68653 -452.68653 -3.0937928e-06 -3.133774e-06 -3.1646719e-06 -2.9829325e-06 -452.68653 0 1827200 -452.68653 -452.68653 -6.8896825e-08 -1.5395856e-07 -1.4663556e-07 9.3903648e-08 -452.68653 0 1827235 -452.68653 -452.68653 -3.6846845e-08 -2.7799774e-08 -3.287848e-08 -4.9862281e-08 -452.68653 0 Loop time of 2.19688 on 1 procs for 1200 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 = -452.683561955 -452.686533038 -452.686533038 Force two-norm initial, final = 1.01836 7.2369e-11 Force max component initial, final = 0.986046 5.30118e-11 Final line search alpha, max atom move = 1 5.30118e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6719 | 1.6719 | 1.6719 | 0.0 | 76.11 Neigh | 0.29692 | 0.29692 | 0.29692 | 0.0 | 13.52 Comm | 0.078203 | 0.078203 | 0.078203 | 0.0 | 3.56 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.06 Other | | 0.1482 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 390 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827235 -452.64316 -452.64316 276.10784 47.222193 118.80979 662.29153 -452.64316 0 1827300 -452.64577 -452.64577 -0.050564009 9.2518346 7.3615852 -16.765112 -452.64577 0 1827400 -452.64601 -452.64601 2.7032869 -2.4759972 -3.2737783 13.859636 -452.64601 0 1827500 -452.64603 -452.64603 23.175132 22.138956 30.567451 16.818989 -452.64603 0 1827600 -452.64608 -452.64608 -26.998544 -29.030572 -29.016035 -22.949025 -452.64608 0 1827700 -452.64609 -452.64609 15.416516 15.740245 15.733301 14.776003 -452.64609 0 1827800 -452.64609 -452.64609 0.028461526 -0.65810096 -0.72121314 1.4646987 -452.64609 0 1827900 -452.64609 -452.64609 -4.5294389 -3.8578551 -2.9295187 -6.8009428 -452.64609 0 1828000 -452.64609 -452.64609 0.23410915 2.0990001 4.6994778 -6.0961505 -452.64609 0 1828100 -452.64609 -452.64609 1.0650671 0.71083284 0.792792 1.6915764 -452.64609 0 1828200 -452.64609 -452.64609 -4.9684178 -8.3929427 -4.5173095 -1.995001 -452.64609 0 1828300 -452.64609 -452.64609 -0.023874362 -0.057110004 0.013709541 -0.028222625 -452.64609 0 1828400 -452.64609 -452.64609 0.0036956071 0.0035034891 0.0037679084 0.0038154239 -452.64609 0 1828500 -452.64609 -452.64609 9.5880544e-05 0.00014908623 6.6316395e-05 7.2239012e-05 -452.64609 0 1828600 -452.64609 -452.64609 3.244644e-05 2.7333797e-05 3.472598e-05 3.5279542e-05 -452.64609 0 1828700 -452.64609 -452.64609 -9.8649155e-07 -1.0622652e-06 -8.9193023e-07 -1.0052793e-06 -452.64609 0 1828800 -452.64609 -452.64609 -7.1009285e-09 -4.4381162e-08 1.0833777e-08 1.22446e-08 -452.64609 0 1828860 -452.64609 -452.64609 2.5345873e-09 9.3214971e-09 4.7057507e-09 -6.4234859e-09 -452.64609 0 Loop time of 3.03895 on 1 procs for 1625 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 = -452.643157931 -452.646094946 -452.646094946 Force two-norm initial, final = 0.732145 1.48992e-11 Force max component initial, final = 0.704412 9.91897e-12 Final line search alpha, max atom move = 1 9.91897e-12 Iterations, force evaluations = 1625 3250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2229 | 2.2229 | 2.2229 | 0.0 | 73.15 Neigh | 0.41319 | 0.41319 | 0.41319 | 0.0 | 13.60 Comm | 0.067022 | 0.067022 | 0.067022 | 0.0 | 2.21 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.01 Modify | 0.001734 | 0.001734 | 0.001734 | 0.0 | 0.06 Other | | 0.3338 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 443 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828860 -452.61319 -452.61319 11.975002 40.075775 -16.696162 12.545392 -452.61319 0 1828900 -452.61355 -452.61355 -57.321636 -53.679368 -71.828798 -46.456743 -452.61355 0 1829000 -452.61357 -452.61357 0.10232681 2.1352128 1.9135195 -3.741752 -452.61357 0 1829100 -452.61359 -452.61359 0.12630042 0.68783801 1.1259083 -1.4348451 -452.61359 0 1829200 -452.61359 -452.61359 -0.050047318 0.41818012 -1.881239 1.3129169 -452.61359 0 1829300 -452.61359 -452.61359 -0.65505678 0.50915735 -0.89188996 -1.5824377 -452.61359 0 1829400 -452.61359 -452.61359 0.12921072 0.2691594 0.27578867 -0.1573159 -452.61359 0 1829500 -452.61359 -452.61359 -0.0021333095 -0.0014133777 -0.0024096165 -0.0025769341 -452.61359 0 1829534 -452.61359 -452.61359 -0.0089397774 -0.0080550495 -0.014614656 -0.0041496267 -452.61359 0 Loop time of 1.25851 on 1 procs for 674 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 = -452.613189225 -452.613592166 -452.613592166 Force two-norm initial, final = 0.0922207 1.89724e-05 Force max component initial, final = 0.0426356 1.55487e-05 Final line search alpha, max atom move = 1 1.55487e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94909 | 0.94909 | 0.94909 | 0.0 | 75.41 Neigh | 0.13269 | 0.13269 | 0.13269 | 0.0 | 10.54 Comm | 0.054505 | 0.054505 | 0.054505 | 0.0 | 4.33 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.06 Other | | 0.1213 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3834 ave 3834 max 3834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 154 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829534 -452.58968 -452.58968 182.39891 252.58938 31.41522 263.19213 -452.58968 0 1829600 -452.59009 -452.59009 -0.25174221 0.55412452 -2.2418916 0.93254045 -452.59009 0 1829700 -452.5901 -452.5901 0.42227552 3.2981696 -1.1757813 -0.85556182 -452.5901 0 1829800 -452.5901 -452.5901 -0.079564923 -0.1625657 -0.19183742 0.11570836 -452.5901 0 1829900 -452.5901 -452.5901 -0.69132014 -0.22862938 -0.94171422 -0.90361683 -452.5901 0 1830000 -452.5901 -452.5901 -0.10658181 -0.12511948 -0.044142005 -0.15048394 -452.5901 0 1830058 -452.5901 -452.5901 0.04600916 0.068301816 0.047120576 0.022605089 -452.5901 0 Loop time of 1.0141 on 1 procs for 524 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 = -452.589679167 -452.590096735 -452.590096735 Force two-norm initial, final = 0.397173 9.4141e-05 Force max component initial, final = 0.280008 7.26621e-05 Final line search alpha, max atom move = 1 7.26621e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82289 | 0.82289 | 0.82289 | 0.0 | 81.14 Neigh | 0.066331 | 0.066331 | 0.066331 | 0.0 | 6.54 Comm | 0.029773 | 0.029773 | 0.029773 | 0.0 | 2.94 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.06 Other | | 0.09443 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1830058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830058 -452.58451 -452.58451 215.9317 426.67138 17.725295 203.39842 -452.58451 0 1830100 -452.58479 -452.58479 2.721894 -6.0049833 -8.4556193 22.626285 -452.58479 0 1830200 -452.58481 -452.58481 1.8420436 1.2127316 -0.38906093 4.7024601 -452.58481 0 1830300 -452.58481 -452.58481 0.91385031 1.2986209 0.44657238 0.99635763 -452.58481 0 1830400 -452.58481 -452.58481 -0.13158488 -0.018390881 -0.2454527 -0.13091107 -452.58481 0 1830500 -452.58481 -452.58481 0.024790008 0.018274508 0.035243454 0.020852062 -452.58481 0 1830576 -452.58481 -452.58481 0.019426201 0.020928442 0.020438634 0.016911529 -452.58481 0 Loop time of 0.93545 on 1 procs for 518 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 = -452.584508247 -452.584813965 -452.584813965 Force two-norm initial, final = 0.506712 4.35981e-05 Force max component initial, final = 0.45398 2.2264e-05 Final line search alpha, max atom move = 1 2.2264e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71658 | 0.71658 | 0.71658 | 0.0 | 76.60 Neigh | 0.11262 | 0.11262 | 0.11262 | 0.0 | 12.04 Comm | 0.045157 | 0.045157 | 0.045157 | 0.0 | 4.83 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.06 Other | | 0.06041 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 128 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830576 -452.58555 -452.58555 -26.601448 -25.514808 -16.079249 -38.210286 -452.58555 0 1830600 -452.58557 -452.58557 -3.547964 -1.556903 -1.0399091 -8.0470798 -452.58557 0 1830700 -452.58558 -452.58558 -0.22379569 -0.25171055 -0.38435399 -0.035322531 -452.58558 0 1830800 -452.58558 -452.58558 -0.98202181 -2.4336653 0.71539602 -1.2277961 -452.58558 0 1830900 -452.58558 -452.58558 0.041562891 0.23735308 -0.012796969 -0.099867434 -452.58558 0 1831000 -452.58558 -452.58558 0.013422259 0.0094150785 0.014190454 0.016661246 -452.58558 0 1831100 -452.58558 -452.58558 0.012357964 -0.0072660837 0.029425036 0.01491494 -452.58558 0 1831200 -452.58558 -452.58558 0.030262946 0.047543994 0.0036453357 0.039599507 -452.58558 0 1831300 -452.58558 -452.58558 -0.00041153707 -0.0010123625 0.00027475515 -0.00049700387 -452.58558 0 1831368 -452.58558 -452.58558 1.8986242e-05 8.8500899e-06 3.2231825e-05 1.587681e-05 -452.58558 0 Loop time of 1.37141 on 1 procs for 792 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 = -452.585553845 -452.585577294 -452.585577294 Force two-norm initial, final = 0.0550203 8.27097e-08 Force max component initial, final = 0.0406608 3.42982e-08 Final line search alpha, max atom move = 1 3.42982e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.129 | 1.129 | 1.129 | 0.0 | 82.32 Neigh | 0.043451 | 0.043451 | 0.043451 | 0.0 | 3.17 Comm | 0.062298 | 0.062298 | 0.062298 | 0.0 | 4.54 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.013075 | 0.013075 | 0.013075 | 0.0 | 0.95 Other | | 0.1234 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831368 -452.60192 -452.60192 -304.54519 -566.07793 -44.598781 -302.95885 -452.60192 0 1831400 -452.60253 -452.60253 -33.347839 -24.82811 -41.121265 -34.094142 -452.60253 0 1831500 -452.60256 -452.60256 0.27508634 0.14548886 -0.83875905 1.5185292 -452.60256 0 1831600 -452.60256 -452.60256 0.79164868 -0.6774293 1.59352 1.4588553 -452.60256 0 1831700 -452.60256 -452.60256 -0.0066732461 0.0073874911 -0.089019369 0.06161214 -452.60256 0 1831800 -452.60256 -452.60256 0.097767033 0.16232397 -0.078862588 0.20983971 -452.60256 0 1831810 -452.60256 -452.60256 0.022607701 0.056486425 0.019152394 -0.0078157148 -452.60256 0 Loop time of 0.829416 on 1 procs for 442 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 = -452.601919025 -452.602564912 -452.602564912 Force two-norm initial, final = 0.690805 7.41671e-05 Force max component initial, final = 0.602372 6.01205e-05 Final line search alpha, max atom move = 1 6.01205e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62134 | 0.62134 | 0.62134 | 0.0 | 74.91 Neigh | 0.092474 | 0.092474 | 0.092474 | 0.0 | 11.15 Comm | 0.030786 | 0.030786 | 0.030786 | 0.0 | 3.71 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.06 Other | | 0.08418 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3836 ave 3836 max 3836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 112 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 : 1831810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831810 -452.63179 -452.63179 -139.60167 -88.395037 -55.835676 -274.57428 -452.63179 0 1831900 -452.63222 -452.63222 4.8535109 6.5472398 4.6903349 3.322958 -452.63222 0 1832000 -452.63223 -452.63223 1.4859267 -1.2018326 4.1437577 1.515855 -452.63223 0 1832100 -452.63223 -452.63223 -1.2491792 -1.2784326 -1.190862 -1.278243 -452.63223 0 1832200 -452.63223 -452.63223 -0.065898246 -0.086305511 -0.090790972 -0.020598253 -452.63223 0 1832280 -452.63223 -452.63223 -0.011731467 -0.010988697 -0.014451317 -0.0097543877 -452.63223 0 Loop time of 0.516788 on 1 procs for 470 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 = -452.631791112 -452.632228054 -452.632228054 Force two-norm initial, final = 0.32296 2.3568e-05 Force max component initial, final = 0.29213 1.53735e-05 Final line search alpha, max atom move = 1 1.53735e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34339 | 0.34339 | 0.34339 | 0.0 | 66.45 Neigh | 0.071568 | 0.071568 | 0.071568 | 0.0 | 13.85 Comm | 0.0305 | 0.0305 | 0.0305 | 0.0 | 5.90 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.09 Other | | 0.07078 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 98 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 : 1832280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832280 -452.6688 -452.6688 -150.60807 -21.294495 -73.36971 -357.16 -452.6688 0 1832300 -452.66939 -452.66939 -58.477786 -34.533181 -26.949702 -113.95048 -452.66939 0 1832400 -452.66953 -452.66953 1.1176871 -0.90017231 -1.3955117 5.6487452 -452.66953 0 1832500 -452.66953 -452.66953 0.49726136 1.2944696 -0.64996408 0.84727856 -452.66953 0 1832600 -452.66953 -452.66953 0.57663904 -0.10982027 1.1191645 0.7205729 -452.66953 0 1832700 -452.66953 -452.66953 -0.026486954 -0.058023709 -0.12685231 0.10541516 -452.66953 0 1832800 -452.66953 -452.66953 -0.028635312 -0.074210101 -0.0031917467 -0.0085040877 -452.66953 0 1832900 -452.66953 -452.66953 -0.016766667 0.014937598 -0.031758762 -0.033478837 -452.66953 0 1833000 -452.66953 -452.66953 0.0011695057 0.0019421036 0.0011032791 0.00046313441 -452.66953 0 1833100 -452.66953 -452.66953 1.4064008e-05 -3.2260306e-05 2.0289096e-05 5.4163232e-05 -452.66953 0 1833200 -452.66953 -452.66953 2.0869778e-06 2.9775547e-06 1.9610918e-06 1.3222868e-06 -452.66953 0 1833267 -452.66953 -452.66953 4.3124345e-08 4.7356012e-08 2.7895183e-08 5.412184e-08 -452.66953 0 Loop time of 1.74431 on 1 procs for 987 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 = -452.668797735 -452.669533006 -452.669533006 Force two-norm initial, final = 0.402268 9.04725e-11 Force max component initial, final = 0.379965 5.75821e-11 Final line search alpha, max atom move = 1 5.75821e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3822 | 1.3822 | 1.3822 | 0.0 | 79.24 Neigh | 0.14759 | 0.14759 | 0.14759 | 0.0 | 8.46 Comm | 0.047805 | 0.047805 | 0.047805 | 0.0 | 2.74 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.06 Other | | 0.1655 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 210 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833267 -452.71221 -452.71221 -175.05075 -10.22569 -75.772005 -439.15456 -452.71221 0 1833300 -452.71324 -452.71324 0.95540442 -4.018114 -9.8831141 16.767441 -452.71324 0 1833400 -452.71334 -452.71334 2.6110131 3.6020783 3.8151712 0.41578967 -452.71334 0 1833500 -452.71335 -452.71335 -0.16597595 -0.79398191 -1.0271808 1.3232349 -452.71335 0 1833600 -452.71335 -452.71335 0.70321653 0.35160198 0.2929153 1.4651323 -452.71335 0 1833700 -452.71335 -452.71335 0.18161158 0.18328398 0.2307397 0.13081106 -452.71335 0 1833800 -452.71335 -452.71335 0.049177927 0.082372762 0.062731142 0.002429879 -452.71335 0 1833900 -452.71335 -452.71335 0.024531978 0.013658967 -0.024609627 0.084546593 -452.71335 0 1834000 -452.71335 -452.71335 -0.087569214 -0.15812249 -0.074865988 -0.029719163 -452.71335 0 1834100 -452.71335 -452.71335 -0.017142973 -0.0044294329 -0.037725384 -0.0092741028 -452.71335 0 1834200 -452.71335 -452.71335 -0.003643968 -0.0013004809 -0.0040615545 -0.0055698685 -452.71335 0 1834203 -452.71335 -452.71335 0.0038368832 -0.00077661248 0.012496859 -0.00020959738 -452.71335 0 Loop time of 1.70364 on 1 procs for 936 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 = -452.712210911 -452.713346803 -452.713346803 Force two-norm initial, final = 0.491193 1.44851e-05 Force max component initial, final = 0.467151 1.32917e-05 Final line search alpha, max atom move = 1 1.32917e-05 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2827 | 1.2827 | 1.2827 | 0.0 | 75.29 Neigh | 0.20927 | 0.20927 | 0.20927 | 0.0 | 12.28 Comm | 0.043808 | 0.043808 | 0.043808 | 0.0 | 2.57 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.06 Other | | 0.1667 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 214 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834203 -452.76102 -452.76102 -16.395377 296.78753 41.518517 -387.49218 -452.76102 0 1834300 -452.76202 -452.76202 -30.898175 -35.170711 -38.916203 -18.607611 -452.76202 0 1834400 -452.76205 -452.76205 -4.1177861 -4.065683 -4.3658494 -3.9218261 -452.76205 0 1834500 -452.76206 -452.76206 0.49308703 -0.085449475 0.2698966 1.294814 -452.76206 0 1834600 -452.76206 -452.76206 -0.1101166 -0.075227202 -0.10875429 -0.1463683 -452.76206 0 1834700 -452.76206 -452.76206 -0.070161591 -0.063005565 -0.083507434 -0.063971774 -452.76206 0 1834800 -452.76206 -452.76206 0.032961977 0.029627973 0.034947486 0.034310471 -452.76206 0 1834900 -452.76206 -452.76206 0.0007196792 0.0090245056 0.0028894859 -0.0097549539 -452.76206 0 1835000 -452.76206 -452.76206 -6.8256276e-05 0.00055704161 -0.00018786588 -0.00057394456 -452.76206 0 1835100 -452.76206 -452.76206 4.239168e-06 1.353034e-07 2.7829931e-06 9.7992074e-06 -452.76206 0 1835200 -452.76206 -452.76206 -3.4658966e-08 -2.8924767e-08 -1.0824598e-08 -6.4227532e-08 -452.76206 0 1835283 -452.76206 -452.76206 2.8442557e-09 1.5826363e-09 1.5346725e-09 5.4154585e-09 -452.76206 0 Loop time of 1.25863 on 1 procs for 1080 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 = -452.761024138 -452.762055371 -452.762055371 Force two-norm initial, final = 0.533498 7.46194e-12 Force max component initial, final = 0.412149 5.76145e-12 Final line search alpha, max atom move = 1 5.76145e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9821 | 0.9821 | 0.9821 | 0.0 | 78.03 Neigh | 0.1149 | 0.1149 | 0.1149 | 0.0 | 9.13 Comm | 0.062421 | 0.062421 | 0.062421 | 0.0 | 4.96 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.09 Other | | 0.09786 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 192 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835283 -452.81726 -452.81726 -329.92583 -441.03918 -81.702351 -467.03596 -452.81726 0 1835300 -452.81982 -452.81982 72.717695 88.26284 126.69235 3.1979004 -452.81982 0 1835400 -452.82094 -452.82094 -25.26886 -21.476905 -20.043141 -34.286533 -452.82094 0 1835500 -452.82106 -452.82106 29.951305 37.961485 7.5656509 44.32678 -452.82106 0 1835600 -452.82108 -452.82108 -8.5854187 -6.4962735 -4.4614693 -14.798513 -452.82108 0 1835700 -452.82112 -452.82112 -4.3214477 -3.083342 4.3285423 -14.209543 -452.82112 0 1835800 -452.82112 -452.82112 0.27536455 0.53147353 0.43028085 -0.13566072 -452.82112 0 1835900 -452.82112 -452.82112 1.2504025 0.88328192 1.5197254 1.3482003 -452.82112 0 1836000 -452.82112 -452.82112 -0.31335267 -0.12939823 -0.29977323 -0.51088654 -452.82112 0 1836100 -452.82112 -452.82112 -0.092334413 0.022334254 -0.15833462 -0.14100287 -452.82112 0 1836200 -452.82112 -452.82112 -0.0019170379 -0.0028100395 -0.001770678 -0.0011703964 -452.82112 0 1836300 -452.82112 -452.82112 -0.0016429849 -0.0018061994 0.0001815381 -0.0033042935 -452.82112 0 1836400 -452.82112 -452.82112 -0.00038782238 -0.00048718702 -0.00029458815 -0.00038169197 -452.82112 0 1836500 -452.82112 -452.82112 1.769524e-07 2.6623498e-06 -2.4318067e-06 3.0031414e-07 -452.82112 0 1836544 -452.82112 -452.82112 8.6373225e-09 1.2689399e-07 -8.1464853e-08 -1.9517174e-08 -452.82112 0 Loop time of 2.19253 on 1 procs for 1261 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 = -452.81725758 -452.821120269 -452.821120269 Force two-norm initial, final = 0.71576 6.9347e-10 Force max component initial, final = 0.496727 1.61209e-10 Final line search alpha, max atom move = 1 1.61209e-10 Iterations, force evaluations = 1261 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5711 | 1.5711 | 1.5711 | 0.0 | 71.66 Neigh | 0.31891 | 0.31891 | 0.31891 | 0.0 | 14.55 Comm | 0.10854 | 0.10854 | 0.10854 | 0.0 | 4.95 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 0.07 Other | | 0.1923 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 432 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836544 -452.9029 -452.9029 -425.14063 -136.55026 37.951554 -1176.8232 -452.9029 0 1836600 -452.90879 -452.90879 10.828341 2.2892908 -2.2127359 32.408467 -452.90879 0 1836700 -452.90924 -452.90924 40.697784 36.788946 34.80834 50.496064 -452.90924 0 1836800 -452.90927 -452.90927 -4.1712635 -4.3675408 -22.0306 13.88435 -452.90927 0 1836900 -452.90928 -452.90928 2.4119829 1.8632567 6.6666216 -1.2939297 -452.90928 0 1837000 -452.90929 -452.90929 2.0158935 2.9825357 3.1984375 -0.1332928 -452.90929 0 1837100 -452.9093 -452.9093 -2.6212764 1.341516 -6.5032709 -2.7020744 -452.9093 0 1837200 -452.9093 -452.9093 -1.6811143 -1.2015939 -2.655594 -1.186155 -452.9093 0 1837300 -452.9093 -452.9093 0.45214972 0.065510561 0.17397884 1.1169597 -452.9093 0 1837400 -452.9093 -452.9093 0.0262755 -0.014878768 0.02919934 0.064505927 -452.9093 0 1837500 -452.9093 -452.9093 0.015701654 -0.035083788 -0.02913975 0.1113285 -452.9093 0 1837600 -452.9093 -452.9093 -0.04436358 -0.067248618 -0.018347855 -0.047494266 -452.9093 0 1837700 -452.9093 -452.9093 0.011236419 0.019555967 0.010130143 0.0040231482 -452.9093 0 1837770 -452.9093 -452.9093 0.0002374103 0.00027300435 0.00011299486 0.00032623169 -452.9093 0 Loop time of 1.89931 on 1 procs for 1226 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 = -452.90290134 -452.909296673 -452.909296673 Force two-norm initial, final = 1.28123 5.64205e-07 Force max component initial, final = 1.25117 3.47017e-07 Final line search alpha, max atom move = 1 3.47017e-07 Iterations, force evaluations = 1226 2485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3129 | 1.3129 | 1.3129 | 0.0 | 69.12 Neigh | 0.4152 | 0.4152 | 0.4152 | 0.0 | 21.86 Comm | 0.060634 | 0.060634 | 0.060634 | 0.0 | 3.19 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.06 Other | | 0.1091 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 460 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837770 -452.99985 -452.99985 -302.78151 -29.581213 -136.42022 -742.3431 -452.99985 0 1837800 -453.00274 -453.00274 136.82818 87.271129 48.824837 274.38858 -453.00274 0 1837900 -453.0032 -453.0032 -16.249335 -11.780593 -12.50537 -24.462043 -453.0032 0 1838000 -453.00324 -453.00324 3.6477139 -0.53666411 -1.3956162 12.875422 -453.00324 0 1838100 -453.00326 -453.00326 -0.0050236287 -0.78992965 -0.067531447 0.84239021 -453.00326 0 1838200 -453.00326 -453.00326 -0.87076498 -2.032479 -0.3314231 -0.24839288 -453.00326 0 1838300 -453.00326 -453.00326 -1.9257299 -4.8026647 -3.7284514 2.7539264 -453.00326 0 1838400 -453.00326 -453.00326 0.011683656 0.0090477714 0.017377546 0.0086256513 -453.00326 0 1838500 -453.00326 -453.00326 0.00047163833 0.0010833959 -0.0017136078 0.0020451268 -453.00326 0 1838588 -453.00326 -453.00326 0.00041747273 0.00047164947 0.00040781913 0.00037294958 -453.00326 0 Loop time of 1.10934 on 1 procs for 818 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 = -452.99984708 -453.003257358 -453.003257358 Force two-norm initial, final = 0.830528 7.72816e-07 Force max component initial, final = 0.788988 5.01086e-07 Final line search alpha, max atom move = 1 5.01086e-07 Iterations, force evaluations = 818 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85775 | 0.85775 | 0.85775 | 0.0 | 77.32 Neigh | 0.13204 | 0.13204 | 0.13204 | 0.0 | 11.90 Comm | 0.030232 | 0.030232 | 0.030232 | 0.0 | 2.73 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.07 Other | | 0.08835 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 340 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838588 -453.08708 -453.08708 -191.4941 38.640752 -116.04096 -497.08208 -453.08708 0 1838600 -453.08832 -453.08832 -91.014509 1.7505502 4.2704471 -279.06452 -453.08832 0 1838700 -453.08936 -453.08936 5.5055497 11.130109 7.5406783 -2.1541382 -453.08936 0 1838800 -453.08938 -453.08938 -7.614412 -10.614302 1.6997719 -13.928705 -453.08938 0 1838900 -453.08939 -453.08939 -1.0196352 -0.32369596 -0.87069981 -1.8645098 -453.08939 0 1839000 -453.08939 -453.08939 -0.01338468 -0.02487203 0.05546115 -0.07074316 -453.08939 0 1839100 -453.08939 -453.08939 0.18287557 0.11300715 0.30374632 0.13187325 -453.08939 0 1839200 -453.08939 -453.08939 0.0042181721 0.0083536621 0.0034809895 0.00081986463 -453.08939 0 1839300 -453.08939 -453.08939 0.00034798456 -0.00038490306 -0.00096576664 0.0023946234 -453.08939 0 1839400 -453.08939 -453.08939 1.6514094e-05 3.3615325e-05 3.4638442e-05 -1.8711485e-05 -453.08939 0 1839500 -453.08939 -453.08939 6.6123421e-08 2.8471942e-07 1.5127154e-07 -2.3762069e-07 -453.08939 0 1839600 -453.08939 -453.08939 -4.7824859e-08 -4.8102722e-08 -6.8938732e-08 -2.6433123e-08 -453.08939 0 1839605 -453.08939 -453.08939 2.0633979e-08 1.6641307e-08 1.7824392e-08 2.7436237e-08 -453.08939 0 Loop time of 1.95722 on 1 procs for 1017 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 = -453.087084288 -453.089387855 -453.089387855 Force two-norm initial, final = 0.574608 4.35376e-11 Force max component initial, final = 0.528217 2.91609e-11 Final line search alpha, max atom move = 1 2.91609e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5144 | 1.5144 | 1.5144 | 0.0 | 77.38 Neigh | 0.21047 | 0.21047 | 0.21047 | 0.0 | 10.75 Comm | 0.061773 | 0.061773 | 0.061773 | 0.0 | 3.16 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.06 Other | | 0.1692 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3836 ave 3836 max 3836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 282 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839605 -453.16048 -453.16048 -13.254892 127.04618 -45.894973 -120.91588 -453.16048 0 1839700 -453.16148 -453.16148 4.6041424 5.19072 5.1089448 3.5127625 -453.16148 0 1839800 -453.16148 -453.16148 -8.9745308 -18.929934 -20.265417 12.271758 -453.16148 0 1839900 -453.16148 -453.16148 -0.7752054 -0.77317088 1.8016572 -3.3541025 -453.16148 0 1840000 -453.16148 -453.16148 0.015637326 -0.10247153 0.20285696 -0.053473451 -453.16148 0 1840100 -453.16148 -453.16148 -0.033107742 0.10731042 -0.06454738 -0.14208627 -453.16148 0 1840200 -453.16148 -453.16148 -0.0082634688 -0.0088922049 -0.0057170717 -0.01018113 -453.16148 0 1840300 -453.16148 -453.16148 -0.00064898288 -0.00046438913 -0.00054304781 -0.0009395117 -453.16148 0 1840400 -453.16148 -453.16148 2.1024053e-08 -4.5691148e-08 1.0877893e-07 -1.5623187e-11 -453.16148 0 1840500 -453.16148 -453.16148 2.5366062e-08 3.0731864e-08 2.7176145e-08 1.8190177e-08 -453.16148 0 1840524 -453.16148 -453.16148 -5.0922835e-08 4.5571317e-08 -1.2889649e-07 -6.944333e-08 -453.16148 0 Loop time of 1.57667 on 1 procs for 919 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 = -453.160478067 -453.161482336 -453.161482336 Force two-norm initial, final = 0.236964 1.63808e-10 Force max component initial, final = 0.134985 1.36954e-10 Final line search alpha, max atom move = 1 1.36954e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1851 | 1.1851 | 1.1851 | 0.0 | 75.17 Neigh | 0.14936 | 0.14936 | 0.14936 | 0.0 | 9.47 Comm | 0.045771 | 0.045771 | 0.045771 | 0.0 | 2.90 Output | 0.01586 | 0.01586 | 0.01586 | 0.0 | 1.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.06 Other | | 0.1796 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 186 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840524 -453.21991 -453.21991 172.72828 234.97576 -55.725404 338.9345 -453.21991 0 1840600 -453.22072 -453.22072 9.3164504 20.399082 25.438567 -17.888298 -453.22072 0 1840700 -453.22079 -453.22079 -0.86965486 -3.5286962 -4.939476 5.8592076 -453.22079 0 1840800 -453.2208 -453.2208 -2.8043674 -1.8521762 -1.0845877 -5.4763384 -453.2208 0 1840900 -453.2208 -453.2208 -10.989231 -12.125886 -12.3808 -8.4610063 -453.2208 0 1841000 -453.22081 -453.22081 -4.5139428 1.5051626 6.6772961 -21.724287 -453.22081 0 1841100 -453.22081 -453.22081 -60.428556 -58.850803 -55.110579 -67.324285 -453.22081 0 1841200 -453.22082 -453.22082 0.012418964 -0.010142718 0.064621073 -0.017221464 -453.22082 0 1841300 -453.22082 -453.22082 -0.0052610098 -0.001037001 -0.0072858382 -0.00746019 -453.22082 0 1841400 -453.22082 -453.22082 0.019832303 0.02220922 0.025005794 0.012281895 -453.22082 0 1841500 -453.22082 -453.22082 0.016382236 -0.0026365729 0.0097475192 0.042035761 -453.22082 0 1841600 -453.22082 -453.22082 0.013644832 0.034032464 -0.027144305 0.034046339 -453.22082 0 1841700 -453.22082 -453.22082 0.0021719746 0.00017404948 -0.0073105787 0.013652453 -453.22082 0 1841800 -453.22082 -453.22082 0.0077631843 0.013772692 0.0052874051 0.0042294554 -453.22082 0 1841900 -453.22082 -453.22082 0.00055537513 0.0016127396 -0.001415318 0.0014687039 -453.22082 0 1842000 -453.22082 -453.22082 -4.7108012e-06 1.7125154e-05 -5.8254708e-05 2.6997151e-05 -453.22082 0 1842074 -453.22082 -453.22082 -8.298368e-07 -5.0604644e-07 2.4809701e-07 -2.231561e-06 -453.22082 0 Loop time of 2.84124 on 1 procs for 1550 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 = -453.219906873 -453.220818262 -453.220818262 Force two-norm initial, final = 0.453667 2.45812e-09 Force max component initial, final = 0.360098 2.37055e-09 Final line search alpha, max atom move = 1 2.37055e-09 Iterations, force evaluations = 1550 3141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1299 | 2.1299 | 2.1299 | 0.0 | 74.96 Neigh | 0.4002 | 0.4002 | 0.4002 | 0.0 | 14.09 Comm | 0.069009 | 0.069009 | 0.069009 | 0.0 | 2.43 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.01 Modify | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 0.07 Other | | 0.2399 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 372 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842074 -453.25376 -453.25376 -470.44947 -281.22252 -240.87553 -889.25036 -453.25376 0 1842100 -453.25602 -453.25602 -247.87896 -253.8514 -176.97826 -312.80724 -453.25602 0 1842200 -453.25652 -453.25652 5.494163 7.0626519 1.9360074 7.4838297 -453.25652 0 1842300 -453.25656 -453.25656 4.0508694 -1.698934 -4.3130602 18.164602 -453.25656 0 1842400 -453.25658 -453.25658 1.3556142 3.50879 3.863019 -3.3049665 -453.25658 0 1842500 -453.25659 -453.25659 -1.9077011 -1.1162238 -1.2400787 -3.3668009 -453.25659 0 1842600 -453.25659 -453.25659 0.98858776 1.2404354 0.69437792 1.0309499 -453.25659 0 1842659 -453.25659 -453.25659 -0.07158882 -0.078913266 -0.021678152 -0.11417504 -453.25659 0 Loop time of 1.32872 on 1 procs for 585 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 = -453.253756803 -453.256589765 -453.256589765 Force two-norm initial, final = 1.03561 0.00017264 Force max component initial, final = 0.944886 0.000121338 Final line search alpha, max atom move = 1 0.000121338 Iterations, force evaluations = 585 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91623 | 0.91623 | 0.91623 | 0.0 | 68.96 Neigh | 0.26676 | 0.26676 | 0.26676 | 0.0 | 20.08 Comm | 0.042599 | 0.042599 | 0.042599 | 0.0 | 3.21 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.05 Other | | 0.1023 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 348 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842659 -453.27159 -453.27159 -353.28559 -403.45614 -305.47928 -350.92136 -453.27159 0 1842700 -453.27223 -453.27223 4.6049911 2.3156913 16.617636 -5.1183545 -453.27223 0 1842800 -453.27226 -453.27226 5.8421844 7.5719735 8.0727474 1.8818322 -453.27226 0 1842900 -453.27227 -453.27227 -0.042882789 -0.084107263 0.19838244 -0.24292354 -453.27227 0 1843000 -453.27227 -453.27227 0.6029838 0.52948397 0.78420893 0.4952585 -453.27227 0 1843100 -453.27227 -453.27227 0.0047074474 0.0048849043 0.0077331941 0.0015042439 -453.27227 0 1843124 -453.27227 -453.27227 0.0051453075 0.0088564087 0.0042253028 0.0023542109 -453.27227 0 Loop time of 0.808882 on 1 procs for 465 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 = -453.271594761 -453.272268915 -453.272268915 Force two-norm initial, final = 0.660862 1.52544e-05 Force max component initial, final = 0.428582 9.40711e-06 Final line search alpha, max atom move = 1 9.40711e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53157 | 0.53157 | 0.53157 | 0.0 | 65.72 Neigh | 0.17169 | 0.17169 | 0.17169 | 0.0 | 21.23 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 2.38 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.07 Other | | 0.08568 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 172 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843124 -453.26576 -453.26576 -0.14801827 -184.3581 10.258639 173.6554 -453.26576 0 1843200 -453.26582 -453.26582 0.51605251 -1.4625582 -1.6093508 4.6200666 -453.26582 0 1843300 -453.26583 -453.26583 -0.1423949 1.1543215 -0.1231876 -1.4583186 -453.26583 0 1843400 -453.26583 -453.26583 -1.8346918 -0.66890551 1.4513854 -6.2865553 -453.26583 0 1843500 -453.26583 -453.26583 0.039198234 0.742312 0.047934517 -0.67265182 -453.26583 0 1843600 -453.26583 -453.26583 0.037496623 0.071947178 0.028528718 0.012013972 -453.26583 0 1843700 -453.26583 -453.26583 -2.9341014e-05 -3.8058902e-05 4.4443503e-05 -9.4407644e-05 -453.26583 0 1843800 -453.26583 -453.26583 2.1914802e-06 -7.1077547e-06 1.2529929e-05 1.1522667e-06 -453.26583 0 1843900 -453.26583 -453.26583 -5.346614e-07 -4.1518607e-07 -6.3772976e-07 -5.5106836e-07 -453.26583 0 1844000 -453.26583 -453.26583 -1.8628619e-08 -1.4933697e-08 4.181905e-08 -8.2771212e-08 -453.26583 0 1844033 -453.26583 -453.26583 -8.3009277e-09 -9.0013838e-09 -1.4165897e-08 -1.7355023e-09 -453.26583 0 Loop time of 1.12272 on 1 procs for 909 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 = -453.265764732 -453.265826584 -453.265826584 Force two-norm initial, final = 0.270738 1.82819e-11 Force max component initial, final = 0.195805 1.50443e-11 Final line search alpha, max atom move = 1 1.50443e-11 Iterations, force evaluations = 909 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91365 | 0.91365 | 0.91365 | 0.0 | 81.38 Neigh | 0.054029 | 0.054029 | 0.054029 | 0.0 | 4.81 Comm | 0.029906 | 0.029906 | 0.029906 | 0.0 | 2.66 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.10 Other | | 0.1238 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3836 ave 3836 max 3836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 84 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 : 1844033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844033 -453.23491 -453.23491 -14.861916 -169.78118 41.888317 83.307117 -453.23491 0 1844100 -453.23522 -453.23522 -7.9565017 16.017855 -10.846002 -29.041358 -453.23522 0 1844200 -453.23527 -453.23527 1.6881412 8.7846773 9.0396855 -12.759939 -453.23527 0 1844300 -453.23528 -453.23528 0.70012495 -1.4379521 -2.3938661 5.9321931 -453.23528 0 1844400 -453.23531 -453.23531 0.85772578 -0.29395511 -1.7443544 4.6114868 -453.23531 0 1844500 -453.23532 -453.23532 -1.7300506 -2.7648022 -2.8888024 0.46345287 -453.23532 0 1844600 -453.23532 -453.23532 0.41925566 0.37820983 0.40460885 0.47494829 -453.23532 0 1844700 -453.23532 -453.23532 -0.16523991 -0.24650997 -0.28509706 0.035887296 -453.23532 0 1844800 -453.23532 -453.23532 -0.028997824 -0.011678435 -0.025842948 -0.04947209 -453.23532 0 1844900 -453.23532 -453.23532 -0.068447761 -0.20607073 -0.1291568 0.12988425 -453.23532 0 1844985 -453.23532 -453.23532 0.054548625 0.076896575 0.061302418 0.025446881 -453.23532 0 Loop time of 1.1901 on 1 procs for 952 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 = -453.234905529 -453.235321928 -453.235321928 Force two-norm initial, final = 0.212986 0.000108016 Force max component initial, final = 0.180318 8.1689e-05 Final line search alpha, max atom move = 1 8.1689e-05 Iterations, force evaluations = 952 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81959 | 0.81959 | 0.81959 | 0.0 | 68.87 Neigh | 0.20724 | 0.20724 | 0.20724 | 0.0 | 17.41 Comm | 0.053598 | 0.053598 | 0.053598 | 0.0 | 4.50 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.09 Other | | 0.1084 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 304 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844985 -453.19082 -453.19082 -195.5422 -186.80682 -56.270741 -343.54905 -453.19082 0 1845000 -453.19109 -453.19109 6.3505958 9.822524 -16.183807 25.41307 -453.19109 0 1845100 -453.19126 -453.19126 14.689246 18.474534 3.2018371 22.391366 -453.19126 0 1845200 -453.1913 -453.1913 4.0652369 4.721227 3.8950185 3.5794651 -453.1913 0 1845300 -453.1913 -453.1913 -7.9520731 -13.303902 -6.5739073 -3.9784104 -453.1913 0 1845400 -453.1913 -453.1913 0.98796244 1.3871034 0.32874715 1.2480367 -453.1913 0 1845500 -453.1913 -453.1913 0.340371 0.67270696 0.29432363 0.054082418 -453.1913 0 1845600 -453.1913 -453.1913 0.10295697 0.15357209 0.038757064 0.11654174 -453.1913 0 1845700 -453.1913 -453.1913 -0.0033809579 -0.0069540032 -0.00037145797 -0.0028174124 -453.1913 0 1845741 -453.1913 -453.1913 0.00019710445 0.0017592356 0.0019624615 -0.0031303837 -453.1913 0 Loop time of 1.03312 on 1 procs for 756 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 = -453.190819418 -453.191304339 -453.191304339 Force two-norm initial, final = 0.425883 4.62355e-06 Force max component initial, final = 0.364884 3.32514e-06 Final line search alpha, max atom move = 1 3.32514e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76574 | 0.76574 | 0.76574 | 0.0 | 74.12 Neigh | 0.10852 | 0.10852 | 0.10852 | 0.0 | 10.50 Comm | 0.053837 | 0.053837 | 0.053837 | 0.0 | 5.21 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.08 Other | | 0.104 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 225 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845741 -453.13776 -453.13776 30.47668 -88.699757 57.310623 122.81917 -453.13776 0 1845800 -453.13835 -453.13835 -10.233794 -21.333063 9.7346551 -19.102975 -453.13835 0 1845900 -453.13835 -453.13835 0.99736713 -1.7838226 -2.2108764 6.9868004 -453.13835 0 1846000 -453.13836 -453.13836 -0.51904907 -0.360275 -0.4600027 -0.73686951 -453.13836 0 1846100 -453.13836 -453.13836 -1.0043751 -1.1404896 -0.25338818 -1.6192476 -453.13836 0 1846200 -453.13836 -453.13836 0.0069024635 0.12565839 0.00451901 -0.10947001 -453.13836 0 1846300 -453.13836 -453.13836 0.0002375791 -0.0043281811 0.0016768068 0.0033641116 -453.13836 0 1846400 -453.13836 -453.13836 0.00065099027 -0.0039532124 0.0020528519 0.0038533314 -453.13836 0 1846429 -453.13836 -453.13836 0.00012736774 7.1270137e-07 -3.6164643e-05 0.00041755516 -453.13836 0 Loop time of 0.746769 on 1 procs for 688 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 = -453.137755475 -453.138356094 -453.138356094 Force two-norm initial, final = 0.205279 9.79972e-07 Force max component initial, final = 0.130431 4.43403e-07 Final line search alpha, max atom move = 1 4.43403e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5774 | 0.5774 | 0.5774 | 0.0 | 77.32 Neigh | 0.0749 | 0.0749 | 0.0749 | 0.0 | 10.03 Comm | 0.024056 | 0.024056 | 0.024056 | 0.0 | 3.22 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.11 Other | | 0.06945 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3843 ave 3843 max 3843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 119 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846429 -453.18807 -453.18807 -106.02475 -82.430251 -42.846162 -192.79784 -453.18807 0 1846500 -453.18883 -453.18883 -20.91829 -22.604314 -22.839004 -17.311551 -453.18883 0 1846600 -453.18886 -453.18886 4.0754093 8.0596687 3.0043127 1.1622465 -453.18886 0 1846700 -453.18886 -453.18886 -0.010751995 -1.3988627 -1.6182208 2.9848275 -453.18886 0 1846800 -453.18886 -453.18886 0.042558409 0.026122297 -0.037824705 0.13937764 -453.18886 0 1846900 -453.18886 -453.18886 0.016799342 0.07344791 -0.073927785 0.050877901 -453.18886 0 1847000 -453.18886 -453.18886 0.0023462314 0.0038383458 -0.00160782 0.0048081682 -453.18886 0 1847100 -453.18886 -453.18886 9.3833023e-05 0.00014195103 -3.0894819e-05 0.00017044286 -453.18886 0 1847200 -453.18886 -453.18886 1.2021488e-08 2.0848159e-08 -1.9498594e-08 3.4714899e-08 -453.18886 0 1847300 -453.18886 -453.18886 2.8119481e-08 3.9545286e-08 1.0761545e-07 -6.2802294e-08 -453.18886 0 1847400 -453.18886 -453.18886 3.1476278e-08 1.2889822e-08 9.7465277e-08 -1.5926264e-08 -453.18886 0 1847445 -453.18886 -453.18886 -7.2922914e-09 -5.9143713e-09 -4.3596632e-09 -1.160284e-08 -453.18886 0 Loop time of 1.44509 on 1 procs for 1016 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 = -453.188074799 -453.188859554 -453.188859554 Force two-norm initial, final = 0.255752 2.72376e-11 Force max component initial, final = 0.204753 1.23231e-11 Final line search alpha, max atom move = 1 1.23231e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1217 | 1.1217 | 1.1217 | 0.0 | 77.62 Neigh | 0.10471 | 0.10471 | 0.10471 | 0.0 | 7.25 Comm | 0.048182 | 0.048182 | 0.048182 | 0.0 | 3.33 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.08 Other | | 0.1692 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3830 ave 3830 max 3830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 126 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847445 -453.13474 -453.13474 94.432172 -35.790429 98.929205 220.15774 -453.13474 0 1847500 -453.13552 -453.13552 -5.7447348 -0.93409058 1.5337723 -17.833886 -453.13552 0 1847600 -453.13554 -453.13554 1.0648414 1.6303118 -11.865024 13.429237 -453.13554 0 1847700 -453.13555 -453.13555 -10.772608 -11.905663 -12.130691 -8.2814704 -453.13555 0 1847800 -453.13555 -453.13555 -3.63428 -4.0362925 -3.9401683 -2.926379 -453.13555 0 1847900 -453.13555 -453.13555 -0.08995874 0.075349737 -0.11876832 -0.22645763 -453.13555 0 1848000 -453.13555 -453.13555 -0.027211684 -0.02476954 -0.030352907 -0.026512603 -453.13555 0 1848100 -453.13555 -453.13555 -0.00027284624 -0.00021114402 -0.0002167941 -0.00039060062 -453.13555 0 1848200 -453.13555 -453.13555 -3.043083e-07 -3.6606987e-07 -3.0575431e-07 -2.4110071e-07 -453.13555 0 1848300 -453.13555 -453.13555 5.5741497e-08 1.3028611e-07 7.4423307e-08 -3.7484928e-08 -453.13555 0 1848384 -453.13555 -453.13555 -8.6598615e-09 -1.0607804e-08 -1.5508187e-08 1.3640639e-10 -453.13555 0 Loop time of 1.70057 on 1 procs for 939 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 = -453.134743839 -453.135551406 -453.135551406 Force two-norm initial, final = 0.287234 2.3397e-11 Force max component initial, final = 0.233791 1.64692e-11 Final line search alpha, max atom move = 1 1.64692e-11 Iterations, force evaluations = 939 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2441 | 1.2441 | 1.2441 | 0.0 | 73.16 Neigh | 0.19662 | 0.19662 | 0.19662 | 0.0 | 11.56 Comm | 0.047013 | 0.047013 | 0.047013 | 0.0 | 2.76 Output | 0.012413 | 0.012413 | 0.012413 | 0.0 | 0.73 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.07 Other | | 0.1993 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 213 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848384 -453.08008 -453.08008 177.90624 49.5398 120.51968 363.65923 -453.08008 0 1848400 -453.08102 -453.08102 -37.37532 -25.011592 -17.202247 -69.912122 -453.08102 0 1848500 -453.08122 -453.08122 10.981422 29.627975 44.961683 -41.645391 -453.08122 0 1848600 -453.08124 -453.08124 0.25518456 0.29698621 0.26101168 0.20755578 -453.08124 0 1848700 -453.08124 -453.08124 0.031541716 0.16933599 -0.12696824 0.052257393 -453.08124 0 1848800 -453.08124 -453.08124 -0.0045110574 -0.0041162211 -0.0029936086 -0.0064233425 -453.08124 0 1848900 -453.08124 -453.08124 -0.00029389111 -0.00025630987 -0.00028305305 -0.00034231041 -453.08124 0 1849000 -453.08124 -453.08124 3.8713868e-08 9.6703983e-08 -5.8581174e-08 7.8018796e-08 -453.08124 0 1849065 -453.08124 -453.08124 -5.1772827e-08 -3.0324538e-08 2.2931026e-08 -1.4792497e-07 -453.08124 0 Loop time of 1.20328 on 1 procs for 681 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 = -453.080081503 -453.081235672 -453.081235672 Force two-norm initial, final = 0.433356 1.65076e-10 Force max component initial, final = 0.386203 1.5708e-10 Final line search alpha, max atom move = 1 1.5708e-10 Iterations, force evaluations = 681 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90303 | 0.90303 | 0.90303 | 0.0 | 75.05 Neigh | 0.11433 | 0.11433 | 0.11433 | 0.0 | 9.50 Comm | 0.026223 | 0.026223 | 0.026223 | 0.0 | 2.18 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.07 Other | | 0.1587 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 184 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849065 -453.03042 -453.03042 313.91859 313.58142 156.03835 472.136 -453.03042 0 1849100 -453.03187 -453.03187 -24.95317 -23.290754 -38.612527 -12.95623 -453.03187 0 1849200 -453.03198 -453.03198 -1.6014703 -5.8801034 -8.527058 9.6027503 -453.03198 0 1849300 -453.03199 -453.03199 1.7524567 2.8917456 0.25443625 2.1111883 -453.03199 0 1849400 -453.03199 -453.03199 -1.2778299 -0.95754698 -2.0440477 -0.83189509 -453.03199 0 1849500 -453.03199 -453.03199 0.060642286 -0.017294543 -0.17621609 0.37543749 -453.03199 0 1849600 -453.03199 -453.03199 -0.043947741 0.0012054103 -0.02599509 -0.10705354 -453.03199 0 1849700 -453.03199 -453.03199 -0.014750039 -0.014517679 -0.020957983 -0.0087744555 -453.03199 0 1849800 -453.03199 -453.03199 0.0071158868 0.0042735288 0.0051359441 0.011938187 -453.03199 0 1849900 -453.03199 -453.03199 -0.00046155412 -0.0017491616 0.00096039909 -0.00059589982 -453.03199 0 1850000 -453.03199 -453.03199 -1.0657274e-05 -7.3481803e-05 -6.436625e-05 0.00010587623 -453.03199 0 1850100 -453.03199 -453.03199 -9.7342809e-07 -1.3282e-06 -1.0362501e-06 -5.5583417e-07 -453.03199 0 1850200 -453.03199 -453.03199 7.6992856e-09 1.9709009e-09 1.0387373e-08 1.0739583e-08 -453.03199 0 1850226 -453.03199 -453.03199 -4.5836244e-10 1.6254251e-09 -1.1489577e-08 8.489065e-09 -453.03199 0 Loop time of 1.46856 on 1 procs for 1161 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 = -453.030418115 -453.031992824 -453.031992824 Force two-norm initial, final = 0.643424 1.59103e-11 Force max component initial, final = 0.501457 1.22071e-11 Final line search alpha, max atom move = 1 1.22071e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0748 | 1.0748 | 1.0748 | 0.0 | 73.19 Neigh | 0.16036 | 0.16036 | 0.16036 | 0.0 | 10.92 Comm | 0.074501 | 0.074501 | 0.074501 | 0.0 | 5.07 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.01343 | 0.01343 | 0.01343 | 0.0 | 0.91 Other | | 0.1452 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 154 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850226 -452.99603 -452.99603 285.85214 293.8806 128.25424 435.42159 -452.99603 0 1850300 -452.99716 -452.99716 17.171901 21.451015 12.235385 17.829303 -452.99716 0 1850400 -452.99717 -452.99717 -3.100592 -0.52496234 4.6100234 -13.386837 -452.99717 0 1850500 -452.99718 -452.99718 -1.1189775 1.1135892 -2.4039295 -2.0665921 -452.99718 0 1850600 -452.99718 -452.99718 0.76445288 -2.1287505 1.1109454 3.3111637 -452.99718 0 1850700 -452.99718 -452.99718 0.13329546 0.080237095 -0.21898327 0.53863255 -452.99718 0 1850800 -452.99718 -452.99718 0.0085446566 0.0084440179 0.0032330113 0.013956941 -452.99718 0 1850846 -452.99718 -452.99718 0.013730611 0.015251322 0.0082488246 0.017691687 -452.99718 0 Loop time of 0.781624 on 1 procs for 620 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 = -452.996029379 -452.997184109 -452.997184109 Force two-norm initial, final = 0.589324 3.19906e-05 Force max component initial, final = 0.462547 1.87934e-05 Final line search alpha, max atom move = 1 1.87934e-05 Iterations, force evaluations = 620 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5297 | 0.5297 | 0.5297 | 0.0 | 67.77 Neigh | 0.16056 | 0.16056 | 0.16056 | 0.0 | 20.54 Comm | 0.022989 | 0.022989 | 0.022989 | 0.0 | 2.94 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.08 Other | | 0.06765 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 244 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850846 -452.96537 -452.96537 169.74359 126.33621 59.056239 323.83832 -452.96537 0 1850900 -452.96591 -452.96591 1.726727 -2.2837165 -2.9553671 10.419264 -452.96591 0 1851000 -452.96594 -452.96594 -31.285929 -40.687342 -24.551179 -28.619265 -452.96594 0 1851100 -452.96594 -452.96594 5.9875724 9.0312435 7.4144049 1.5170688 -452.96594 0 1851200 -452.96594 -452.96594 0.019504985 0.039792226 0.031004491 -0.012281763 -452.96594 0 1851300 -452.96594 -452.96594 0.0041078332 -0.0032392462 -0.0041261658 0.019688912 -452.96594 0 1851400 -452.96594 -452.96594 0.0026748564 0.00041330358 0.0038680528 0.0037432128 -452.96594 0 1851500 -452.96594 -452.96594 0.00023870643 0.00053103306 0.00027682774 -9.1741498e-05 -452.96594 0 1851600 -452.96594 -452.96594 -6.4830105e-07 -1.0802214e-05 -1.6540028e-05 2.5397339e-05 -452.96594 0 1851621 -452.96594 -452.96594 1.2791638e-06 4.3984752e-06 -3.4811663e-07 -2.1286718e-07 -452.96594 0 Loop time of 1.32889 on 1 procs for 775 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 = -452.965372451 -452.965944869 -452.965944869 Force two-norm initial, final = 0.385222 4.99547e-09 Force max component initial, final = 0.344066 4.6735e-09 Final line search alpha, max atom move = 1 4.6735e-09 Iterations, force evaluations = 775 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 78.98 Neigh | 0.10326 | 0.10326 | 0.10326 | 0.0 | 7.77 Comm | 0.062562 | 0.062562 | 0.062562 | 0.0 | 4.71 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.07 Other | | 0.1125 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 168 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851621 -452.94423 -452.94423 370.28255 665.61224 56.487157 388.74825 -452.94423 0 1851700 -452.9452 -452.9452 11.940924 11.4948 17.524323 6.8036493 -452.9452 0 1851800 -452.94522 -452.94522 -0.84648066 -1.0474071 -0.85831307 -0.63372187 -452.94522 0 1851900 -452.94522 -452.94522 0.0086002198 -0.0031275898 -0.032082316 0.061010565 -452.94522 0 1852000 -452.94522 -452.94522 -0.018493264 -0.047933102 -0.083664702 0.076118012 -452.94522 0 1852100 -452.94522 -452.94522 -0.0018139684 0.0066367144 -0.0069107671 -0.0051678526 -452.94522 0 1852200 -452.94522 -452.94522 -0.00082964851 -0.0023917551 0.00039285665 -0.00049004706 -452.94522 0 1852300 -452.94522 -452.94522 -0.00082162766 -0.00011789931 -0.0014009943 -0.00094598943 -452.94522 0 1852400 -452.94522 -452.94522 1.9271373e-07 8.2312622e-06 9.7556892e-06 -1.740881e-05 -452.94522 0 1852476 -452.94522 -452.94522 1.8117873e-07 2.0368938e-07 2.2049273e-07 1.1935408e-07 -452.94522 0 Loop time of 1.45325 on 1 procs for 855 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 = -452.944234276 -452.945220111 -452.945220111 Force two-norm initial, final = 0.827761 4.05894e-10 Force max component initial, final = 0.707254 2.34414e-10 Final line search alpha, max atom move = 1 2.34414e-10 Iterations, force evaluations = 855 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.131 | 1.131 | 1.131 | 0.0 | 77.82 Neigh | 0.14327 | 0.14327 | 0.14327 | 0.0 | 9.86 Comm | 0.042129 | 0.042129 | 0.042129 | 0.0 | 2.90 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.06 Other | | 0.1358 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 112 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 : 1852476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852476 -452.93422 -452.93422 -21.072209 -160.95403 -4.0967287 101.83413 -452.93422 0 1852500 -452.93427 -452.93427 4.9602 5.7420731 5.9957056 3.1428214 -452.93427 0 1852600 -452.93428 -452.93428 9.1720446 9.2069025 5.2736283 13.035603 -452.93428 0 1852700 -452.93428 -452.93428 -1.3140015 -3.1417136 -0.97187685 0.17158592 -452.93428 0 1852800 -452.93428 -452.93428 2.2191871 1.8743558 2.4330209 2.3501845 -452.93428 0 1852900 -452.93428 -452.93428 0.036596568 0.02981386 0.022581648 0.057394197 -452.93428 0 1852986 -452.93428 -452.93428 0.013076925 0.026386222 -0.00075784977 0.013602402 -452.93428 0 Loop time of 0.554898 on 1 procs for 510 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 = -452.934216173 -452.934281844 -452.934281844 Force two-norm initial, final = 0.203695 4.90074e-05 Force max component initial, final = 0.17106 2.80466e-05 Final line search alpha, max atom move = 1 2.80466e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44683 | 0.44683 | 0.44683 | 0.0 | 80.52 Neigh | 0.037338 | 0.037338 | 0.037338 | 0.0 | 6.73 Comm | 0.0145 | 0.0145 | 0.0145 | 0.0 | 2.61 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.09 Other | | 0.05563 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 88 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852986 -452.92552 -452.92552 -151.03507 -406.78177 -39.964694 -6.3587449 -452.92552 0 1853000 -452.92568 -452.92568 0.57576578 -3.1507758 -4.1127593 8.9908325 -452.92568 0 1853100 -452.92569 -452.92569 -4.9726025 -6.3160698 -3.1303761 -5.4713615 -452.92569 0 1853200 -452.92569 -452.92569 -0.017890112 -0.17861399 -0.21555591 0.34049957 -452.92569 0 1853300 -452.92569 -452.92569 1.5152334 -0.30951521 2.4971683 2.3580469 -452.92569 0 1853400 -452.92569 -452.92569 -0.30711209 -0.087027834 -0.55464284 -0.2796656 -452.92569 0 1853500 -452.92569 -452.92569 -0.028096458 -0.075505202 -0.010415574 0.0016314024 -452.92569 0 1853600 -452.92569 -452.92569 -0.018615343 -0.022740249 -0.01716788 -0.015937899 -452.92569 0 1853700 -452.92569 -452.92569 0.0090590934 -0.049747525 0.031633678 0.045291128 -452.92569 0 1853800 -452.92569 -452.92569 -5.642115e-05 0.0001537327 -0.00035890446 3.5908313e-05 -452.92569 0 1853900 -452.92569 -452.92569 -0.00024211757 0.00027070713 -0.0007252599 -0.00027179995 -452.92569 0 1854000 -452.92569 -452.92569 -0.00013913475 -0.00012360396 -0.00011839799 -0.00017540229 -452.92569 0 1854100 -452.92569 -452.92569 -1.4023538e-08 -1.2110324e-06 -8.5296058e-07 2.0219223e-06 -452.92569 0 1854200 -452.92569 -452.92569 -4.3315253e-08 -5.0841973e-08 -4.2294013e-08 -3.6809773e-08 -452.92569 0 1854249 -452.92569 -452.92569 2.2544455e-08 -1.1613528e-08 8.5901482e-08 -6.6545879e-09 -452.92569 0 Loop time of 1.02819 on 1 procs for 1263 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 = -452.925522505 -452.925686165 -452.925686165 Force two-norm initial, final = 0.436916 9.32863e-11 Force max component initial, final = 0.432319 9.12757e-11 Final line search alpha, max atom move = 1 9.12757e-11 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87945 | 0.87945 | 0.87945 | 0.0 | 85.53 Neigh | 0.019709 | 0.019709 | 0.019709 | 0.0 | 1.92 Comm | 0.030689 | 0.030689 | 0.030689 | 0.0 | 2.98 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.11 Other | | 0.09695 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854249 -452.93154 -452.93154 -87.77656 -266.11891 -40.650633 43.439862 -452.93154 0 1854300 -452.93172 -452.93172 -11.11688 -11.703535 -11.761185 -9.8859198 -452.93172 0 1854400 -452.93172 -452.93172 -0.086949437 0.026661588 -0.34793762 0.060427721 -452.93172 0 1854500 -452.93172 -452.93172 0.054531563 0.071295716 0.017686313 0.07461266 -452.93172 0 1854600 -452.93172 -452.93172 -0.01161182 -0.0080647556 -0.01553405 -0.011236655 -452.93172 0 1854700 -452.93172 -452.93172 -0.00060387664 0.00068249424 -0.001918843 -0.00057528112 -452.93172 0 1854800 -452.93172 -452.93172 -0.00058593749 -0.0007415215 -0.00041659623 -0.00059969473 -452.93172 0 1854900 -452.93172 -452.93172 -5.1335624e-05 -0.00013867636 2.8120319e-05 -4.345083e-05 -452.93172 0 1855000 -452.93172 -452.93172 -1.3515877e-07 -7.1101051e-06 -3.5337164e-06 1.0238345e-05 -452.93172 0 1855100 -452.93172 -452.93172 1.3020104e-08 -1.1738021e-08 1.1519686e-08 3.9278646e-08 -452.93172 0 1855200 -452.93172 -452.93172 2.541962e-09 1.8592844e-09 1.0214501e-09 4.7451514e-09 -452.93172 0 1855224 -452.93172 -452.93172 1.512084e-09 1.5669695e-09 3.6420586e-09 -6.7277616e-10 -452.93172 0 Loop time of 0.75362 on 1 procs for 975 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 = -452.931535546 -452.931723534 -452.931723534 Force two-norm initial, final = 0.296103 5.47582e-12 Force max component initial, final = 0.282803 3.86999e-12 Final line search alpha, max atom move = 1 3.86999e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62537 | 0.62537 | 0.62537 | 0.0 | 82.98 Neigh | 0.032517 | 0.032517 | 0.032517 | 0.0 | 4.31 Comm | 0.022967 | 0.022967 | 0.022967 | 0.0 | 3.05 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.12 Other | | 0.07171 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 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 : 1855224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855224 -452.94428 -452.94428 79.029514 4.9511484 -18.087978 250.22537 -452.94428 0 1855300 -452.94457 -452.94457 19.100018 71.891957 -14.34987 -0.24203254 -452.94457 0 1855400 -452.94459 -452.94459 -3.2824824 -1.5059029 -0.9124522 -7.4290921 -452.94459 0 1855500 -452.94459 -452.94459 -1.4600058 -1.2999489 -1.4199929 -1.6600756 -452.94459 0 1855600 -452.94459 -452.94459 -0.3553474 -1.1016528 -0.083930194 0.11954075 -452.94459 0 1855700 -452.94459 -452.94459 0.036190206 0.17639366 0.41762908 -0.48545212 -452.94459 0 1855800 -452.94459 -452.94459 0.047771906 -0.0087954232 -0.067038121 0.21914926 -452.94459 0 1855900 -452.94459 -452.94459 0.0070389088 0.018334044 -0.013562029 0.016344711 -452.94459 0 1856000 -452.94459 -452.94459 -0.013716416 0.0020975455 -0.022325686 -0.020921108 -452.94459 0 1856100 -452.94459 -452.94459 -0.014027369 -0.0012335354 -0.0097920921 -0.03105648 -452.94459 0 1856119 -452.94459 -452.94459 0.0023446455 0.0039144436 0.0018815848 0.0012379082 -452.94459 0 Loop time of 0.764865 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.944278166 -452.944589264 -452.944589264 Force two-norm initial, final = 0.273987 7.64164e-06 Force max component initial, final = 0.2659 4.1602e-06 Final line search alpha, max atom move = 1 4.1602e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57867 | 0.57867 | 0.57867 | 0.0 | 75.66 Neigh | 0.087946 | 0.087946 | 0.087946 | 0.0 | 11.50 Comm | 0.027209 | 0.027209 | 0.027209 | 0.0 | 3.56 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.11 Other | | 0.07003 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 210 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856119 -452.96949 -452.96949 -187.84731 -427.5158 -130.52343 -5.5026984 -452.96949 0 1856200 -452.97043 -452.97043 32.854137 55.881599 54.012095 -11.331283 -452.97043 0 1856300 -452.97047 -452.97047 0.6819262 -0.38191476 -0.18941421 2.6171076 -452.97047 0 1856400 -452.9705 -452.9705 3.6204261 0.31196446 -0.40399499 10.953309 -452.9705 0 1856500 -452.97051 -452.97051 -0.76589647 -0.59633965 0.10453759 -1.8058874 -452.97051 0 1856600 -452.97052 -452.97052 2.3057304 6.6357759 6.5724082 -6.290993 -452.97052 0 1856700 -452.97052 -452.97052 -0.44267604 0.09118046 0.59902664 -2.0182352 -452.97052 0 1856800 -452.97052 -452.97052 0.11044995 0.098114635 0.091634576 0.14160065 -452.97052 0 1856900 -452.97052 -452.97052 0.022155753 0.035485978 0.013644373 0.017336909 -452.97052 0 1856904 -452.97052 -452.97052 -0.0007406264 0.0025616523 0.0061816896 -0.010965221 -452.97052 0 Loop time of 1.41905 on 1 procs for 785 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 = -452.969492434 -452.970517536 -452.970517536 Force two-norm initial, final = 0.490586 1.37827e-05 Force max component initial, final = 0.454324 1.16492e-05 Final line search alpha, max atom move = 1 1.16492e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94502 | 0.94502 | 0.94502 | 0.0 | 66.59 Neigh | 0.29997 | 0.29997 | 0.29997 | 0.0 | 21.14 Comm | 0.050997 | 0.050997 | 0.050997 | 0.0 | 3.59 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.05 Other | | 0.1221 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 407 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856904 -453.00478 -453.00478 -402.07668 -271.05676 -211.32132 -723.85197 -453.00478 0 1857000 -453.00702 -453.00702 -0.44006472 4.3898135 0.19373782 -5.9037454 -453.00702 0 1857100 -453.00705 -453.00705 4.947823 4.7660512 5.5238231 4.5535946 -453.00705 0 1857200 -453.00706 -453.00706 -0.17517748 0.098866813 0.15355657 -0.77795581 -453.00706 0 1857300 -453.00706 -453.00706 2.6366502 -0.034487314 -0.68166226 8.6261002 -453.00706 0 1857400 -453.00706 -453.00706 -0.0041805948 -0.033237432 -0.02615841 0.046854057 -453.00706 0 1857500 -453.00706 -453.00706 0.13904953 0.13700326 0.14599801 0.13414732 -453.00706 0 1857600 -453.00706 -453.00706 -0.010000184 -0.022151943 -0.0043604587 -0.0034881518 -453.00706 0 1857700 -453.00706 -453.00706 0.0021974651 0.0026574796 0.001880236 0.0020546796 -453.00706 0 1857800 -453.00706 -453.00706 -5.6861907e-05 -4.2063175e-05 -0.00010054015 -2.7982399e-05 -453.00706 0 1857900 -453.00706 -453.00706 -1.5895749e-08 -5.6232644e-10 4.6658912e-08 -9.3783832e-08 -453.00706 0 1857911 -453.00706 -453.00706 -5.7792401e-08 -1.6814095e-08 -2.6247324e-07 1.0591013e-07 -453.00706 0 Loop time of 1.74746 on 1 procs for 1007 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 = -453.004778108 -453.007064649 -453.007064649 Force two-norm initial, final = 0.866484 3.48567e-10 Force max component initial, final = 0.769203 2.78825e-10 Final line search alpha, max atom move = 1 2.78825e-10 Iterations, force evaluations = 1007 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3224 | 1.3224 | 1.3224 | 0.0 | 75.68 Neigh | 0.20343 | 0.20343 | 0.20343 | 0.0 | 11.64 Comm | 0.058602 | 0.058602 | 0.058602 | 0.0 | 3.35 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.06 Other | | 0.1618 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 240 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857911 -453.04129 -453.04129 3.0445113 78.443735 -137.20676 67.896559 -453.04129 0 1858000 -453.04185 -453.04185 21.640908 16.859472 23.23088 24.832372 -453.04185 0 1858100 -453.04186 -453.04186 4.0341012 4.7775586 4.9602208 2.3645242 -453.04186 0 1858200 -453.04186 -453.04186 -6.3175665 -3.0085585 -8.1712046 -7.7729362 -453.04186 0 1858300 -453.04187 -453.04187 -3.0709789 -2.9544801 -2.9098498 -3.3486068 -453.04187 0 1858400 -453.04188 -453.04188 1.0527365 0.9777144 1.1201803 1.0603147 -453.04188 0 1858500 -453.04188 -453.04188 0.061715107 0.044861627 0.19287074 -0.052587048 -453.04188 0 1858600 -453.04188 -453.04188 0.00056414797 0.00061564134 -0.00077671299 0.0018535156 -453.04188 0 1858700 -453.04188 -453.04188 4.2826446e-06 4.3881386e-05 -0.00010896675 7.7933297e-05 -453.04188 0 1858730 -453.04188 -453.04188 9.6685341e-06 -2.5772801e-05 5.0062316e-05 4.7160878e-06 -453.04188 0 Loop time of 1.1238 on 1 procs for 819 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 = -453.041285838 -453.041879986 -453.041879986 Force two-norm initial, final = 0.208006 8.12628e-08 Force max component initial, final = 0.145772 5.31901e-08 Final line search alpha, max atom move = 1 5.31901e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74691 | 0.74691 | 0.74691 | 0.0 | 66.46 Neigh | 0.27411 | 0.27411 | 0.27411 | 0.0 | 24.39 Comm | 0.028349 | 0.028349 | 0.028349 | 0.0 | 2.52 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.07 Other | | 0.07354 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 249 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858730 -453.07674 -453.07674 -574.36977 -280.93486 -183.05869 -1259.1158 -453.07674 0 1858800 -453.08257 -453.08257 -50.644999 -62.610747 -57.857928 -31.466323 -453.08257 0 1858900 -453.0831 -453.0831 -16.744586 -2.1945016 1.0431886 -49.082445 -453.0831 0 1859000 -453.08313 -453.08313 32.777828 28.456233 36.786516 33.090736 -453.08313 0 1859100 -453.08314 -453.08314 1.1860541 -0.52213254 -0.95837859 5.0386735 -453.08314 0 1859200 -453.08315 -453.08315 -2.0694411 -2.2936283 -2.3172089 -1.5974862 -453.08315 0 1859300 -453.08315 -453.08315 0.70478703 0.69941495 0.17801873 1.2369274 -453.08315 0 1859400 -453.08315 -453.08315 0.47008787 -0.8805685 3.8040198 -1.5131877 -453.08315 0 1859500 -453.08315 -453.08315 0.0063464121 0.0060407938 0.0074012769 0.0055971657 -453.08315 0 1859600 -453.08315 -453.08315 0.021773151 0.0042918989 0.034193649 0.026833905 -453.08315 0 1859632 -453.08315 -453.08315 0.011981484 0.0020394895 0.019678755 0.014226207 -453.08315 0 Loop time of 0.85343 on 1 procs for 902 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 = -453.076743608 -453.083148159 -453.083148159 Force two-norm initial, final = 1.39895 2.59613e-05 Force max component initial, final = 1.33766 2.08905e-05 Final line search alpha, max atom move = 1 2.08905e-05 Iterations, force evaluations = 902 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58813 | 0.58813 | 0.58813 | 0.0 | 68.91 Neigh | 0.16067 | 0.16067 | 0.16067 | 0.0 | 18.83 Comm | 0.032633 | 0.032633 | 0.032633 | 0.0 | 3.82 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.10 Other | | 0.07097 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 382 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859632 -453.12406 -453.12406 -181.77822 46.974579 -141.68041 -450.62882 -453.12406 0 1859700 -453.12503 -453.12503 18.406626 9.0703727 8.9054111 37.244095 -453.12503 0 1859800 -453.12509 -453.12509 -12.909923 -17.960496 -20.47552 -0.29375395 -453.12509 0 1859900 -453.1251 -453.1251 -0.17168586 0.058418485 2.1662223 -2.7396984 -453.1251 0 1860000 -453.1251 -453.1251 2.8975366 2.8392925 3.579591 2.2737262 -453.1251 0 1860100 -453.1251 -453.1251 0.27070157 0.15295501 0.24429296 0.41485673 -453.1251 0 1860200 -453.1251 -453.1251 -0.0002916023 0.0030532544 -8.4914964e-05 -0.0038431464 -453.1251 0 1860300 -453.1251 -453.1251 8.7318648e-05 -0.00021686516 -0.0054659219 0.005944743 -453.1251 0 1860362 -453.1251 -453.1251 -0.0018060555 -0.0018606854 -0.0015956114 -0.0019618697 -453.1251 0 Loop time of 1.32655 on 1 procs for 730 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 = -453.124060272 -453.125101708 -453.125101708 Force two-norm initial, final = 0.515943 3.39737e-06 Force max component initial, final = 0.478553 2.0838e-06 Final line search alpha, max atom move = 1 2.0838e-06 Iterations, force evaluations = 730 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0507 | 1.0507 | 1.0507 | 0.0 | 79.21 Neigh | 0.134 | 0.134 | 0.134 | 0.0 | 10.10 Comm | 0.03845 | 0.03845 | 0.03845 | 0.0 | 2.90 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.06 Other | | 0.1024 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 236 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860362 -453.15547 -453.15547 15.890483 197.75679 -97.069146 -53.016196 -453.15547 0 1860400 -453.15565 -453.15565 17.278771 17.607894 11.512547 22.715872 -453.15565 0 1860500 -453.15566 -453.15566 -1.1127717 -0.6671598 -0.68763361 -1.9835218 -453.15566 0 1860600 -453.15566 -453.15566 -1.7078258 0.58020694 -3.4355065 -2.268178 -453.15566 0 1860700 -453.15566 -453.15566 -1.1481201 -0.84117126 -2.0359571 -0.56723201 -453.15566 0 1860800 -453.15566 -453.15566 -0.013999514 -0.024371524 -0.0067526435 -0.010874374 -453.15566 0 1860900 -453.15566 -453.15566 -0.00036012747 -0.0019416379 0.0012427866 -0.0003815311 -453.15566 0 1860991 -453.15566 -453.15566 0.00011050351 6.1146952e-05 0.00014762811 0.00012273546 -453.15566 0 Loop time of 1.16902 on 1 procs for 629 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 = -453.155474722 -453.155659378 -453.155659378 Force two-norm initial, final = 0.246096 3.18508e-07 Force max component initial, final = 0.209989 1.56781e-07 Final line search alpha, max atom move = 1 1.56781e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89409 | 0.89409 | 0.89409 | 0.0 | 76.48 Neigh | 0.10098 | 0.10098 | 0.10098 | 0.0 | 8.64 Comm | 0.020511 | 0.020511 | 0.020511 | 0.0 | 1.75 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.06 Other | | 0.1527 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 122 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 : 1860991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860991 -453.16996 -453.16996 316.23718 394.34934 -12.785485 567.14768 -453.16996 0 1861000 -453.17101 -453.17101 5.594784 -7.0633326 -27.260544 51.108229 -453.17101 0 1861100 -453.1724 -453.1724 39.878373 74.850023 8.3065559 36.478541 -453.1724 0 1861200 -453.17252 -453.17252 2.8205293 3.8165712 4.0251524 0.6198644 -453.17252 0 1861300 -453.17255 -453.17255 6.1042359 8.9521062 9.572305 -0.21170357 -453.17255 0 1861400 -453.17255 -453.17255 5.8505597 3.760545 2.8864377 10.904697 -453.17255 0 1861500 -453.17255 -453.17255 -0.27830164 -0.18424093 -0.15982384 -0.49084015 -453.17255 0 1861600 -453.17255 -453.17255 0.27379981 0.37045194 0.57441191 -0.12346442 -453.17255 0 1861700 -453.17255 -453.17255 -0.14978618 -0.071378635 -0.66129485 0.28331496 -453.17255 0 1861800 -453.17255 -453.17255 -1.5421155 -1.7770782 -1.7341102 -1.115158 -453.17255 0 1861900 -453.17255 -453.17255 0.00090245706 0.095369607 0.096761235 -0.18942347 -453.17255 0 1861986 -453.17255 -453.17255 0.0085251353 0.040701934 -0.030293372 0.015166844 -453.17255 0 Loop time of 1.32947 on 1 procs for 995 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 = -453.16996427 -453.172553899 -453.172553899 Force two-norm initial, final = 0.73757 6.49513e-05 Force max component initial, final = 0.602229 4.32227e-05 Final line search alpha, max atom move = 1 4.32227e-05 Iterations, force evaluations = 995 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9344 | 0.9344 | 0.9344 | 0.0 | 70.28 Neigh | 0.23847 | 0.23847 | 0.23847 | 0.0 | 17.94 Comm | 0.052139 | 0.052139 | 0.052139 | 0.0 | 3.92 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.07 Other | | 0.1033 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 380 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861986 -453.17156 -453.17156 290.54297 353.67532 88.525379 429.4282 -453.17156 0 1862000 -453.17366 -453.17366 19.714633 1.3042936 -68.093852 125.93346 -453.17366 0 1862100 -453.17447 -453.17447 -4.7924489 19.685253 29.451016 -63.513616 -453.17447 0 1862200 -453.17463 -453.17463 -37.751287 -49.448328 -53.305118 -10.500416 -453.17463 0 1862300 -453.17467 -453.17467 2.1155611 7.3927388 10.068701 -11.114757 -453.17467 0 1862400 -453.17468 -453.17468 3.8004041 2.2613901 1.6857914 7.4540309 -453.17468 0 1862500 -453.17469 -453.17469 -4.1016391 -5.345932 -4.7219994 -2.2369859 -453.17469 0 1862600 -453.1747 -453.1747 -9.1430897 -11.443916 -13.371562 -2.613791 -453.1747 0 1862700 -453.1747 -453.1747 27.960998 18.565009 30.340254 34.977731 -453.1747 0 1862800 -453.17471 -453.17471 -4.9855614 -12.603151 -11.101325 8.7477909 -453.17471 0 1862900 -453.17472 -453.17472 -6.7660959 -13.11991 -11.324442 4.1460637 -453.17472 0 1863000 -453.17472 -453.17472 -2.5487299 -3.3167005 -3.5692478 -0.76024137 -453.17472 0 1863100 -453.17473 -453.17473 15.462319 36.778023 23.705419 -14.096487 -453.17473 0 1863200 -453.17473 -453.17473 -0.17330242 0.078682757 -1.0761251 0.47753513 -453.17473 0 1863300 -453.17473 -453.17473 0.13444049 0.025223569 0.14878995 0.22930796 -453.17473 0 1863400 -453.17473 -453.17473 0.6760689 0.57743866 0.7615117 0.68925635 -453.17473 0 1863500 -453.17473 -453.17473 -0.035193658 -0.028077485 -0.0092296516 -0.068273837 -453.17473 0 1863544 -453.17473 -453.17473 -0.021736938 -0.026406477 -0.019332962 -0.019471373 -453.17473 0 Loop time of 3.62586 on 1 procs for 1558 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 = -453.171560523 -453.174728803 -453.174728803 Force two-norm initial, final = 0.617559 4.05448e-05 Force max component initial, final = 0.456093 2.80418e-05 Final line search alpha, max atom move = 1 2.80418e-05 Iterations, force evaluations = 1558 3229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3883 | 2.3883 | 2.3883 | 0.0 | 65.87 Neigh | 0.8172 | 0.8172 | 0.8172 | 0.0 | 22.54 Comm | 0.099523 | 0.099523 | 0.099523 | 0.0 | 2.74 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.0019019 | 0.0019019 | 0.0019019 | 0.0 | 0.05 Other | | 0.3186 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 847 Dangerous builds = 632 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863544 -453.1567 -453.1567 185.78917 364.87846 225.68879 -33.199739 -453.1567 0 1863600 -453.15724 -453.15724 4.5906982 2.3715566 1.3119569 10.088581 -453.15724 0 1863700 -453.15724 -453.15724 -1.8986117 -2.3392442 -2.7219335 -0.6346574 -453.15724 0 1863800 -453.15724 -453.15724 1.905012 4.4555848 4.1974639 -2.9380127 -453.15724 0 1863900 -453.15724 -453.15724 0.13695544 0.183262 0.19234034 0.035263985 -453.15724 0 1864000 -453.15724 -453.15724 -0.099208675 -0.1062438 -0.14070757 -0.050674658 -453.15724 0 1864100 -453.15724 -453.15724 -0.001502703 -0.0019625474 -0.0020239061 -0.00052165559 -453.15724 0 1864200 -453.15724 -453.15724 -0.00026125737 -0.0002984753 -0.00053114098 4.5844176e-05 -453.15724 0 1864300 -453.15724 -453.15724 -9.6263213e-06 -1.4253925e-05 -5.2929117e-06 -9.3321271e-06 -453.15724 0 1864400 -453.15724 -453.15724 2.9975535e-08 4.0471949e-08 -8.1418529e-08 1.3087319e-07 -453.15724 0 1864448 -453.15724 -453.15724 -4.0024179e-08 -4.8683686e-08 -6.2560406e-08 -8.8284456e-09 -453.15724 0 Loop time of 1.49316 on 1 procs for 904 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 = -453.156704088 -453.157241551 -453.157241551 Force two-norm initial, final = 0.468954 8.51429e-11 Force max component initial, final = 0.387541 6.64485e-11 Final line search alpha, max atom move = 1 6.64485e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.154 | 1.154 | 1.154 | 0.0 | 77.29 Neigh | 0.081303 | 0.081303 | 0.081303 | 0.0 | 5.45 Comm | 0.052241 | 0.052241 | 0.052241 | 0.0 | 3.50 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.03 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.07 Other | | 0.2042 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864448 -453.12486 -453.12486 93.543888 114.69274 132.76741 33.171521 -453.12486 0 1864500 -453.12569 -453.12569 -5.0189833 -7.6414871 -8.4655159 1.050053 -453.12569 0 1864600 -453.1257 -453.1257 -10.279003 -9.911065 -9.6827977 -11.243146 -453.1257 0 1864700 -453.1257 -453.1257 11.102537 13.430624 10.316347 9.5606396 -453.1257 0 1864800 -453.1257 -453.1257 -0.19343864 0.30279932 0.41541894 -1.2985342 -453.1257 0 1864900 -453.12571 -453.12571 2.6653211 0.66041946 -2.7408243 10.076368 -453.12571 0 1865000 -453.12571 -453.12571 1.2910928 6.4414916 -2.7340172 0.16580399 -453.12571 0 1865100 -453.12571 -453.12571 -0.36031433 -0.1863395 0.1324992 -1.0271027 -453.12571 0 1865200 -453.12571 -453.12571 -1.6298063 -2.9923586 -1.3213256 -0.57573468 -453.12571 0 1865300 -453.12571 -453.12571 0.11527093 0.023556693 0.2002041 0.12205198 -453.12571 0 1865400 -453.12571 -453.12571 0.050471377 0.026013186 0.10793484 0.017466099 -453.12571 0 1865500 -453.12571 -453.12571 0.017968572 0.014520255 0.02757653 0.011808932 -453.12571 0 1865600 -453.12571 -453.12571 0.045634779 0.07220382 -0.011981404 0.076681921 -453.12571 0 1865700 -453.12571 -453.12571 0.00035169027 -4.427143e-05 0.00021879473 0.0008805475 -453.12571 0 1865800 -453.12571 -453.12571 0.00020372084 0.0015116488 0.0007056657 -0.001606152 -453.12571 0 1865900 -453.12571 -453.12571 -1.7304795e-06 3.3104325e-05 -9.0195942e-05 5.1900179e-05 -453.12571 0 1866000 -453.12571 -453.12571 -1.1327621e-06 -1.0588334e-06 -1.1178817e-06 -1.2215712e-06 -453.12571 0 1866100 -453.12571 -453.12571 4.50758e-08 4.9747661e-08 3.8482691e-08 4.6997048e-08 -453.12571 0 1866200 -453.12571 -453.12571 -1.3738851e-08 1.3167038e-08 -3.0517779e-08 -2.3865812e-08 -453.12571 0 1866257 -453.12571 -453.12571 -4.2431746e-10 -8.9705168e-10 2.7677663e-10 -6.5267735e-10 -453.12571 0 Loop time of 2.19096 on 1 procs for 1809 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 = -453.124859828 -453.12571416 -453.12571416 Force two-norm initial, final = 0.229852 2.50403e-12 Force max component initial, final = 0.141029 1.19531e-12 Final line search alpha, max atom move = 1 1.19531e-12 Iterations, force evaluations = 1809 3665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.663 | 1.663 | 1.663 | 0.0 | 75.90 Neigh | 0.2165 | 0.2165 | 0.2165 | 0.0 | 9.88 Comm | 0.06392 | 0.06392 | 0.06392 | 0.0 | 2.92 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.02 Modify | 0.0019729 | 0.0019729 | 0.0019729 | 0.0 | 0.09 Other | | 0.2452 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 376 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866257 -453.0701 -453.0701 252.02642 86.282948 263.29716 406.49914 -453.0701 0 1866300 -453.0719 -453.0719 82.803543 131.38499 66.809999 50.215645 -453.0719 0 1866400 -453.07197 -453.07197 6.2275882 8.3802317 10.285366 0.017166657 -453.07197 0 1866500 -453.07199 -453.07199 1.2843094 1.7063488 1.7297394 0.41683997 -453.07199 0 1866600 -453.072 -453.072 -1.0090791 -1.074033 -1.1181453 -0.83505907 -453.072 0 1866700 -453.072 -453.072 0.55298505 1.4914767 -0.1701628 0.33764131 -453.072 0 1866800 -453.072 -453.072 0.0073723613 -0.061638205 0.033539669 0.05021562 -453.072 0 1866900 -453.072 -453.072 0.0049676322 0.010077516 0.026696948 -0.021871567 -453.072 0 1867000 -453.072 -453.072 -6.0733834e-05 -0.0017989012 -0.0013161421 0.0029328419 -453.072 0 1867100 -453.072 -453.072 -4.5720742e-07 -1.2336484e-06 -1.6157818e-06 1.4778079e-06 -453.072 0 1867200 -453.072 -453.072 -1.0815722e-08 -2.4436109e-09 -9.3320026e-08 6.3316469e-08 -453.072 0 1867300 -453.072 -453.072 -4.770526e-08 -5.834979e-08 -4.807125e-08 -3.6694739e-08 -453.072 0 1867361 -453.072 -453.072 7.625135e-09 4.7566228e-09 8.4318284e-09 9.6869537e-09 -453.072 0 Loop time of 1.32343 on 1 procs for 1104 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 = -453.070098229 -453.071997101 -453.071997101 Force two-norm initial, final = 0.553562 1.63304e-11 Force max component initial, final = 0.431817 1.02901e-11 Final line search alpha, max atom move = 1 1.02901e-11 Iterations, force evaluations = 1104 2215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99788 | 0.99788 | 0.99788 | 0.0 | 75.40 Neigh | 0.13654 | 0.13654 | 0.13654 | 0.0 | 10.32 Comm | 0.039282 | 0.039282 | 0.039282 | 0.0 | 2.97 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.09 Other | | 0.1483 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 310 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867361 -452.99988 -452.99988 339.40747 76.305283 325.60896 616.30816 -452.99988 0 1867400 -453.00257 -453.00257 -14.136185 -42.48315 -22.118104 22.192698 -453.00257 0 1867500 -453.00275 -453.00275 7.413477 17.639651 2.9312797 1.6695005 -453.00275 0 1867600 -453.00277 -453.00277 -3.0649902 -4.8900975 -4.9754893 0.67061611 -453.00277 0 1867700 -453.00277 -453.00277 0.27422412 -0.42318482 0.15273186 1.0931253 -453.00277 0 1867800 -453.00278 -453.00278 2.8319778 -3.2551533 10.600854 1.1502329 -453.00278 0 1867900 -453.00278 -453.00278 0.35570669 -0.56209877 1.9398243 -0.31060551 -453.00278 0 1868000 -453.00278 -453.00278 0.32807231 0.36834508 0.15605239 0.45981945 -453.00278 0 1868100 -453.00278 -453.00278 -0.12487389 -0.12926262 -0.18834304 -0.057016014 -453.00278 0 1868200 -453.00278 -453.00278 0.015838031 0.01093595 0.019426293 0.017151849 -453.00278 0 1868287 -453.00278 -453.00278 -0.00041866682 -0.00028215313 -0.00034686369 -0.00062698364 -453.00278 0 Loop time of 1.53889 on 1 procs for 926 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 = -452.999880211 -453.002777839 -453.002777839 Force two-norm initial, final = 0.77726 8.33882e-07 Force max component initial, final = 0.654794 6.66069e-07 Final line search alpha, max atom move = 1 6.66069e-07 Iterations, force evaluations = 926 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0494 | 1.0494 | 1.0494 | 0.0 | 68.19 Neigh | 0.26003 | 0.26003 | 0.26003 | 0.0 | 16.90 Comm | 0.050187 | 0.050187 | 0.050187 | 0.0 | 3.26 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.06 Other | | 0.1782 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 322 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868287 -452.91899 -452.91899 257.26589 40.648461 65.409165 665.74005 -452.91899 0 1868300 -452.92126 -452.92126 146.29426 147.1321 146.1433 145.60737 -452.92126 0 1868400 -452.92188 -452.92188 -2.3232811 4.4268566 7.9604735 -19.357173 -452.92188 0 1868500 -452.92194 -452.92194 -4.0585005 -4.9262605 -5.5170961 -1.7321448 -452.92194 0 1868600 -452.92195 -452.92195 -0.56235543 -0.41930323 -0.34740024 -0.92036282 -452.92195 0 1868700 -452.92195 -452.92195 -0.47624225 -0.7220133 -0.77755223 0.070838785 -452.92195 0 1868800 -452.92195 -452.92195 0.078735134 0.047135135 0.080340484 0.10872978 -452.92195 0 1868900 -452.92195 -452.92195 -0.036703963 0.012147778 -0.092410378 -0.029849288 -452.92195 0 1869000 -452.92195 -452.92195 -0.00025828305 -0.0059427758 -0.0057782737 0.0109462 -452.92195 0 1869100 -452.92195 -452.92195 0.00047810724 0.00094750017 0.00071364487 -0.00022682333 -452.92195 0 1869200 -452.92195 -452.92195 -2.2380787e-05 -2.2623403e-05 -2.7878337e-05 -1.6640622e-05 -452.92195 0 1869261 -452.92195 -452.92195 -1.2681686e-07 -2.2278556e-07 -1.0544357e-07 -5.2221442e-08 -452.92195 0 Loop time of 1.90346 on 1 procs for 974 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 = -452.918986003 -452.921950535 -452.921950535 Force two-norm initial, final = 0.744639 6.62862e-10 Force max component initial, final = 0.707447 2.36819e-10 Final line search alpha, max atom move = 1 2.36819e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3841 | 1.3841 | 1.3841 | 0.0 | 72.71 Neigh | 0.2694 | 0.2694 | 0.2694 | 0.0 | 14.15 Comm | 0.07868 | 0.07868 | 0.07868 | 0.0 | 4.13 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.06 Other | | 0.1701 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 291 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869261 -452.83208 -452.83208 384.89241 130.57882 221.53979 802.55862 -452.83208 0 1869300 -452.83598 -452.83598 -24.710616 -22.517606 -16.673908 -34.940335 -452.83598 0 1869400 -452.83624 -452.83624 -1.2039978 3.777237 5.6135582 -13.002789 -452.83624 0 1869500 -452.83624 -452.83624 -2.6543722 -2.2000919 -2.9098285 -2.8531962 -452.83624 0 1869600 -452.83625 -452.83625 0.47313466 0.15037768 0.022941185 1.2460851 -452.83625 0 1869700 -452.83625 -452.83625 0.46440644 0.90592527 0.36631841 0.12097564 -452.83625 0 1869800 -452.83625 -452.83625 -0.014961593 0.011708214 -0.021674741 -0.034918252 -452.83625 0 1869898 -452.83625 -452.83625 -0.027021741 -0.00033221482 -0.067905404 -0.012827604 -452.83625 0 Loop time of 1.12573 on 1 procs for 637 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 = -452.832078709 -452.836248808 -452.836248808 Force two-norm initial, final = 0.928121 7.4137e-05 Force max component initial, final = 0.852969 7.21893e-05 Final line search alpha, max atom move = 1 7.21893e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83966 | 0.83966 | 0.83966 | 0.0 | 74.59 Neigh | 0.16202 | 0.16202 | 0.16202 | 0.0 | 14.39 Comm | 0.020638 | 0.020638 | 0.020638 | 0.0 | 1.83 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.06 Other | | 0.1026 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 192 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869898 -452.75393 -452.75393 390.55028 275.41303 40.172775 856.06505 -452.75393 0 1869900 -452.75416 -452.75416 -187.66187 -134.73363 -114.67622 -313.57577 -452.75416 0 1870000 -452.75884 -452.75884 22.973983 28.674569 3.2379753 37.009405 -452.75884 0 1870100 -452.75896 -452.75896 17.09985 20.626412 21.12746 9.545679 -452.75896 0 1870200 -452.75901 -452.75901 8.0576109 -0.99346222 -4.3853879 29.551683 -452.75901 0 1870300 -452.75904 -452.75904 -3.6519136 -0.89580496 -1.7512791 -8.3086567 -452.75904 0 1870400 -452.75904 -452.75904 -1.4420856 -0.76063887 -0.44811174 -3.1175061 -452.75904 0 1870500 -452.75905 -452.75905 3.3865341 3.0221784 3.4255475 3.7118765 -452.75905 0 1870600 -452.75906 -452.75906 1.7200514 1.1987115 0.69780335 3.2636393 -452.75906 0 1870700 -452.75906 -452.75906 -0.2775513 -0.13198746 -0.38028322 -0.32038323 -452.75906 0 1870800 -452.75906 -452.75906 0.36834589 -0.015118611 0.49851975 0.62163654 -452.75906 0 1870900 -452.75906 -452.75906 0.019030897 0.015707196 0.023200053 0.018185444 -452.75906 0 1871000 -452.75906 -452.75906 -0.002031152 -0.0026696831 -0.0014829246 -0.0019408483 -452.75906 0 1871023 -452.75906 -452.75906 0.0024191923 0.0026643601 0.0021987991 0.0023944176 -452.75906 0 Loop time of 2.16902 on 1 procs for 1125 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 = -452.753930545 -452.759059534 -452.759059534 Force two-norm initial, final = 0.985651 4.73301e-06 Force max component initial, final = 0.91008 2.83379e-06 Final line search alpha, max atom move = 1 2.83379e-06 Iterations, force evaluations = 1125 2265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3875 | 1.3875 | 1.3875 | 0.0 | 63.97 Neigh | 0.47495 | 0.47495 | 0.47495 | 0.0 | 21.90 Comm | 0.098043 | 0.098043 | 0.098043 | 0.0 | 4.52 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.05 Other | | 0.2072 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 554 Dangerous builds = 401 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871023 -452.69838 -452.69838 302.7379 -4.1900916 -5.6958167 918.0996 -452.69838 0 1871100 -452.70077 -452.70077 -18.725984 -31.21075 24.993396 -49.960596 -452.70077 0 1871200 -452.70089 -452.70089 -4.1901752 2.1243275 -22.238621 7.5437683 -452.70089 0 1871300 -452.70091 -452.70091 -8.790865 -3.3615448 -1.8923373 -21.118713 -452.70091 0 1871400 -452.70092 -452.70092 0.95004912 2.8081613 -0.40719002 0.44917611 -452.70092 0 1871500 -452.70092 -452.70092 -1.7131791 -1.4581641 -0.94294461 -2.7384286 -452.70092 0 1871600 -452.70092 -452.70092 1.062994 1.8281202 0.61241775 0.74844417 -452.70092 0 1871700 -452.70092 -452.70092 0.0318558 -0.20324683 0.22258757 0.076226663 -452.70092 0 1871800 -452.70092 -452.70092 -0.0089489159 -0.042918318 0.024428528 -0.0083569572 -452.70092 0 1871900 -452.70092 -452.70092 -0.0060178667 -0.0078983048 -0.0053010186 -0.0048542768 -452.70092 0 1871975 -452.70092 -452.70092 0.0057379154 0.0004490928 0.0078802113 0.0088844421 -452.70092 0 Loop time of 1.59204 on 1 procs for 952 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 = -452.698383977 -452.700916124 -452.700916124 Force two-norm initial, final = 0.995248 1.29648e-05 Force max component initial, final = 0.976356 9.44563e-06 Final line search alpha, max atom move = 1 9.44563e-06 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2692 | 1.2692 | 1.2692 | 0.0 | 79.72 Neigh | 0.19287 | 0.19287 | 0.19287 | 0.0 | 12.11 Comm | 0.055754 | 0.055754 | 0.055754 | 0.0 | 3.50 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.06 Other | | 0.07313 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 206 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871975 -452.64881 -452.64881 257.97509 -6.8775036 57.916332 722.88645 -452.64881 0 1872000 -452.65112 -452.65112 -428.89633 -364.80691 -508.34614 -413.53595 -452.65112 0 1872100 -452.65215 -452.65215 -10.835111 -13.609691 -20.170592 1.2749487 -452.65215 0 1872200 -452.65219 -452.65219 -6.6518249 -7.8061711 -9.0079119 -3.1413917 -452.65219 0 1872300 -452.6522 -452.6522 -0.55171866 -8.0505659 -7.681482 14.076892 -452.6522 0 1872400 -452.65222 -452.65222 4.5116404 8.6908352 6.3250008 -1.4809147 -452.65222 0 1872500 -452.65222 -452.65222 5.6985415 9.2834644 9.191833 -1.379673 -452.65222 0 1872600 -452.65223 -452.65223 0.26457546 0.051773013 -0.079757369 0.82171073 -452.65223 0 1872700 -452.65224 -452.65224 0.052325766 0.10371865 0.056580893 -0.0033222445 -452.65224 0 1872800 -452.65224 -452.65224 -0.069776535 -0.10635654 -0.0069981012 -0.095974962 -452.65224 0 1872900 -452.65224 -452.65224 -0.043913974 0.0044753942 -0.04929275 -0.086924567 -452.65224 0 1872987 -452.65224 -452.65224 0.020497555 0.0091414584 0.022658299 0.029692907 -452.65224 0 Loop time of 1.68151 on 1 procs for 1012 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 = -452.64881176 -452.65223762 -452.65223762 Force two-norm initial, final = 0.788455 4.75577e-05 Force max component initial, final = 0.768858 3.15701e-05 Final line search alpha, max atom move = 1 3.15701e-05 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2057 | 1.2057 | 1.2057 | 0.0 | 71.70 Neigh | 0.24772 | 0.24772 | 0.24772 | 0.0 | 14.73 Comm | 0.076054 | 0.076054 | 0.076054 | 0.0 | 4.52 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.07 Other | | 0.1507 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 436 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872987 -452.61082 -452.61082 28.65467 3.0759131 -27.445873 110.33397 -452.61082 0 1873000 -452.61119 -452.61119 -146.2258 -143.09439 -152.08814 -143.49486 -452.61119 0 1873100 -452.61137 -452.61137 -9.0198086 -8.4655195 -7.7060042 -10.887902 -452.61137 0 1873200 -452.61138 -452.61138 -4.206213 -6.4604598 -2.411499 -3.7466802 -452.61138 0 1873300 -452.61138 -452.61138 -12.545092 -0.48085403 -28.509437 -8.6449843 -452.61138 0 1873400 -452.61139 -452.61139 -0.066686158 0.03593209 -0.051547975 -0.18444259 -452.61139 0 1873500 -452.61139 -452.61139 -0.51739165 1.0794934 -1.5080509 -1.1236174 -452.61139 0 1873600 -452.61139 -452.61139 -0.020533234 0.014615011 -0.034296876 -0.041917838 -452.61139 0 1873700 -452.61139 -452.61139 -0.00068283638 -0.0006541637 -0.00070924703 -0.00068509841 -452.61139 0 1873800 -452.61139 -452.61139 -1.1100205e-05 -4.5444072e-05 1.1153338e-05 9.9012044e-07 -452.61139 0 1873900 -452.61139 -452.61139 -1.9467257e-07 4.3916692e-07 4.2983829e-07 -1.4530229e-06 -452.61139 0 1874000 -452.61139 -452.61139 -1.467135e-08 -3.8293752e-08 -9.720504e-09 4.0002076e-09 -452.61139 0 1874024 -452.61139 -452.61139 -4.0431682e-08 -6.8612024e-09 -2.6514726e-08 -8.7919118e-08 -452.61139 0 Loop time of 1.61612 on 1 procs for 1037 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 = -452.610817747 -452.611386953 -452.611386953 Force two-norm initial, final = 0.156663 1.01902e-10 Force max component initial, final = 0.11738 9.35323e-11 Final line search alpha, max atom move = 1 9.35323e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2934 | 1.2934 | 1.2934 | 0.0 | 80.03 Neigh | 0.13361 | 0.13361 | 0.13361 | 0.0 | 8.27 Comm | 0.035706 | 0.035706 | 0.035706 | 0.0 | 2.21 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.07 Other | | 0.1519 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 162 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874024 -452.57729 -452.57729 134.09578 54.15793 38.523758 309.60565 -452.57729 0 1874100 -452.5778 -452.5778 -0.55758285 -2.0271099 -3.7741756 4.128537 -452.5778 0 1874200 -452.57781 -452.57781 15.559547 17.31156 11.063932 18.30315 -452.57781 0 1874300 -452.57782 -452.57782 1.6588215 -0.1444058 3.0826367 2.0382335 -452.57782 0 1874400 -452.57782 -452.57782 0.40412624 0.43808277 0.33093389 0.44336205 -452.57782 0 1874500 -452.57782 -452.57782 -0.026027939 -0.02656869 -0.025290828 -0.026224299 -452.57782 0 1874600 -452.57782 -452.57782 -0.00092926278 0.00063384315 -0.001532899 -0.0018887325 -452.57782 0 1874700 -452.57782 -452.57782 -7.3352707e-05 -3.2414509e-05 7.230029e-05 -0.0002599439 -452.57782 0 1874754 -452.57782 -452.57782 1.0125767e-06 1.4294761e-06 6.7052707e-07 9.3772695e-07 -452.57782 0 Loop time of 1.25484 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 = -452.577286971 -452.577817985 -452.577817985 Force two-norm initial, final = 0.348812 7.65828e-09 Force max component initial, final = 0.329388 2.28976e-09 Final line search alpha, max atom move = 1 2.28976e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98723 | 0.98723 | 0.98723 | 0.0 | 78.67 Neigh | 0.11624 | 0.11624 | 0.11624 | 0.0 | 9.26 Comm | 0.03454 | 0.03454 | 0.03454 | 0.0 | 2.75 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.06 Other | | 0.116 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 166 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874754 -452.55379 -452.55379 184.18949 260.42023 27.483317 264.66491 -452.55379 0 1874800 -452.55417 -452.55417 -0.86599073 4.5713802 6.15115 -13.320502 -452.55417 0 1874900 -452.5542 -452.5542 -0.18220258 -0.35204048 -0.38673427 0.19216701 -452.5542 0 1875000 -452.5542 -452.5542 1.0910117 0.7918555 1.2888744 1.192305 -452.5542 0 1875100 -452.5542 -452.5542 0.30938628 0.13167401 0.48278688 0.31369795 -452.5542 0 1875200 -452.5542 -452.5542 0.041480855 0.040005727 0.04230268 0.042134157 -452.5542 0 1875300 -452.5542 -452.5542 -0.00071963504 0.0081543958 -0.00031485603 -0.0099984449 -452.5542 0 1875400 -452.5542 -452.5542 -0.0014105286 0.00064114826 -0.005693153 0.0008204191 -452.5542 0 1875500 -452.5542 -452.5542 -0.0012855069 5.8242769e-06 -0.00039103244 -0.0034713127 -452.5542 0 1875600 -452.5542 -452.5542 -0.00012311646 -0.00016673364 -5.7415348e-05 -0.0001452004 -452.5542 0 1875700 -452.5542 -452.5542 -9.209263e-07 -1.0327979e-05 4.9071076e-06 2.658092e-06 -452.5542 0 1875800 -452.5542 -452.5542 8.0609392e-09 5.2033849e-08 -8.5029835e-08 5.7178804e-08 -452.5542 0 1875900 -452.5542 -452.5542 1.4392684e-09 -3.7426647e-09 5.76111e-09 2.2993598e-09 -452.5542 0 1875904 -452.5542 -452.5542 3.2489985e-09 -5.0721604e-09 8.8408333e-09 5.9783225e-09 -452.5542 0 Loop time of 1.79316 on 1 procs for 1150 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 = -452.553788538 -452.554202309 -452.554202309 Force two-norm initial, final = 0.403542 1.48931e-11 Force max component initial, final = 0.281599 9.40869e-12 Final line search alpha, max atom move = 1 9.40869e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4385 | 1.4385 | 1.4385 | 0.0 | 80.22 Neigh | 0.12646 | 0.12646 | 0.12646 | 0.0 | 7.05 Comm | 0.045927 | 0.045927 | 0.045927 | 0.0 | 2.56 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.06 Other | | 0.1809 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 98 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 : 1875904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875904 -452.54884 -452.54884 215.92148 430.85363 14.927684 201.98313 -452.54884 0 1876000 -452.54913 -452.54913 1.1728836 0.55076254 4.4541703 -1.486282 -452.54913 0 1876100 -452.54914 -452.54914 0.91175214 -0.1275235 2.3765642 0.48621568 -452.54914 0 1876200 -452.54914 -452.54914 -0.029404161 -0.043234774 -0.30957099 0.26459328 -452.54914 0 1876300 -452.54914 -452.54914 0.058606019 0.066233329 0.11566923 -0.0060844982 -452.54914 0 1876400 -452.54914 -452.54914 0.012274847 0.0073846404 -0.00051318168 0.029953081 -452.54914 0 1876500 -452.54914 -452.54914 0.0023161992 0.002142087 -9.4814281e-05 0.0049013248 -452.54914 0 1876582 -452.54914 -452.54914 0.0074961225 0.0056295196 0.00026753488 0.016591313 -452.54914 0 Loop time of 1.10007 on 1 procs for 678 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 = -452.548843918 -452.549135626 -452.549135626 Force two-norm initial, final = 0.509946 1.877e-05 Force max component initial, final = 0.458471 1.76568e-05 Final line search alpha, max atom move = 1 1.76568e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92097 | 0.92097 | 0.92097 | 0.0 | 83.72 Neigh | 0.045893 | 0.045893 | 0.045893 | 0.0 | 4.17 Comm | 0.030451 | 0.030451 | 0.030451 | 0.0 | 2.77 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.06 Other | | 0.102 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 78 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876582 -452.55017 -452.55017 -51.612666 -79.141349 -17.652792 -58.043857 -452.55017 0 1876600 -452.5502 -452.5502 1.7639626 2.5002432 3.5219153 -0.73027083 -452.5502 0 1876700 -452.5502 -452.5502 4.1364494 4.6803805 0.40327955 7.3256882 -452.5502 0 1876800 -452.5502 -452.5502 0.15189153 0.36167959 0.20357819 -0.10958318 -452.5502 0 1876900 -452.5502 -452.5502 0.0027373403 0.061174887 -0.15431153 0.10134867 -452.5502 0 1877000 -452.5502 -452.5502 0.014419607 0.0043891789 0.021551607 0.017318034 -452.5502 0 1877100 -452.5502 -452.5502 0.012238883 -9.0682777e-05 0.021484031 0.015323301 -452.5502 0 1877187 -452.5502 -452.5502 -0.057368839 0.023331902 -0.088352011 -0.10708641 -452.5502 0 Loop time of 0.929985 on 1 procs for 605 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 = -452.550167495 -452.550202273 -452.550202273 Force two-norm initial, final = 0.108378 0.000155129 Force max component initial, final = 0.084224 0.000113961 Final line search alpha, max atom move = 1 0.000113961 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84449 | 0.84449 | 0.84449 | 0.0 | 90.81 Neigh | 0.010638 | 0.010638 | 0.010638 | 0.0 | 1.14 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 1.62 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.06 Other | | 0.05909 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 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 : 1877187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877187 -452.56775 -452.56775 -285.12281 -517.70742 -41.669583 -295.99143 -452.56775 0 1877200 -452.56825 -452.56825 79.824972 100.58496 -63.741491 202.63145 -452.56825 0 1877300 -452.56834 -452.56834 -4.8496364 -5.3683238 -2.006879 -7.1737065 -452.56834 0 1877400 -452.56835 -452.56835 -4.7543476 -5.0651157 -3.1853011 -6.0126261 -452.56835 0 1877500 -452.56835 -452.56835 0.46057769 -0.13999543 0.85810242 0.66362607 -452.56835 0 1877600 -452.56835 -452.56835 0.14423138 0.23501514 0.093659059 0.10401993 -452.56835 0 1877700 -452.56835 -452.56835 -0.018296288 -0.019415201 0.0070510974 -0.042524761 -452.56835 0 1877800 -452.56835 -452.56835 -0.03335279 0.030950087 -0.037078517 -0.093929939 -452.56835 0 1877900 -452.56835 -452.56835 0.076049254 0.060977015 0.027297386 0.13987336 -452.56835 0 1878000 -452.56835 -452.56835 0.014493119 0.009862594 0.015372655 0.018244109 -452.56835 0 1878100 -452.56835 -452.56835 0.0060287998 0.002872591 -0.010124176 0.025337984 -452.56835 0 1878200 -452.56835 -452.56835 0.0020613299 0.00088017802 0.00035267188 0.0049511399 -452.56835 0 1878300 -452.56835 -452.56835 0.0038271895 -0.00029360958 0.0058903937 0.0058847846 -452.56835 0 1878400 -452.56835 -452.56835 1.2452141e-06 3.830787e-06 2.3494951e-06 -2.4446397e-06 -452.56835 0 1878500 -452.56835 -452.56835 1.2920774e-07 8.2405168e-08 2.3886043e-07 6.6357612e-08 -452.56835 0 1878539 -452.56835 -452.56835 -3.9985678e-08 1.1084233e-08 -1.1269373e-07 -1.8347539e-08 -452.56835 0 Loop time of 1.75957 on 1 procs for 1352 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 = -452.567754786 -452.568345715 -452.568345715 Force two-norm initial, final = 0.642148 1.23896e-10 Force max component initial, final = 0.550939 1.19884e-10 Final line search alpha, max atom move = 1 1.19884e-10 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.417 | 1.417 | 1.417 | 0.0 | 80.53 Neigh | 0.097282 | 0.097282 | 0.097282 | 0.0 | 5.53 Comm | 0.048209 | 0.048209 | 0.048209 | 0.0 | 2.74 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.02 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.07 Other | | 0.1955 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878539 -452.59855 -452.59855 -134.39017 -76.092509 -50.130079 -276.94793 -452.59855 0 1878600 -452.59897 -452.59897 -15.512617 -14.734374 -8.4686975 -23.334778 -452.59897 0 1878700 -452.59899 -452.59899 1.297438 -0.27280327 0.76823517 3.396882 -452.59899 0 1878800 -452.59899 -452.59899 0.98283203 1.6250356 2.8920112 -1.5685507 -452.59899 0 1878900 -452.59899 -452.59899 -0.21923456 -0.2189668 -0.26475208 -0.17398479 -452.59899 0 1878942 -452.59899 -452.59899 0.063109146 0.11810179 0.041581501 0.029644144 -452.59899 0 Loop time of 0.782745 on 1 procs for 403 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 = -452.598552178 -452.598985692 -452.598985692 Force two-norm initial, final = 0.320536 0.000154619 Force max component initial, final = 0.294679 0.000125653 Final line search alpha, max atom move = 1 0.000125653 Iterations, force evaluations = 403 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58798 | 0.58798 | 0.58798 | 0.0 | 75.12 Neigh | 0.088094 | 0.088094 | 0.088094 | 0.0 | 11.25 Comm | 0.031083 | 0.031083 | 0.031083 | 0.0 | 3.97 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.06 Other | | 0.07506 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 140 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878942 -452.6369 -452.6369 -139.94864 -8.0272855 -54.829931 -356.98871 -452.6369 0 1879000 -452.63758 -452.63758 48.63912 68.538468 11.881609 65.497283 -452.63758 0 1879100 -452.63761 -452.63761 -0.071646448 -1.2268813 -1.5244539 2.5363958 -452.63761 0 1879200 -452.63762 -452.63762 -1.4678214 0.75812697 -7.0327272 1.8711361 -452.63762 0 1879300 -452.63762 -452.63762 0.030651002 -0.14722583 0.10192827 0.13725056 -452.63762 0 1879400 -452.63762 -452.63762 0.0013812919 -0.039864287 0.097016683 -0.053008521 -452.63762 0 1879500 -452.63762 -452.63762 -0.0012899032 -0.0030433318 0.0029814513 -0.0038078292 -452.63762 0 1879600 -452.63762 -452.63762 -0.0092385532 -0.014511282 -0.0092064531 -0.0039979243 -452.63762 0 1879700 -452.63762 -452.63762 -5.3237684e-06 -9.0289033e-07 -4.3471368e-06 -1.0721278e-05 -452.63762 0 1879800 -452.63762 -452.63762 -6.5450416e-06 -7.9708395e-06 -7.3672473e-06 -4.2970379e-06 -452.63762 0 1879900 -452.63762 -452.63762 -5.164976e-09 -8.5854974e-09 -6.8607907e-09 -4.8639876e-11 -452.63762 0 1879978 -452.63762 -452.63762 3.3407901e-09 3.5631542e-09 8.4951323e-09 -2.0359161e-09 -452.63762 0 Loop time of 1.67063 on 1 procs for 1036 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 = -452.63689607 -452.637619256 -452.637619256 Force two-norm initial, final = 0.397878 1.29166e-11 Force max component initial, final = 0.379813 9.03728e-12 Final line search alpha, max atom move = 1 9.03728e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2909 | 1.2909 | 1.2909 | 0.0 | 77.27 Neigh | 0.17919 | 0.17919 | 0.17919 | 0.0 | 10.73 Comm | 0.062449 | 0.062449 | 0.062449 | 0.0 | 3.74 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.06 Other | | 0.1368 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 222 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879978 -452.68245 -452.68245 -142.91066 21.81415 -24.295395 -426.25074 -452.68245 0 1880000 -452.68334 -452.68334 9.980581 2.1821188 0.21941942 27.540205 -452.68334 0 1880100 -452.68351 -452.68351 -5.3901972 -14.169664 -8.3821759 6.3812478 -452.68351 0 1880200 -452.68352 -452.68352 2.482361 2.4803731 2.4544779 2.512232 -452.68352 0 1880300 -452.68352 -452.68352 7.5405301 5.5972495 7.866469 9.1578719 -452.68352 0 1880400 -452.68352 -452.68352 0.035821405 -0.05350189 0.13859675 0.022369351 -452.68352 0 1880500 -452.68352 -452.68352 0.00019952651 0.0078691125 0.0010424522 -0.0083129852 -452.68352 0 1880600 -452.68352 -452.68352 -0.0032941069 -0.0042800444 -0.003772551 -0.0018297252 -452.68352 0 1880700 -452.68352 -452.68352 3.7110612e-06 -1.6128834e-05 -9.584724e-07 2.822049e-05 -452.68352 0 1880800 -452.68352 -452.68352 -8.3198686e-07 -9.9488e-07 -6.0083676e-07 -9.0024383e-07 -452.68352 0 1880894 -452.68352 -452.68352 -1.889933e-08 1.7651996e-08 -3.3415788e-08 -4.0934198e-08 -452.68352 0 Loop time of 1.53608 on 1 procs for 916 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 = -452.682452394 -452.6835221 -452.6835221 Force two-norm initial, final = 0.471238 6.76935e-11 Force max component initial, final = 0.453463 4.35534e-11 Final line search alpha, max atom move = 1 4.35534e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.144 | 1.144 | 1.144 | 0.0 | 74.47 Neigh | 0.18863 | 0.18863 | 0.18863 | 0.0 | 12.28 Comm | 0.071751 | 0.071751 | 0.071751 | 0.0 | 4.67 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.06 Other | | 0.1306 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 210 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880894 -452.73547 -452.73547 -79.922214 105.73509 90.434488 -435.93622 -452.73547 0 1880900 -452.73563 -452.73563 41.344612 -18.124973 -30.969385 173.12819 -452.73563 0 1881000 -452.73667 -452.73667 -3.7083282 -3.8400979 -7.1672506 -0.11763607 -452.73667 0 1881100 -452.7367 -452.7367 -0.86276865 -0.47685291 -0.36933723 -1.7421158 -452.7367 0 1881200 -452.7367 -452.7367 0.092254713 0.076796466 -0.0051499596 0.20511763 -452.7367 0 1881300 -452.7367 -452.7367 -0.16719746 -0.10145597 -0.22840494 -0.17173148 -452.7367 0 1881400 -452.7367 -452.7367 -0.068162546 -0.027265651 -0.10916218 -0.068059808 -452.7367 0 1881500 -452.7367 -452.7367 -0.015929928 -0.0094962364 -0.026942043 -0.011351504 -452.7367 0 1881600 -452.7367 -452.7367 0.0019017033 0.00064958743 0.0022420495 0.0028134729 -452.7367 0 1881696 -452.7367 -452.7367 0.0076187476 0.0085600456 0.01592383 -0.0016276324 -452.7367 0 Loop time of 1.21612 on 1 procs for 802 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 = -452.735466443 -452.736700121 -452.736700121 Force two-norm initial, final = 0.503779 2.81542e-05 Force max component initial, final = 0.46372 1.69359e-05 Final line search alpha, max atom move = 1 1.69359e-05 Iterations, force evaluations = 802 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90804 | 0.90804 | 0.90804 | 0.0 | 74.67 Neigh | 0.14905 | 0.14905 | 0.14905 | 0.0 | 12.26 Comm | 0.024518 | 0.024518 | 0.024518 | 0.0 | 2.02 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.06 Other | | 0.1336 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 198 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881696 -452.7942 -452.7942 -194.22716 -139.7864 -34.625555 -408.26951 -452.7942 0 1881700 -452.7949 -452.7949 -6.0363904 505.52948 97.995113 -621.63377 -452.7949 0 1881800 -452.79737 -452.79737 -43.671781 -20.049956 1.0463359 -112.01172 -452.79737 0 1881900 -452.79744 -452.79744 -13.199862 -16.60077 -15.409592 -7.5892241 -452.79744 0 1882000 -452.79747 -452.79747 3.318349 1.5192631 4.5514441 3.8843398 -452.79747 0 1882100 -452.79748 -452.79748 6.0763131 12.807386 0.35578861 5.0657651 -452.79748 0 1882200 -452.79748 -452.79748 -0.1850867 -0.45100763 -0.60305051 0.49879805 -452.79748 0 1882300 -452.79748 -452.79748 0.41654543 0.5029486 0.27355558 0.47313212 -452.79748 0 1882400 -452.79748 -452.79748 1.1444852 -0.17762509 0.042738493 3.5683423 -452.79748 0 1882500 -452.79749 -452.79749 0.019461698 -0.087856156 -0.055075239 0.20131649 -452.79749 0 1882600 -452.79749 -452.79749 -0.095582854 -0.23227605 -0.05297508 -0.0014974364 -452.79749 0 1882700 -452.79749 -452.79749 0.0024965887 0.0013255537 0.0039019333 0.0022622791 -452.79749 0 1882800 -452.79749 -452.79749 9.4731954e-06 0.0020277187 0.0013580443 -0.0033573434 -452.79749 0 1882900 -452.79749 -452.79749 -0.00018583919 -7.5453564e-05 -0.00019039889 -0.00029166511 -452.79749 0 1883000 -452.79749 -452.79749 -1.5640639e-05 -8.8121603e-06 -1.6692105e-05 -2.1417653e-05 -452.79749 0 1883100 -452.79749 -452.79749 6.1069386e-09 5.0844517e-08 -3.250081e-08 -2.2891166e-11 -452.79749 0 1883200 -452.79749 -452.79749 -3.0628804e-08 -2.2087708e-08 -2.5270412e-08 -4.4528291e-08 -452.79749 0 1883232 -452.79749 -452.79749 3.2889912e-09 1.7654584e-09 3.81596e-09 4.2855552e-09 -452.79749 0 Loop time of 2.13563 on 1 procs for 1536 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 = -452.794202284 -452.797486014 -452.797486014 Force two-norm initial, final = 0.493968 7.8873e-12 Force max component initial, final = 0.434256 4.55922e-12 Final line search alpha, max atom move = 1 4.55922e-12 Iterations, force evaluations = 1536 3072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6458 | 1.6458 | 1.6458 | 0.0 | 77.06 Neigh | 0.27451 | 0.27451 | 0.27451 | 0.0 | 12.85 Comm | 0.060632 | 0.060632 | 0.060632 | 0.0 | 2.84 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 0.07 Other | | 0.1529 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 336 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883232 -452.87915 -452.87915 -664.37451 -402.45046 -224.37379 -1366.2993 -452.87915 0 1883300 -452.88725 -452.88725 -149.98315 -31.449102 -114.58387 -303.91648 -452.88725 0 1883400 -452.88793 -452.88793 24.291646 4.616884 14.423967 53.834088 -452.88793 0 1883500 -452.88806 -452.88806 -6.8627236 -8.1829069 -8.4165233 -3.9887405 -452.88806 0 1883600 -452.88808 -452.88808 -1.5561205 0.86504374 3.8214043 -9.3548096 -452.88808 0 1883700 -452.88809 -452.88809 -2.4336521 -3.5086455 -3.7527126 -0.039598069 -452.88809 0 1883800 -452.8881 -452.8881 1.1360633 0.46770511 1.4826518 1.457833 -452.8881 0 1883900 -452.8881 -452.8881 -0.10204501 0.10945459 -0.12059256 -0.29499706 -452.8881 0 1884000 -452.8881 -452.8881 -0.07654638 -0.075508791 -0.075282298 -0.07884805 -452.8881 0 1884046 -452.8881 -452.8881 -0.096985002 -0.099969585 -0.040576682 -0.15040874 -452.8881 0 Loop time of 1.58317 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 = -452.879146188 -452.888095413 -452.888095413 Force two-norm initial, final = 1.55864 0.000203103 Force max component initial, final = 1.45287 0.000160006 Final line search alpha, max atom move = 1 0.000160006 Iterations, force evaluations = 814 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0791 | 1.0791 | 1.0791 | 0.0 | 68.16 Neigh | 0.30643 | 0.30643 | 0.30643 | 0.0 | 19.36 Comm | 0.063625 | 0.063625 | 0.063625 | 0.0 | 4.02 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.05 Other | | 0.1331 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 403 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884046 -452.98019 -452.98019 -295.2806 -46.956931 -73.582727 -765.30213 -452.98019 0 1884100 -452.98346 -452.98346 27.178403 75.380076 -59.568565 65.723698 -452.98346 0 1884200 -452.98368 -452.98368 14.553725 22.749405 19.102904 1.808865 -452.98368 0 1884300 -452.98368 -452.98368 -9.3401864 -7.3190577 -7.8383336 -12.863168 -452.98368 0 1884400 -452.98368 -452.98368 -0.087573324 -0.16694684 -0.19752537 0.10175224 -452.98368 0 1884500 -452.98369 -452.98369 0.032559827 -0.050000345 0.04280991 0.10486991 -452.98369 0 1884600 -452.98369 -452.98369 0.064554376 0.10489969 0.036159816 0.052603624 -452.98369 0 1884700 -452.98369 -452.98369 0.034886155 0.055882075 0.027530193 0.021246198 -452.98369 0 1884800 -452.98369 -452.98369 -0.073899214 -0.077322367 -0.066387008 -0.077988266 -452.98369 0 1884824 -452.98369 -452.98369 -0.00065800636 -0.0024865956 0.0015742688 -0.0010616923 -452.98369 0 Loop time of 1.32557 on 1 procs for 778 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 = -452.980192652 -452.98368533 -452.98368533 Force two-norm initial, final = 0.847606 8.97727e-06 Force max component initial, final = 0.813434 2.64209e-06 Final line search alpha, max atom move = 1 2.64209e-06 Iterations, force evaluations = 778 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0202 | 1.0202 | 1.0202 | 0.0 | 76.97 Neigh | 0.13942 | 0.13942 | 0.13942 | 0.0 | 10.52 Comm | 0.059886 | 0.059886 | 0.059886 | 0.0 | 4.52 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.1051 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 216 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884824 -453.0702 -453.0702 -310.0534 -2.1692567 -326.47954 -601.5114 -453.0702 0 1884900 -453.07321 -453.07321 65.345888 65.669302 67.765737 62.602626 -453.07321 0 1885000 -453.07324 -453.07324 0.92654228 1.587871 1.6547613 -0.46300552 -453.07324 0 1885100 -453.07326 -453.07326 -1.3745848 -2.2775715 0.5033261 -2.3495089 -453.07326 0 1885200 -453.07326 -453.07326 -0.90228954 -2.3304521 -1.4491417 1.0727252 -453.07326 0 1885300 -453.07326 -453.07326 0.038160826 0.033848898 0.11351172 -0.03287814 -453.07326 0 1885400 -453.07326 -453.07326 0.0033967151 0.013578195 -0.0029914823 -0.00039656684 -453.07326 0 1885500 -453.07326 -453.07326 0.0015695404 0.0011391786 0.00030399492 0.0032654476 -453.07326 0 1885519 -453.07326 -453.07326 -0.0007473098 -0.0062963801 0.0031072018 0.00094724889 -453.07326 0 Loop time of 1.26686 on 1 procs for 695 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 = -453.070203605 -453.073260725 -453.073260725 Force two-norm initial, final = 0.759251 9.4155e-06 Force max component initial, final = 0.63923 6.68843e-06 Final line search alpha, max atom move = 1 6.68843e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92409 | 0.92409 | 0.92409 | 0.0 | 72.94 Neigh | 0.18486 | 0.18486 | 0.18486 | 0.0 | 14.59 Comm | 0.036473 | 0.036473 | 0.036473 | 0.0 | 2.88 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.05 Other | | 0.1206 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 263 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885519 -453.14962 -453.14962 -198.18629 68.916519 -378.2433 -285.23207 -453.14962 0 1885600 -453.15165 -453.15165 -7.7740608 -2.6704171 -2.756525 -17.89524 -453.15165 0 1885700 -453.15169 -453.15169 23.039604 27.216836 26.270709 15.631268 -453.15169 0 1885800 -453.1517 -453.1517 2.9022295 -1.6755884 -0.90568981 11.287967 -453.1517 0 1885900 -453.1517 -453.1517 0.80792279 1.5111683 -3.1985052 4.1111052 -453.1517 0 1886000 -453.1517 -453.1517 0.66986798 0.47232526 0.44907286 1.0882058 -453.1517 0 1886100 -453.1517 -453.1517 -0.045720842 -0.026425577 -0.061639046 -0.049097903 -453.1517 0 1886200 -453.1517 -453.1517 -0.021858008 -0.036422937 -0.014802021 -0.014349065 -453.1517 0 1886300 -453.1517 -453.1517 0.00067700793 0.01121372 0.0042517078 -0.013434404 -453.1517 0 1886400 -453.1517 -453.1517 -0.00084084487 0.0057989459 -0.001585596 -0.0067358845 -453.1517 0 1886434 -453.1517 -453.1517 0.00038863357 -0.0026898574 -0.0011375888 0.0049933469 -453.1517 0 Loop time of 1.567 on 1 procs for 915 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 = -453.149619081 -453.151704572 -453.151704572 Force two-norm initial, final = 0.540985 6.29188e-06 Force max component initial, final = 0.401893 5.30575e-06 Final line search alpha, max atom move = 1 5.30575e-06 Iterations, force evaluations = 915 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.112 | 1.112 | 1.112 | 0.0 | 70.97 Neigh | 0.19708 | 0.19708 | 0.19708 | 0.0 | 12.58 Comm | 0.090385 | 0.090385 | 0.090385 | 0.0 | 5.77 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.05 Other | | 0.1665 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 313 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886434 -453.21642 -453.21642 175.89297 286.51763 -176.20596 417.36723 -453.21642 0 1886500 -453.21727 -453.21727 -15.294091 -13.569886 -12.756049 -19.556338 -453.21727 0 1886600 -453.2173 -453.2173 1.4245062 10.104232 14.566671 -20.397385 -453.2173 0 1886700 -453.2173 -453.2173 0.89934671 0.3168772 0.19953729 2.1816256 -453.2173 0 1886800 -453.2173 -453.2173 0.025285861 0.020370084 -0.13865763 0.19414513 -453.2173 0 1886900 -453.2173 -453.2173 -0.20395215 0.30836434 -0.45969651 -0.46052429 -453.2173 0 1886980 -453.2173 -453.2173 0.07061451 0.067946904 0.068162755 0.07573387 -453.2173 0 Loop time of 0.978637 on 1 procs for 546 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 = -453.216415182 -453.217304582 -453.217304582 Force two-norm initial, final = 0.581636 0.000138231 Force max component initial, final = 0.443391 8.04427e-05 Final line search alpha, max atom move = 1 8.04427e-05 Iterations, force evaluations = 546 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73966 | 0.73966 | 0.73966 | 0.0 | 75.58 Neigh | 0.1402 | 0.1402 | 0.1402 | 0.0 | 14.33 Comm | 0.018943 | 0.018943 | 0.018943 | 0.0 | 1.94 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.06 Other | | 0.07919 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 206 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886980 -453.26238 -453.26238 -601.02737 -526.98434 -294.3428 -981.75496 -453.26238 0 1887000 -453.26532 -453.26532 -25.502289 -54.371888 -27.184066 5.0490858 -453.26532 0 1887100 -453.26606 -453.26606 -29.25636 -25.572135 -51.159187 -11.037756 -453.26606 0 1887200 -453.26616 -453.26616 -11.120514 -7.2602065 -9.7391365 -16.362198 -453.26616 0 1887300 -453.26617 -453.26617 -0.47549584 -1.6881657 -2.0083913 2.2700695 -453.26617 0 1887400 -453.26617 -453.26617 0.10484121 -0.55843983 1.8949902 -1.0220268 -453.26617 0 1887500 -453.26617 -453.26617 -0.66582374 -2.8596009 1.2090969 -0.34696726 -453.26617 0 1887600 -453.26617 -453.26617 -0.96601703 -0.18811296 -1.4407611 -1.2691771 -453.26617 0 1887700 -453.26617 -453.26617 -0.05430122 -0.047633518 -0.058692418 -0.056577723 -453.26617 0 1887748 -453.26617 -453.26617 -7.1866036e-05 0.001968357 -0.00019542958 -0.0019885255 -453.26617 0 Loop time of 1.33442 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 = -453.262380466 -453.266169665 -453.266169665 Force two-norm initial, final = 1.24038 3.0358e-06 Force max component initial, final = 1.04305 2.11292e-06 Final line search alpha, max atom move = 1 2.11292e-06 Iterations, force evaluations = 768 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95205 | 0.95205 | 0.95205 | 0.0 | 71.35 Neigh | 0.19371 | 0.19371 | 0.19371 | 0.0 | 14.52 Comm | 0.058331 | 0.058331 | 0.058331 | 0.0 | 4.37 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.05 Other | | 0.1295 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 302 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887748 -453.29309 -453.29309 -250.24244 -292.88616 -102.6861 -355.15507 -453.29309 0 1887800 -453.29369 -453.29369 -63.318862 -76.316738 -79.117778 -34.52207 -453.29369 0 1887900 -453.29374 -453.29374 -2.8087259 -1.8456072 -0.33268259 -6.2478878 -453.29374 0 1888000 -453.29374 -453.29374 -2.2515934 -3.1431634 -0.29821129 -3.3134055 -453.29374 0 1888100 -453.29374 -453.29374 0.059813295 0.037131045 0.039318294 0.10299055 -453.29374 0 1888200 -453.29374 -453.29374 0.037252778 0.057075102 0.042015487 0.012667746 -453.29374 0 1888300 -453.29374 -453.29374 0.04528946 0.043201702 0.029614755 0.063051923 -453.29374 0 1888362 -453.29374 -453.29374 0.0060543979 0.0034712156 0.0058300744 0.0088619038 -453.29374 0 Loop time of 1.04152 on 1 procs for 614 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 = -453.293091088 -453.29373907 -453.29373907 Force two-norm initial, final = 0.509511 1.35441e-05 Force max component initial, final = 0.377211 9.41231e-06 Final line search alpha, max atom move = 1 9.41231e-06 Iterations, force evaluations = 614 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74543 | 0.74543 | 0.74543 | 0.0 | 71.57 Neigh | 0.12162 | 0.12162 | 0.12162 | 0.0 | 11.68 Comm | 0.048167 | 0.048167 | 0.048167 | 0.0 | 4.62 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.06 Other | | 0.1256 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 180 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888362 -453.29638 -453.29638 -90.847744 -211.97128 40.983159 -101.55511 -453.29638 0 1888400 -453.29644 -453.29644 -3.2870763 -0.67242986 2.1004599 -11.289259 -453.29644 0 1888500 -453.29644 -453.29644 2.7070259 2.049974 2.200606 3.8704976 -453.29644 0 1888600 -453.29644 -453.29644 0.17006733 0.13471277 0.080182017 0.2953072 -453.29644 0 1888700 -453.29644 -453.29644 0.12281754 0.23393229 0.11439108 0.020129264 -453.29644 0 1888800 -453.29644 -453.29644 -0.0093664619 -0.022075901 0.0014211096 -0.0074445939 -453.29644 0 1888900 -453.29644 -453.29644 -0.012005905 -0.0096592936 -0.019804471 -0.0065539519 -453.29644 0 1889000 -453.29644 -453.29644 -0.028111711 -0.020825242 -0.010200265 -0.053309628 -453.29644 0 1889100 -453.29644 -453.29644 -0.0020580273 0.0047278825 -0.0024415481 -0.0084604161 -453.29644 0 1889200 -453.29644 -453.29644 -0.0034471607 -0.0031586933 -0.0064503194 -0.00073246945 -453.29644 0 1889300 -453.29644 -453.29644 -0.00030807214 0.00051877507 -0.0010854105 -0.00035758102 -453.29644 0 1889400 -453.29644 -453.29644 -0.00052246176 -0.00036268943 -0.00064983258 -0.00055486328 -453.29644 0 1889500 -453.29644 -453.29644 7.9259499e-07 1.1891736e-06 3.267204e-07 8.6189095e-07 -453.29644 0 1889600 -453.29644 -453.29644 -1.1467969e-08 -1.1875321e-08 -6.4836772e-09 -1.6044909e-08 -453.29644 0 1889679 -453.29644 -453.29644 2.8170909e-08 6.0089641e-08 2.4164318e-08 2.5876946e-10 -453.29644 0 Loop time of 1.98129 on 1 procs for 1317 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 = -453.296383607 -453.296442434 -453.296442434 Force two-norm initial, final = 0.254307 6.99091e-11 Force max component initial, final = 0.225108 6.382e-11 Final line search alpha, max atom move = 1 6.382e-11 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7151 | 1.7151 | 1.7151 | 0.0 | 86.56 Neigh | 0.052791 | 0.052791 | 0.052791 | 0.0 | 2.66 Comm | 0.049035 | 0.049035 | 0.049035 | 0.0 | 2.47 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.06 Other | | 0.1629 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 74 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 : 1889679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889679 -453.27435 -453.27435 206.01918 -122.126 215.94612 524.23741 -453.27435 0 1889700 -453.27489 -453.27489 -42.474596 -34.555876 -33.40833 -59.459581 -453.27489 0 1889800 -453.27506 -453.27506 17.409919 12.415905 -7.7572353 47.571088 -453.27506 0 1889900 -453.27509 -453.27509 1.7551429 -0.95643764 -0.97761133 7.1994778 -453.27509 0 1890000 -453.2751 -453.2751 -4.048051 -6.1395907 -6.3123672 0.30780493 -453.2751 0 1890100 -453.2751 -453.2751 -3.0944093 -3.8636685 -3.9688708 -1.4506888 -453.2751 0 1890200 -453.2751 -453.2751 0.48115725 0.76613031 0.5974219 0.079919526 -453.2751 0 1890300 -453.2751 -453.2751 -0.043003096 -0.31854739 -0.42908605 0.61862416 -453.2751 0 1890400 -453.2751 -453.2751 2.5968644 2.3967069 2.7866177 2.6072686 -453.2751 0 1890500 -453.2751 -453.2751 0.10986066 0.42341778 -0.027896258 -0.065939548 -453.2751 0 1890600 -453.2751 -453.2751 0.82936204 0.93356279 0.6803961 0.87412724 -453.2751 0 1890700 -453.2751 -453.2751 0.031243153 -0.07185833 0.10929498 0.056292805 -453.2751 0 1890800 -453.2751 -453.2751 -0.0023024948 -0.00081062918 -0.010906191 0.0048093359 -453.2751 0 1890859 -453.2751 -453.2751 4.4493293e-05 3.2462943e-05 0.00012129463 -2.0277693e-05 -453.2751 0 Loop time of 1.93829 on 1 procs for 1180 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 = -453.274347409 -453.275104301 -453.275104301 Force two-norm initial, final = 0.621563 4.06108e-07 Force max component initial, final = 0.556701 1.28807e-07 Final line search alpha, max atom move = 1 1.28807e-07 Iterations, force evaluations = 1180 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4487 | 1.4487 | 1.4487 | 0.0 | 74.74 Neigh | 0.21649 | 0.21649 | 0.21649 | 0.0 | 11.17 Comm | 0.035089 | 0.035089 | 0.035089 | 0.0 | 1.81 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.06 Other | | 0.2366 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 292 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890859 -453.2347 -453.2347 -145.56267 -191.00258 6.083914 -251.76936 -453.2347 0 1890900 -453.23516 -453.23516 2.2617222 0.46564234 -6.7231399 13.042664 -453.23516 0 1891000 -453.23528 -453.23528 -34.531223 -43.570404 -31.840032 -28.183235 -453.23528 0 1891100 -453.23531 -453.23531 6.61656 6.1160455 8.7215011 5.0121333 -453.23531 0 1891200 -453.23532 -453.23532 11.595159 8.0596127 6.4009846 20.32488 -453.23532 0 1891300 -453.23532 -453.23532 -0.027056155 0.99203364 -0.5802075 -0.4929946 -453.23532 0 1891400 -453.23532 -453.23532 -0.07691977 -0.013804151 1.9074723e-05 -0.21697423 -453.23532 0 1891500 -453.23532 -453.23532 0.17602456 0.01095723 0.33289179 0.18422464 -453.23532 0 1891600 -453.23532 -453.23532 -0.0017330228 5.6627934e-05 -0.0024562227 -0.0027994737 -453.23532 0 1891700 -453.23532 -453.23532 -1.2260773e-05 -6.3315334e-06 3.3442802e-07 -3.0785213e-05 -453.23532 0 1891768 -453.23532 -453.23532 -2.0542108e-06 -3.5484553e-06 -1.0164714e-06 -1.5977057e-06 -453.23532 0 Loop time of 1.56504 on 1 procs for 909 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 = -453.234703559 -453.235319777 -453.235319777 Force two-norm initial, final = 0.343027 5.09528e-09 Force max component initial, final = 0.267387 3.76851e-09 Final line search alpha, max atom move = 1 3.76851e-09 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2109 | 1.2109 | 1.2109 | 0.0 | 77.37 Neigh | 0.19923 | 0.19923 | 0.19923 | 0.0 | 12.73 Comm | 0.029069 | 0.029069 | 0.029069 | 0.0 | 1.86 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.06 Other | | 0.1248 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 263 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891768 -453.18666 -453.18666 -48.96357 -117.21082 39.300678 -68.980574 -453.18666 0 1891800 -453.18703 -453.18703 -1.0341517 4.9425459 6.0269528 -14.071954 -453.18703 0 1891900 -453.18703 -453.18703 -3.9799777 -7.2724626 -3.7774906 -0.88997995 -453.18703 0 1892000 -453.18703 -453.18703 -1.1230027 -1.460182 -1.5425086 -0.36631754 -453.18703 0 1892100 -453.18704 -453.18704 -2.2348412 -2.83957 -0.82849648 -3.0364572 -453.18704 0 1892200 -453.18704 -453.18704 3.5688104e-05 0.12367985 -0.062295174 -0.061277608 -453.18704 0 1892300 -453.18704 -453.18704 0.0058282582 0.0075567863 0.0064566821 0.0034713061 -453.18704 0 1892314 -453.18704 -453.18704 0.0016423675 -0.0017548457 0.00088964026 0.0057923079 -453.18704 0 Loop time of 0.899991 on 1 procs for 546 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 = -453.186664833 -453.187036323 -453.187036323 Force two-norm initial, final = 0.176296 9.04819e-06 Force max component initial, final = 0.124471 6.15115e-06 Final line search alpha, max atom move = 1 6.15115e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70099 | 0.70099 | 0.70099 | 0.0 | 77.89 Neigh | 0.069519 | 0.069519 | 0.069519 | 0.0 | 7.72 Comm | 0.043924 | 0.043924 | 0.043924 | 0.0 | 4.88 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.012762 | 0.012762 | 0.012762 | 0.0 | 1.42 Other | | 0.07268 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3830 ave 3830 max 3830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892314 -453.23511 -453.23511 -31.589093 -62.734695 13.971308 -46.003893 -453.23511 0 1892400 -453.23563 -453.23563 -0.7828641 -1.3955165 -1.5502281 0.59715224 -453.23563 0 1892500 -453.23563 -453.23563 0.91095562 2.0230364 -5.37083 6.0806605 -453.23563 0 1892600 -453.23564 -453.23564 -0.119064 0.31036078 0.55389032 -1.2214431 -453.23564 0 1892700 -453.23564 -453.23564 -0.025942716 0.090594647 -0.1140577 -0.054365094 -453.23564 0 1892800 -453.23564 -453.23564 0.012039766 0.015209185 0.0030618482 0.017848266 -453.23564 0 1892900 -453.23564 -453.23564 0.0010886597 -0.0024731492 0.0050489846 0.00069014379 -453.23564 0 1893000 -453.23564 -453.23564 0.00051591562 0.00077748257 0.00022364052 0.00054662377 -453.23564 0 1893100 -453.23564 -453.23564 -4.067232e-07 -4.6879155e-06 -4.7220967e-06 8.1898427e-06 -453.23564 0 1893200 -453.23564 -453.23564 -2.3655856e-07 -3.0808006e-07 -1.5477419e-07 -2.4682143e-07 -453.23564 0 1893300 -453.23564 -453.23564 -9.2745889e-09 -1.4782162e-08 -2.7902659e-09 -1.0251338e-08 -453.23564 0 1893307 -453.23564 -453.23564 7.6920643e-09 9.8463831e-09 3.4360724e-09 9.7937374e-09 -453.23564 0 Loop time of 1.45664 on 1 procs for 993 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 = -453.235105495 -453.235636224 -453.235636224 Force two-norm initial, final = 0.133368 1.56147e-11 Force max component initial, final = 0.0666195 1.0456e-11 Final line search alpha, max atom move = 1 1.0456e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1959 | 1.1959 | 1.1959 | 0.0 | 82.10 Neigh | 0.11024 | 0.11024 | 0.11024 | 0.0 | 7.57 Comm | 0.026946 | 0.026946 | 0.026946 | 0.0 | 1.85 Output | 0.015562 | 0.015562 | 0.015562 | 0.0 | 1.07 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.07 Other | | 0.1071 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 144 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893307 -453.18572 -453.18572 29.991607 -53.923321 79.428796 64.469348 -453.18572 0 1893400 -453.18624 -453.18624 -0.64430376 -3.3238438 -4.1011032 5.4920357 -453.18624 0 1893500 -453.18624 -453.18624 0.33928949 0.2495789 0.6947472 0.073542373 -453.18624 0 1893600 -453.18624 -453.18624 0.096758427 0.041959932 0.32222255 -0.073907203 -453.18624 0 1893700 -453.18624 -453.18624 0.056551094 0.064610952 0.012266148 0.092776181 -453.18624 0 1893800 -453.18624 -453.18624 -0.026781354 -0.064728504 -0.010056605 -0.0055589523 -453.18624 0 1893900 -453.18624 -453.18624 -0.045926269 -0.039010443 -0.044181599 -0.054586764 -453.18624 0 1894000 -453.18624 -453.18624 -0.032774078 -0.0027524795 -0.04523989 -0.050329866 -453.18624 0 1894005 -453.18624 -453.18624 0.019283312 -0.0057751409 0.028362248 0.03526283 -453.18624 0 Loop time of 0.975093 on 1 procs for 698 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 = -453.185715486 -453.186240661 -453.186240661 Force two-norm initial, final = 0.162618 5.63594e-05 Force max component initial, final = 0.0843441 3.74441e-05 Final line search alpha, max atom move = 1 3.74441e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80393 | 0.80393 | 0.80393 | 0.0 | 82.45 Neigh | 0.070041 | 0.070041 | 0.070041 | 0.0 | 7.18 Comm | 0.03034 | 0.03034 | 0.03034 | 0.0 | 3.11 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.07 Other | | 0.06997 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894005 -453.1343 -453.1343 138.8632 30.16802 115.49623 270.92535 -453.1343 0 1894100 -453.13519 -453.13519 -1.0889799 -1.701791 -20.085817 18.520668 -453.13519 0 1894200 -453.1352 -453.1352 -4.1146473 7.685526 1.4866829 -21.516151 -453.1352 0 1894300 -453.1352 -453.1352 12.459697 12.722364 13.741957 10.914768 -453.1352 0 1894400 -453.13521 -453.13521 -0.75703536 -1.0775656 -0.25637623 -0.93716428 -453.13521 0 1894500 -453.13521 -453.13521 -0.056213853 0.45043825 -0.38854054 -0.23053927 -453.13521 0 1894600 -453.13521 -453.13521 0.017562359 -0.035110458 0.043258637 0.044538898 -453.13521 0 1894700 -453.13521 -453.13521 0.025433686 0.017991805 0.030555899 0.027753355 -453.13521 0 1894800 -453.13521 -453.13521 1.8655096e-05 -4.906723e-05 -0.00029225372 0.00039728624 -453.13521 0 1894900 -453.13521 -453.13521 8.085678e-06 8.1471923e-06 7.0588868e-06 9.050955e-06 -453.13521 0 1895000 -453.13521 -453.13521 -2.2303662e-08 1.7633875e-07 1.1484085e-07 -3.5809058e-07 -453.13521 0 1895055 -453.13521 -453.13521 5.9038528e-09 -4.3676524e-10 8.2741731e-09 9.8741505e-09 -453.13521 0 Loop time of 1.56447 on 1 procs for 1050 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 = -453.134304359 -453.135206905 -453.135206905 Force two-norm initial, final = 0.339118 1.45375e-11 Force max component initial, final = 0.287699 1.04847e-11 Final line search alpha, max atom move = 1 1.04847e-11 Iterations, force evaluations = 1050 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2238 | 1.2238 | 1.2238 | 0.0 | 78.23 Neigh | 0.13723 | 0.13723 | 0.13723 | 0.0 | 8.77 Comm | 0.04791 | 0.04791 | 0.04791 | 0.0 | 3.06 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.07 Other | | 0.1543 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 244 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895055 -453.086 -453.086 248.64895 218.08 139.55752 388.30933 -453.086 0 1895100 -453.08713 -453.08713 -26.974597 -65.780394 -85.271527 70.128132 -453.08713 0 1895200 -453.08721 -453.08721 -2.6314891 -1.6333396 -1.6647116 -4.5964159 -453.08721 0 1895300 -453.08722 -453.08722 -0.64929253 -1.2711926 0.22982673 -0.90651175 -453.08722 0 1895400 -453.08722 -453.08722 0.072702628 0.037124835 0.087146224 0.093836825 -453.08722 0 1895500 -453.08722 -453.08722 0.062457843 0.029885463 0.036980409 0.12050766 -453.08722 0 1895600 -453.08722 -453.08722 0.096279488 0.010226544 0.091023628 0.18758829 -453.08722 0 1895700 -453.08722 -453.08722 0.013584529 0.016547694 0.018568027 0.0056378665 -453.08722 0 1895800 -453.08722 -453.08722 -0.00085679211 -0.013871078 0.017054387 -0.0057536844 -453.08722 0 1895900 -453.08722 -453.08722 -5.6479126e-06 -2.6266695e-05 8.5490846e-05 -7.6167889e-05 -453.08722 0 1896000 -453.08722 -453.08722 -2.7374052e-07 -1.6643019e-06 -1.4546076e-06 2.297688e-06 -453.08722 0 1896100 -453.08722 -453.08722 -7.1354103e-08 -3.4696345e-08 -1.0813948e-07 -7.1226487e-08 -453.08722 0 1896200 -453.08722 -453.08722 1.4008574e-08 1.8555881e-08 1.6706736e-08 6.7631036e-09 -453.08722 0 1896271 -453.08722 -453.08722 4.9099613e-09 5.0551112e-09 4.4664698e-09 5.2083028e-09 -453.08722 0 Loop time of 1.5758 on 1 procs for 1216 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 = -453.086000037 -453.08722341 -453.08722341 Force two-norm initial, final = 0.514993 1.008e-11 Force max component initial, final = 0.412387 5.53107e-12 Final line search alpha, max atom move = 1 5.53107e-12 Iterations, force evaluations = 1216 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2452 | 1.2452 | 1.2452 | 0.0 | 79.02 Neigh | 0.14837 | 0.14837 | 0.14837 | 0.0 | 9.42 Comm | 0.044786 | 0.044786 | 0.044786 | 0.0 | 2.84 Output | 0.015883 | 0.015883 | 0.015883 | 0.0 | 1.01 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.07 Other | | 0.1205 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 158 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896271 -453.05142 -453.05142 348.47964 448.77264 154.03199 442.63427 -453.05142 0 1896300 -453.05258 -453.05258 22.558331 33.97227 38.914634 -5.21191 -453.05258 0 1896400 -453.05275 -453.05275 -15.982955 -21.96425 -4.1617506 -21.822863 -453.05275 0 1896500 -453.05276 -453.05276 0.64791859 0.077545533 0.17190889 1.6943013 -453.05276 0 1896600 -453.05276 -453.05276 -0.13214487 -0.075661184 -0.024455847 -0.29631757 -453.05276 0 1896700 -453.05276 -453.05276 -0.36550973 -0.68643269 -0.21543903 -0.19465746 -453.05276 0 1896800 -453.05276 -453.05276 -0.10055632 -0.098781314 -0.04957747 -0.15331018 -453.05276 0 1896835 -453.05276 -453.05276 0.021521295 0.015319465 0.033184763 0.016059656 -453.05276 0 Loop time of 0.684787 on 1 procs for 564 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 = -453.051420471 -453.052760043 -453.052760043 Force two-norm initial, final = 0.703552 4.49398e-05 Force max component initial, final = 0.476669 3.52605e-05 Final line search alpha, max atom move = 1 3.52605e-05 Iterations, force evaluations = 564 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4635 | 0.4635 | 0.4635 | 0.0 | 67.68 Neigh | 0.12578 | 0.12578 | 0.12578 | 0.0 | 18.37 Comm | 0.020312 | 0.020312 | 0.020312 | 0.0 | 2.97 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.09 Other | | 0.0745 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 211 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896835 -453.02268 -453.02268 169.93079 145.50657 62.527351 301.75844 -453.02268 0 1896900 -453.0232 -453.0232 -34.880006 -10.94959 -45.070992 -48.619435 -453.0232 0 1897000 -453.02322 -453.02322 -2.3974017 -5.2578455 -1.4295492 -0.50481041 -453.02322 0 1897100 -453.02322 -453.02322 0.40958412 0.45890643 0.18403259 0.58581334 -453.02322 0 1897200 -453.02322 -453.02322 0.018200039 0.010283087 0.02388411 0.020432919 -453.02322 0 1897300 -453.02322 -453.02322 0.006654506 0.0061859901 0.0057660912 0.0080114367 -453.02322 0 1897400 -453.02322 -453.02322 -0.0006062735 -0.0011277325 -0.00074270306 5.161511e-05 -453.02322 0 1897411 -453.02322 -453.02322 5.4429549e-05 9.5050004e-05 7.6516992e-05 -8.2783501e-06 -453.02322 0 Loop time of 1.00909 on 1 procs for 576 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 = -453.02268305 -453.023224752 -453.023224752 Force two-norm initial, final = 0.372568 1.54795e-07 Force max component initial, final = 0.320576 1.00982e-07 Final line search alpha, max atom move = 1 1.00982e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76052 | 0.76052 | 0.76052 | 0.0 | 75.37 Neigh | 0.10001 | 0.10001 | 0.10001 | 0.0 | 9.91 Comm | 0.03425 | 0.03425 | 0.03425 | 0.0 | 3.39 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.05 Other | | 0.1136 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 168 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897411 -453.00332 -453.00332 382.12191 710.90153 59.941847 375.52235 -453.00332 0 1897500 -453.00412 -453.00412 -36.643965 -20.304584 -16.246634 -73.380677 -453.00412 0 1897600 -453.00414 -453.00414 1.5037698 0.67525683 -1.2143767 5.0504293 -453.00414 0 1897700 -453.00415 -453.00415 12.471658 4.1107918 3.2683533 30.03583 -453.00415 0 1897800 -453.00415 -453.00415 0.57729603 1.7475487 1.6126041 -1.6282647 -453.00415 0 1897900 -453.00415 -453.00415 -0.23466862 -0.056055882 -0.27586458 -0.37208539 -453.00415 0 1898000 -453.00415 -453.00415 -0.025883848 0.034809125 -0.084891758 -0.027568912 -453.00415 0 1898100 -453.00415 -453.00415 -0.012683341 -0.00022875118 -0.02946843 -0.0083528425 -453.00415 0 1898200 -453.00415 -453.00415 0.00051166817 0.0010601703 0.00040988606 6.4948128e-05 -453.00415 0 1898300 -453.00415 -453.00415 3.1528487e-06 9.3326396e-06 1.8527107e-05 -1.8401201e-05 -453.00415 0 1898400 -453.00415 -453.00415 7.2960672e-06 1.1522413e-05 8.3022041e-06 2.0635842e-06 -453.00415 0 1898422 -453.00415 -453.00415 9.4049842e-08 3.3164107e-07 3.8569481e-09 -5.3348493e-08 -453.00415 0 Loop time of 1.30332 on 1 procs for 1011 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 = -453.003321967 -453.004149275 -453.004149275 Force two-norm initial, final = 0.862872 1.78929e-09 Force max component initial, final = 0.755304 4.15088e-10 Final line search alpha, max atom move = 1 4.15088e-10 Iterations, force evaluations = 1011 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92898 | 0.92898 | 0.92898 | 0.0 | 71.28 Neigh | 0.21325 | 0.21325 | 0.21325 | 0.0 | 16.36 Comm | 0.050565 | 0.050565 | 0.050565 | 0.0 | 3.88 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.08 Other | | 0.1093 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 350 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898422 -452.99214 -452.99214 17.443231 -40.712435 -8.6893264 101.73145 -452.99214 0 1898500 -452.99217 -452.99217 -8.0185973 -7.7730504 -9.0790811 -7.2036606 -452.99217 0 1898600 -452.99217 -452.99217 2.9228693 2.9842956 3.3640536 2.4202587 -452.99217 0 1898700 -452.99217 -452.99217 -0.034122357 -0.025714901 -0.0082049888 -0.068447182 -452.99217 0 1898768 -452.99217 -452.99217 -0.10244268 -0.17016765 -0.013216841 -0.12394355 -452.99217 0 Loop time of 0.598582 on 1 procs for 346 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 = -452.992139603 -452.992171619 -452.992171619 Force two-norm initial, final = 0.117664 0.000226048 Force max component initial, final = 0.108104 0.000180838 Final line search alpha, max atom move = 1 0.000180838 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45841 | 0.45841 | 0.45841 | 0.0 | 76.58 Neigh | 0.10297 | 0.10297 | 0.10297 | 0.0 | 17.20 Comm | 0.010354 | 0.010354 | 0.010354 | 0.0 | 1.73 Output | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.01 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.05 Other | | 0.02647 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 80 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 : 1898768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898768 -452.98116 -452.98116 -177.46734 -411.115 -60.854513 -60.432512 -452.98116 0 1898800 -452.98133 -452.98133 -0.062047168 2.3975709 -0.14958219 -2.4341302 -452.98133 0 1898900 -452.98134 -452.98134 -3.8942341 -6.9380574 -1.9968543 -2.7477906 -452.98134 0 1899000 -452.98134 -452.98134 -0.71398713 -1.1790585 -0.62904315 -0.33385972 -452.98134 0 1899100 -452.98134 -452.98134 -0.14887979 0.060910712 -0.19035681 -0.31719328 -452.98134 0 1899197 -452.98134 -452.98134 -0.077227078 -0.1156055 -0.028957468 -0.087118265 -452.98134 0 Loop time of 0.352496 on 1 procs for 429 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 = -452.981159732 -452.98133867 -452.98133867 Force two-norm initial, final = 0.448953 0.000160532 Force max component initial, final = 0.436873 0.000122873 Final line search alpha, max atom move = 1 0.000122873 Iterations, force evaluations = 429 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28041 | 0.28041 | 0.28041 | 0.0 | 79.55 Neigh | 0.027671 | 0.027671 | 0.027671 | 0.0 | 7.85 Comm | 0.011487 | 0.011487 | 0.011487 | 0.0 | 3.26 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.11 Other | | 0.03245 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1899197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899197 -452.98335 -452.98335 -145.39911 -295.84172 -75.832211 -64.5234 -452.98335 0 1899200 -452.98338 -452.98338 85.854121 135.39167 56.640741 65.529947 -452.98338 0 1899300 -452.98359 -452.98359 5.5344406 7.4579694 7.9221369 1.2232154 -452.98359 0 1899400 -452.98359 -452.98359 -1.6175038 0.24831214 -2.0672929 -3.0335306 -452.98359 0 1899500 -452.98359 -452.98359 0.012212578 -0.0167474 0.011223231 0.042161904 -452.98359 0 1899600 -452.98359 -452.98359 0.0022759172 0.0024114851 -0.00098462803 0.0054008946 -452.98359 0 1899700 -452.98359 -452.98359 0.0013922619 0.0034012477 0.0002807545 0.00049478344 -452.98359 0 1899759 -452.98359 -452.98359 -0.00018025408 0.00037528247 -0.00048054908 -0.00043549562 -452.98359 0 Loop time of 0.632746 on 1 procs for 562 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 = -452.983352605 -452.983586657 -452.983586657 Force two-norm initial, final = 0.338306 1.60051e-06 Force max component initial, final = 0.314348 5.10532e-07 Final line search alpha, max atom move = 1 5.10532e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53615 | 0.53615 | 0.53615 | 0.0 | 84.73 Neigh | 0.025136 | 0.025136 | 0.025136 | 0.0 | 3.97 Comm | 0.029912 | 0.029912 | 0.029912 | 0.0 | 4.73 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.08 Other | | 0.04096 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 60 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 : 1899759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899759 -452.99003 -452.99003 -69.630645 -131.14825 -88.773186 11.029499 -452.99003 0 1899800 -452.99031 -452.99031 -6.4491764 -4.5431621 -4.6990954 -10.105272 -452.99031 0 1899900 -452.99032 -452.99032 4.4967306 3.636393 3.7395532 6.1142455 -452.99032 0 1900000 -452.99032 -452.99032 0.92598446 1.1141268 1.1269419 0.53688468 -452.99032 0 1900100 -452.99032 -452.99032 0.41343033 0.40126228 1.0561058 -0.21707708 -452.99032 0 1900200 -452.99032 -452.99032 -0.061482193 0.016378102 0.019239068 -0.22006375 -452.99032 0 1900284 -452.99032 -452.99032 -0.0030599378 -0.0014411461 -0.0062741413 -0.001464526 -452.99032 0 Loop time of 0.672356 on 1 procs for 525 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 = -452.990027042 -452.99032435 -452.99032435 Force two-norm initial, final = 0.185696 7.87097e-06 Force max component initial, final = 0.139341 6.66583e-06 Final line search alpha, max atom move = 1 6.66583e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56352 | 0.56352 | 0.56352 | 0.0 | 83.81 Neigh | 0.03629 | 0.03629 | 0.03629 | 0.0 | 5.40 Comm | 0.014748 | 0.014748 | 0.014748 | 0.0 | 2.19 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.07 Other | | 0.05719 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 92 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900284 -453.01031 -453.01031 -160.35633 -440.40626 -138.29595 97.633213 -453.01031 0 1900300 -453.01095 -453.01095 18.577639 10.034957 13.531365 32.166593 -453.01095 0 1900400 -453.01095 -453.01095 0.64767464 0.63614464 0.52614407 0.78073521 -453.01095 0 1900500 -453.01096 -453.01096 -1.6735856 1.7915605 -4.1868588 -2.6254584 -453.01096 0 1900600 -453.01096 -453.01096 0.87600023 2.3796558 -0.096390195 0.34473509 -453.01096 0 1900700 -453.01096 -453.01096 0.0097321191 0.054782112 -0.036712662 0.011126908 -453.01096 0 1900800 -453.01096 -453.01096 0.0023387699 0.0022891778 0.0026454288 0.0020817031 -453.01096 0 1900804 -453.01096 -453.01096 0.0042616484 0.0030855231 0.0057489577 0.0039504643 -453.01096 0 Loop time of 0.867641 on 1 procs for 520 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 = -453.010311244 -453.010956079 -453.010956079 Force two-norm initial, final = 0.514022 8.51044e-06 Force max component initial, final = 0.467898 6.10701e-06 Final line search alpha, max atom move = 1 6.10701e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72511 | 0.72511 | 0.72511 | 0.0 | 83.57 Neigh | 0.039281 | 0.039281 | 0.039281 | 0.0 | 4.53 Comm | 0.014543 | 0.014543 | 0.014543 | 0.0 | 1.68 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.06 Other | | 0.08804 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 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 : 1900804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900804 -453.04279 -453.04279 -7.3502587 -41.486555 -103.08641 122.52219 -453.04279 0 1900900 -453.04353 -453.04353 28.340917 -0.18486894 31.924623 53.282996 -453.04353 0 1901000 -453.04359 -453.04359 1.9551922 0.33400239 -0.054838609 5.5864129 -453.04359 0 1901100 -453.04362 -453.04362 13.934348 32.549277 10.015323 -0.76155758 -453.04362 0 1901200 -453.04365 -453.04365 -3.2156868 -9.5205463 -8.875975 8.7494608 -453.04365 0 1901300 -453.04366 -453.04366 0.0030366796 1.4620315 1.9034992 -3.3564206 -453.04366 0 1901400 -453.04366 -453.04366 2.0765965 2.4066512 1.5363314 2.2868069 -453.04366 0 1901500 -453.04366 -453.04366 1.3822868 0.7612879 2.3557155 1.029857 -453.04366 0 1901600 -453.04366 -453.04366 -0.00062310434 -0.0029105835 -0.0002548921 0.0012961626 -453.04366 0 1901674 -453.04366 -453.04366 -0.0019133085 -0.0043045398 0.00022852848 -0.0016639142 -453.04366 0 Loop time of 1.916 on 1 procs for 870 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 = -453.042787216 -453.043659155 -453.043659155 Force two-norm initial, final = 0.204919 5.41492e-06 Force max component initial, final = 0.130159 4.57347e-06 Final line search alpha, max atom move = 1 4.57347e-06 Iterations, force evaluations = 870 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4033 | 1.4033 | 1.4033 | 0.0 | 73.24 Neigh | 0.36321 | 0.36321 | 0.36321 | 0.0 | 18.96 Comm | 0.038224 | 0.038224 | 0.038224 | 0.0 | 2.00 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.05 Other | | 0.1101 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 456 Dangerous builds = 361 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901674 -453.07306 -453.07306 -83.275653 54.819498 -194.59894 -110.04752 -453.07306 0 1901700 -453.07374 -453.07374 -91.10653 -66.963911 -111.36935 -94.986327 -453.07374 0 1901800 -453.07395 -453.07395 1.8916829 -0.46824791 -9.3483731 15.49167 -453.07395 0 1901900 -453.074 -453.074 -49.970199 -54.017836 -39.139499 -56.753262 -453.074 0 1902000 -453.074 -453.074 -1.3476822 0.25889604 0.63890093 -4.9408435 -453.074 0 1902100 -453.07401 -453.07401 1.7846659 3.2561082 11.684486 -9.5865961 -453.07401 0 1902200 -453.07402 -453.07402 -9.3995444 -12.981641 -9.7027815 -5.5142102 -453.07402 0 1902300 -453.07403 -453.07403 -3.2025451 -3.8979972 -2.0061694 -3.7034686 -453.07403 0 1902400 -453.07403 -453.07403 10.799768 12.574072 13.014359 6.8108735 -453.07403 0 1902500 -453.07404 -453.07404 -7.0352185 -5.9046966 -7.1681506 -8.0328084 -453.07404 0 1902600 -453.07404 -453.07404 -0.40335269 -0.67707148 -0.92222315 0.38923656 -453.07404 0 1902700 -453.07404 -453.07404 0.0080258523 -1.440939 0.072003805 1.3930128 -453.07404 0 1902800 -453.07404 -453.07404 0.65825661 5.7376613 0.68899884 -4.4518903 -453.07404 0 1902900 -453.07404 -453.07404 0.20785738 1.0206911 -0.019512444 -0.37760655 -453.07404 0 1903000 -453.07404 -453.07404 -0.14529273 -0.18696913 -0.013591564 -0.2353175 -453.07404 0 1903100 -453.07404 -453.07404 0.0043161574 -0.0067927065 0.01861402 0.0011271587 -453.07404 0 1903200 -453.07404 -453.07404 0.016718204 0.00082052506 0.028642669 0.020691418 -453.07404 0 1903300 -453.07404 -453.07404 8.510665e-05 -0.00021640403 -1.4933396e-05 0.00048665738 -453.07404 0 1903356 -453.07404 -453.07404 1.6419943e-05 2.2672125e-05 2.1303115e-06 2.4457391e-05 -453.07404 0 Loop time of 2.67763 on 1 procs for 1682 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 = -453.073059232 -453.074040202 -453.074040202 Force two-norm initial, final = 0.264732 5.78203e-08 Force max component initial, final = 0.206743 2.59856e-08 Final line search alpha, max atom move = 1 2.59856e-08 Iterations, force evaluations = 1682 3380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0002 | 2.0002 | 2.0002 | 0.0 | 74.70 Neigh | 0.34839 | 0.34839 | 0.34839 | 0.0 | 13.01 Comm | 0.077174 | 0.077174 | 0.077174 | 0.0 | 2.88 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.01 Modify | 0.0017836 | 0.0017836 | 0.0017836 | 0.0 | 0.07 Other | | 0.2497 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 514 Dangerous builds = 372 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903356 -453.10278 -453.10278 -570.06836 -276.02456 -205.62372 -1228.5568 -453.10278 0 1903400 -453.10773 -453.10773 102.51429 107.02521 -30.148446 230.66611 -453.10773 0 1903500 -453.10864 -453.10864 22.841004 40.275903 32.604917 -4.3578091 -453.10864 0 1903600 -453.10877 -453.10877 34.632695 33.087475 38.914598 31.896013 -453.10877 0 1903700 -453.10881 -453.10881 5.7623955 9.3985997 5.5142493 2.3743374 -453.10881 0 1903800 -453.10882 -453.10882 0.2140042 0.18470491 -2.2363382 2.6936458 -453.10882 0 1903900 -453.10882 -453.10882 -0.10335421 -0.10553372 -0.16587821 -0.03865069 -453.10882 0 1904000 -453.10882 -453.10882 -0.30158917 -0.50649319 0.29804479 -0.69631912 -453.10882 0 1904100 -453.10882 -453.10882 0.0031893484 0.010432214 0.013970733 -0.014834902 -453.10882 0 1904200 -453.10882 -453.10882 0.0017742908 0.0019612356 0.0024971479 0.00086448904 -453.10882 0 1904300 -453.10882 -453.10882 0.00023210104 0.00037695004 0.00024296332 7.6389756e-05 -453.10882 0 1904312 -453.10882 -453.10882 0.0002220571 0.0010284925 0.00075076549 -0.0011130867 -453.10882 0 Loop time of 1.69479 on 1 procs for 956 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 = -453.102775245 -453.108818091 -453.108818091 Force two-norm initial, final = 1.36894 1.81406e-06 Force max component initial, final = 1.30507 1.18297e-06 Final line search alpha, max atom move = 1 1.18297e-06 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1491 | 1.1491 | 1.1491 | 0.0 | 67.80 Neigh | 0.33999 | 0.33999 | 0.33999 | 0.0 | 20.06 Comm | 0.061905 | 0.061905 | 0.061905 | 0.0 | 3.65 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.06 Other | | 0.1425 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 376 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904312 -453.14231 -453.14231 -157.87965 67.190153 -158.00133 -382.82776 -453.14231 0 1904400 -453.14304 -453.14304 3.1717374 -3.2845068 -0.10962109 12.90934 -453.14304 0 1904500 -453.14307 -453.14307 0.21918544 -0.1540466 -0.26354035 1.0751433 -453.14307 0 1904600 -453.14307 -453.14307 -0.21521729 3.1751436 1.9530462 -5.7738417 -453.14307 0 1904700 -453.14307 -453.14307 -0.016596201 -0.18951024 0.074978096 0.064743544 -453.14307 0 1904800 -453.14307 -453.14307 0.034316003 -0.011201146 0.097139231 0.017009924 -453.14307 0 1904900 -453.14307 -453.14307 -0.0078625262 -0.0097469811 -0.0064845673 -0.0073560302 -453.14307 0 1904963 -453.14307 -453.14307 0.00016495795 0.0013914319 -0.0011442475 0.00024768948 -453.14307 0 Loop time of 0.886903 on 1 procs for 651 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 = -453.142311728 -453.143074682 -453.143074682 Force two-norm initial, final = 0.455043 2.21894e-06 Force max component initial, final = 0.406512 1.47709e-06 Final line search alpha, max atom move = 1 1.47709e-06 Iterations, force evaluations = 651 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61679 | 0.61679 | 0.61679 | 0.0 | 69.54 Neigh | 0.16585 | 0.16585 | 0.16585 | 0.0 | 18.70 Comm | 0.025098 | 0.025098 | 0.025098 | 0.0 | 2.83 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.09 Other | | 0.07829 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 229 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904963 -453.16482 -453.16482 199.08194 306.26756 -64.244548 355.22281 -453.16482 0 1905000 -453.1653 -453.1653 -13.12064 -9.7231463 -44.740778 15.102005 -453.1653 0 1905100 -453.16533 -453.16533 -7.7411782 -3.8406607 -2.5517423 -16.831132 -453.16533 0 1905200 -453.16534 -453.16534 -3.9186478 -1.5839007 -0.7249617 -9.4470809 -453.16534 0 1905300 -453.16535 -453.16535 -5.7604258 -3.8610799 -4.6627008 -8.7574968 -453.16535 0 1905400 -453.16535 -453.16535 -0.13874109 0.24102452 0.27074261 -0.9279904 -453.16535 0 1905500 -453.16535 -453.16535 0.65907846 0.53120191 0.9501071 0.49592637 -453.16535 0 1905583 -453.16535 -453.16535 0.038941537 -0.011435421 0.09597733 0.032282703 -453.16535 0 Loop time of 1.32274 on 1 procs for 620 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 = -453.164819281 -453.165351371 -453.165351371 Force two-norm initial, final = 0.507207 0.000119661 Force max component initial, final = 0.377165 0.000101931 Final line search alpha, max atom move = 1 0.000101931 Iterations, force evaluations = 620 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92482 | 0.92482 | 0.92482 | 0.0 | 69.92 Neigh | 0.17175 | 0.17175 | 0.17175 | 0.0 | 12.98 Comm | 0.11135 | 0.11135 | 0.11135 | 0.0 | 8.42 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.05 Other | | 0.114 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 250 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905583 -453.17244 -453.17244 410.39539 464.88983 -14.867775 781.16412 -453.17244 0 1905600 -453.17354 -453.17354 33.253433 45.055532 3.5128096 51.191957 -453.17354 0 1905700 -453.17388 -453.17388 -1.6869772 11.401866 19.946556 -36.409353 -453.17388 0 1905800 -453.1739 -453.1739 8.7335814 9.3697435 7.738647 9.0923536 -453.1739 0 1905900 -453.17391 -453.17391 4.4898331 6.3312202 5.3401987 1.7980805 -453.17391 0 1906000 -453.17392 -453.17392 -9.9923441 -12.240355 -14.153519 -3.5831582 -453.17392 0 1906059 -453.17392 -453.17392 0.21316492 -0.10490772 1.1502866 -0.40588408 -453.17392 0 Loop time of 0.714418 on 1 procs for 476 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 = -453.172444159 -453.173916315 -453.173916315 Force two-norm initial, final = 0.970541 0.00163228 Force max component initial, final = 0.829459 0.00122197 Final line search alpha, max atom move = 1 0.00122197 Iterations, force evaluations = 476 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42947 | 0.42947 | 0.42947 | 0.0 | 60.11 Neigh | 0.17591 | 0.17591 | 0.17591 | 0.0 | 24.62 Comm | 0.021965 | 0.021965 | 0.021965 | 0.0 | 3.07 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.08 Other | | 0.0864 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 310 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906059 -453.16718 -453.16718 84.849431 263.27072 -33.232479 24.510052 -453.16718 0 1906100 -453.16817 -453.16817 -37.50337 -46.357833 -41.73965 -24.412628 -453.16817 0 1906200 -453.16846 -453.16846 -8.9093841 -4.4057149 0.4668207 -22.789258 -453.16846 0 1906300 -453.16851 -453.16851 24.115329 25.478537 25.752283 21.115167 -453.16851 0 1906400 -453.16863 -453.16863 -0.049338768 -1.7280056 -3.4551305 5.0351198 -453.16863 0 1906500 -453.16863 -453.16863 -10.428182 -9.1559687 -12.242122 -9.8864544 -453.16863 0 1906600 -453.16863 -453.16863 -7.292991 -9.3226901 -10.029306 -2.5269767 -453.16863 0 1906700 -453.16863 -453.16863 -0.71547847 0.23842708 -0.68673825 -1.6981243 -453.16863 0 1906800 -453.16863 -453.16863 -1.2054844 -0.9527115 -0.91943472 -1.7443069 -453.16863 0 1906900 -453.16864 -453.16864 -0.051560729 -0.011797921 -0.15165879 0.0087745222 -453.16864 0 1907000 -453.16864 -453.16864 -0.023713053 -0.033794789 -0.042077348 0.0047329781 -453.16864 0 1907100 -453.16864 -453.16864 -0.0069749907 -0.0033104016 -0.012350012 -0.0052645586 -453.16864 0 1907200 -453.16864 -453.16864 -0.0024198759 -0.0017421298 -0.0028034952 -0.0027140027 -453.16864 0 1907300 -453.16864 -453.16864 -0.00043054383 0.00073146464 -0.0028200568 0.00079696066 -453.16864 0 1907400 -453.16864 -453.16864 -0.00020922345 -0.00032049777 -9.4089221e-05 -0.00021308335 -453.16864 0 1907500 -453.16864 -453.16864 8.2847119e-05 8.5880188e-05 8.259691e-05 8.0064259e-05 -453.16864 0 1907600 -453.16864 -453.16864 8.7523049e-09 6.0375337e-07 -5.2819162e-07 -4.9304837e-08 -453.16864 0 1907700 -453.16864 -453.16864 4.3388747e-08 2.0809458e-08 4.9744853e-08 5.961193e-08 -453.16864 0 1907761 -453.16864 -453.16864 -9.2040765e-09 -1.3307511e-08 -5.8511104e-09 -8.4536083e-09 -453.16864 0 Loop time of 2.52513 on 1 procs for 1702 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 = -453.167175949 -453.16863534 -453.16863534 Force two-norm initial, final = 0.304725 3.05454e-11 Force max component initial, final = 0.279593 1.41303e-11 Final line search alpha, max atom move = 1 1.41303e-11 Iterations, force evaluations = 1702 3418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.895 | 1.895 | 1.895 | 0.0 | 75.05 Neigh | 0.32186 | 0.32186 | 0.32186 | 0.0 | 12.75 Comm | 0.089595 | 0.089595 | 0.089595 | 0.0 | 3.55 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.01 Modify | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.08 Other | | 0.2164 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 502 Dangerous builds = 380 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907761 -453.14237 -453.14237 55.326666 239.8592 79.410218 -153.28942 -453.14237 0 1907800 -453.14307 -453.14307 3.2627058 4.8349706 5.4713758 -0.51822907 -453.14307 0 1907900 -453.14314 -453.14314 6.2540798 6.97044 5.362522 6.4292774 -453.14314 0 1908000 -453.14315 -453.14315 -1.8598986 -3.909263 -4.8688696 3.1984369 -453.14315 0 1908100 -453.14316 -453.14316 0.29803703 0.69413856 1.2012667 -1.0012942 -453.14316 0 1908200 -453.14316 -453.14316 -3.426014 -4.8061088 -4.6449974 -0.82693568 -453.14316 0 1908300 -453.14316 -453.14316 -0.094452617 -0.059439186 -0.11545494 -0.10846373 -453.14316 0 1908400 -453.14316 -453.14316 -0.0013306467 3.9331629e-05 -0.0025535294 -0.0014777425 -453.14316 0 1908500 -453.14316 -453.14316 -0.00044952199 -0.00043081742 0.0012604923 -0.0021782409 -453.14316 0 1908587 -453.14316 -453.14316 0.00010383215 0.00062568522 -8.1362843e-05 -0.00023282593 -453.14316 0 Loop time of 1.42018 on 1 procs for 826 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 = -453.142365668 -453.143163197 -453.143163197 Force two-norm initial, final = 0.333932 8.25307e-07 Force max component initial, final = 0.254735 6.6438e-07 Final line search alpha, max atom move = 1 6.6438e-07 Iterations, force evaluations = 826 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1321 | 1.1321 | 1.1321 | 0.0 | 79.71 Neigh | 0.13947 | 0.13947 | 0.13947 | 0.0 | 9.82 Comm | 0.030213 | 0.030213 | 0.030213 | 0.0 | 2.13 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.07 Other | | 0.1173 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 246 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908587 -453.10135 -453.10135 393.12884 458.95813 319.77658 400.65181 -453.10135 0 1908600 -453.10302 -453.10302 20.393464 -15.429141 245.8595 -169.24997 -453.10302 0 1908700 -453.10325 -453.10325 1.9337411 0.052967681 -18.027429 23.775685 -453.10325 0 1908800 -453.10327 -453.10327 1.4890721 1.8739198 2.7590348 -0.16573839 -453.10327 0 1908900 -453.10327 -453.10327 -3.3092088 -2.9253445 -3.2632799 -3.7390021 -453.10327 0 1909000 -453.10327 -453.10327 -0.092751954 0.42040331 0.16308943 -0.8617486 -453.10327 0 1909100 -453.10327 -453.10327 1.4988462 2.0237112 -0.5730975 3.0459248 -453.10327 0 1909200 -453.10327 -453.10327 -0.51825944 -0.63182954 -0.42129947 -0.5016493 -453.10327 0 1909300 -453.10328 -453.10328 -0.44202828 -0.60970831 -0.033655875 -0.68272065 -453.10328 0 1909359 -453.10328 -453.10328 0.02350511 0.040135582 0.0087416935 0.021638054 -453.10328 0 Loop time of 1.02977 on 1 procs for 772 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 = -453.101351001 -453.103275205 -453.103275205 Force two-norm initial, final = 0.75714 6.98747e-05 Force max component initial, final = 0.487433 4.2631e-05 Final line search alpha, max atom move = 1 4.2631e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69156 | 0.69156 | 0.69156 | 0.0 | 67.16 Neigh | 0.2226 | 0.2226 | 0.2226 | 0.0 | 21.62 Comm | 0.038243 | 0.038243 | 0.038243 | 0.0 | 3.71 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.07 Other | | 0.07645 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 214 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909359 -453.04031 -453.04031 281.46466 123.74912 184.58599 536.05887 -453.04031 0 1909400 -453.0426 -453.0426 -30.69373 -31.024029 -95.004762 33.947601 -453.0426 0 1909500 -453.04271 -453.04271 28.222147 45.775335 51.988907 -13.097801 -453.04271 0 1909600 -453.04273 -453.04273 1.1920542 1.8245421 0.33779955 1.4138208 -453.04273 0 1909700 -453.04273 -453.04273 0.32978006 0.088413638 0.051005088 0.84992146 -453.04273 0 1909800 -453.04273 -453.04273 0.38304012 0.19946927 0.86240083 0.087250258 -453.04273 0 1909900 -453.04273 -453.04273 -3.7471241 -4.9373207 -1.8192688 -4.4847826 -453.04273 0 1910000 -453.04273 -453.04273 0.035384809 -0.038810125 0.036935024 0.10802953 -453.04273 0 1910100 -453.04273 -453.04273 -0.00048432556 -0.00167058 -0.0039550253 0.0041726286 -453.04273 0 1910160 -453.04273 -453.04273 -1.7563681e-05 -0.00028193051 0.00048162072 -0.00025238126 -453.04273 0 Loop time of 1.41725 on 1 procs for 801 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 = -453.040308508 -453.042733791 -453.042733791 Force two-norm initial, final = 0.649313 6.53593e-07 Force max component initial, final = 0.569415 5.11643e-07 Final line search alpha, max atom move = 1 5.11643e-07 Iterations, force evaluations = 801 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 70.86 Neigh | 0.20871 | 0.20871 | 0.20871 | 0.0 | 14.73 Comm | 0.066842 | 0.066842 | 0.066842 | 0.0 | 4.72 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.06 Other | | 0.1364 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 270 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1910160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910160 -452.96289 -452.96289 367.73233 91.5677 293.48119 718.1481 -452.96289 0 1910200 -452.96629 -452.96629 -2.5866062 -4.4673662 -27.597737 24.305284 -452.96629 0 1910300 -452.9665 -452.9665 96.946874 57.681552 114.71359 118.44548 -452.9665 0 1910400 -452.96651 -452.96651 -6.9252119 -6.0637044 -5.5702594 -9.1416719 -452.96651 0 1910500 -452.96652 -452.96652 -3.5055545 -3.901957 3.2521713 -9.8668778 -452.96652 0 1910600 -452.96653 -452.96653 1.3429981 3.6955381 -1.1895378 1.5229941 -452.96653 0 1910700 -452.96653 -452.96653 -2.6724092 -3.2990141 -1.8615592 -2.8566542 -452.96653 0 1910800 -452.96653 -452.96653 0.2006243 0.080357727 0.033105001 0.48841016 -452.96653 0 1910900 -452.96653 -452.96653 1.7637081 1.5225153 2.1499881 1.6186209 -452.96653 0 1911000 -452.96653 -452.96653 0.003718013 -0.13555186 0.0011867707 0.14551913 -452.96653 0 1911100 -452.96653 -452.96653 0.0037400645 0.0032082792 0.0045916921 0.0034202222 -452.96653 0 1911117 -452.96653 -452.96653 -0.00013965449 -0.00036448063 6.5681369e-05 -0.00012016422 -452.96653 0 Loop time of 1.44107 on 1 procs for 957 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 = -452.962887811 -452.966530673 -452.966530673 Force two-norm initial, final = 0.864019 6.58666e-07 Force max component initial, final = 0.762956 3.87414e-07 Final line search alpha, max atom move = 1 3.87414e-07 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0486 | 1.0486 | 1.0486 | 0.0 | 72.76 Neigh | 0.20025 | 0.20025 | 0.20025 | 0.0 | 13.90 Comm | 0.070283 | 0.070283 | 0.070283 | 0.0 | 4.88 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.08 Other | | 0.1207 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 383 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911117 -452.87869 -452.87869 492.3694 112.50033 490.26418 874.3437 -452.87869 0 1911200 -452.88355 -452.88355 -50.355636 -50.971423 -65.500792 -34.594692 -452.88355 0 1911300 -452.88374 -452.88374 -0.27368587 0.50987161 2.1891369 -3.5200661 -452.88374 0 1911400 -452.88374 -452.88374 2.0224129 1.7829111 1.7685339 2.5157937 -452.88374 0 1911500 -452.88375 -452.88375 -4.7393797 -5.5661341 -5.8986659 -2.7533392 -452.88375 0 1911600 -452.88375 -452.88375 -5.2531734 -4.9529227 -4.9616828 -5.8449146 -452.88375 0 1911700 -452.88375 -452.88375 0.085527437 0.068913625 0.05472379 0.1329449 -452.88375 0 1911800 -452.88375 -452.88375 0.023539835 0.021718463 0.020966841 0.0279342 -452.88375 0 1911900 -452.88375 -452.88375 -0.090671082 0.025802196 -0.22784996 -0.069965484 -452.88375 0 1912000 -452.88375 -452.88375 -0.010035898 0.00022984185 -0.021005988 -0.0093315481 -452.88375 0 1912100 -452.88375 -452.88375 -0.0017498804 -0.0041063255 -0.000212076 -0.00093123977 -452.88375 0 1912137 -452.88375 -452.88375 0.00053995668 0.00048720566 0.00061898681 0.00051367758 -452.88375 0 Loop time of 1.75728 on 1 procs for 1020 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 = -452.878692589 -452.883749779 -452.883749779 Force two-norm initial, final = 1.10575 1.44e-06 Force max component initial, final = 0.929104 6.57814e-07 Final line search alpha, max atom move = 1 6.57814e-07 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4274 | 1.4274 | 1.4274 | 0.0 | 81.23 Neigh | 0.14924 | 0.14924 | 0.14924 | 0.0 | 8.49 Comm | 0.036081 | 0.036081 | 0.036081 | 0.0 | 2.05 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.06 Other | | 0.1433 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 300 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912137 -452.7964 -452.7964 403.59662 177.61004 145.18734 887.99249 -452.7964 0 1912200 -452.80107 -452.80107 -35.171546 -17.901108 -61.645813 -25.967716 -452.80107 0 1912300 -452.80142 -452.80142 2.9979486 8.4421432 15.803315 -15.251612 -452.80142 0 1912400 -452.80146 -452.80146 8.2411493 15.820304 19.523693 -10.620549 -452.80146 0 1912500 -452.80146 -452.80146 8.7820159 9.5627527 10.606022 6.1772728 -452.80146 0 1912600 -452.80147 -452.80147 -0.27006195 0.068000544 0.10717014 -0.98535652 -452.80147 0 1912700 -452.80148 -452.80148 0.32326983 0.20014895 0.32442568 0.44523487 -452.80148 0 1912800 -452.80148 -452.80148 -0.12159996 -0.076579432 -0.087245386 -0.20097505 -452.80148 0 1912900 -452.80148 -452.80148 0.038054631 0.023365661 0.046457761 0.04434047 -452.80148 0 1913000 -452.80148 -452.80148 0.00055866724 -0.0013859258 0.0018066076 0.0012553199 -452.80148 0 1913028 -452.80148 -452.80148 0.0032739953 0.0051279977 0.0029577077 0.0017362804 -452.80148 0 Loop time of 1.45099 on 1 procs for 891 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 = -452.796403005 -452.801476978 -452.801476978 Force two-norm initial, final = 1.00649 1.06516e-05 Force max component initial, final = 0.943886 5.45362e-06 Final line search alpha, max atom move = 1 5.45362e-06 Iterations, force evaluations = 891 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.042 | 1.042 | 1.042 | 0.0 | 71.81 Neigh | 0.22125 | 0.22125 | 0.22125 | 0.0 | 15.25 Comm | 0.045059 | 0.045059 | 0.045059 | 0.0 | 3.11 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.06 Other | | 0.1416 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 358 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913028 -452.72693 -452.72693 657.65865 432.1269 372.60336 1168.2457 -452.72693 0 1913100 -452.73309 -452.73309 -2.4094359 12.206607 16.965888 -36.400803 -452.73309 0 1913200 -452.73338 -452.73338 -11.48576 -0.054908828 4.5618905 -38.96426 -452.73338 0 1913300 -452.73341 -452.73341 49.974212 44.791345 35.995067 69.136223 -452.73341 0 1913400 -452.73342 -452.73342 -2.808512 -0.32304662 -1.3724574 -6.7300322 -452.73342 0 1913500 -452.73343 -452.73343 -1.2699059 -1.2510146 -1.2523262 -1.3063768 -452.73343 0 1913600 -452.73343 -452.73343 -1.0434269 -2.0046085 -1.7203982 0.59472601 -452.73343 0 1913700 -452.73343 -452.73343 0.25189362 -0.15373435 0.50506583 0.40434939 -452.73343 0 1913800 -452.73343 -452.73343 0.0022142229 0.013956839 -0.056140927 0.048826757 -452.73343 0 1913900 -452.73343 -452.73343 0.0029656307 0.00096043917 0.005091499 0.002844954 -452.73343 0 1913908 -452.73343 -452.73343 0.0032920687 0.0075249011 0.0025332507 -0.00018194574 -452.73343 0 Loop time of 1.34612 on 1 procs for 880 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 = -452.726927652 -452.733428011 -452.733428011 Force two-norm initial, final = 1.41081 9.46414e-06 Force max component initial, final = 1.24219 8.00436e-06 Final line search alpha, max atom move = 1 8.00436e-06 Iterations, force evaluations = 880 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0053 | 1.0053 | 1.0053 | 0.0 | 74.68 Neigh | 0.17881 | 0.17881 | 0.17881 | 0.0 | 13.28 Comm | 0.050155 | 0.050155 | 0.050155 | 0.0 | 3.73 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.07 Other | | 0.1107 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 331 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913908 -452.66948 -452.66948 115.39918 -229.94385 -102.19173 678.33313 -452.66948 0 1914000 -452.67234 -452.67234 -14.03008 0.70267909 -5.5366556 -37.256263 -452.67234 0 1914100 -452.67243 -452.67243 -12.149335 -9.9973121 8.819506 -35.270198 -452.67243 0 1914200 -452.67245 -452.67245 0.5018264 2.3994766 3.0271243 -3.9211218 -452.67245 0 1914300 -452.67247 -452.67247 -0.9837716 -1.0474841 -1.0386198 -0.8652109 -452.67247 0 1914400 -452.67247 -452.67247 -1.1669462 -3.4214725 -3.3653713 3.2860052 -452.67247 0 1914500 -452.67247 -452.67247 -10.293773 -7.4699494 -3.7143207 -19.697048 -452.67247 0 1914600 -452.67247 -452.67247 2.9032552 2.4078403 2.3378347 3.9640907 -452.67247 0 1914700 -452.67247 -452.67247 2.1884518 0.96955929 1.0311961 4.5646001 -452.67247 0 1914800 -452.67248 -452.67248 0.045515238 0.040584591 0.048304303 0.047656819 -452.67248 0 1914900 -452.67248 -452.67248 -0.084003329 -0.039590826 -0.094151399 -0.11826776 -452.67248 0 1915000 -452.67248 -452.67248 -0.0011266205 0.00079388076 -0.0027991232 -0.0013746191 -452.67248 0 1915100 -452.67248 -452.67248 -1.0208115e-06 -3.1721059e-06 -8.9350083e-07 1.0031723e-06 -452.67248 0 1915113 -452.67248 -452.67248 9.0664596e-08 -6.4338715e-08 1.9377447e-07 1.4255804e-07 -452.67248 0 Loop time of 2.2407 on 1 procs for 1205 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 = -452.66948483 -452.672475745 -452.672475745 Force two-norm initial, final = 0.784967 3.08656e-10 Force max component initial, final = 0.721567 2.06179e-10 Final line search alpha, max atom move = 1 2.06179e-10 Iterations, force evaluations = 1205 2419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7184 | 1.7184 | 1.7184 | 0.0 | 76.69 Neigh | 0.24111 | 0.24111 | 0.24111 | 0.0 | 10.76 Comm | 0.082222 | 0.082222 | 0.082222 | 0.0 | 3.67 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.05 Other | | 0.1976 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 412 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915113 -452.62044 -452.62044 -54.089048 -114.70875 -205.45478 157.89639 -452.62044 0 1915200 -452.62102 -452.62102 -0.16210866 -1.6237058 -0.42715793 1.5645378 -452.62102 0 1915300 -452.62103 -452.62103 1.6851745 3.8930105 -5.1003717 6.2628846 -452.62103 0 1915400 -452.62103 -452.62103 0.0015131018 -0.37835973 -0.26624849 0.64914753 -452.62103 0 1915500 -452.62103 -452.62103 -0.11036708 -0.50353008 -0.69574467 0.86817351 -452.62103 0 1915600 -452.62104 -452.62104 -0.017902204 0.18600029 0.11446312 -0.35417002 -452.62104 0 1915700 -452.62104 -452.62104 0.0095331493 -0.0040165222 0.026688836 0.0059271338 -452.62104 0 1915800 -452.62104 -452.62104 0.0039678334 -0.0033571901 0.0047394815 0.010521209 -452.62104 0 1915900 -452.62104 -452.62104 -7.5307292e-07 -1.5117198e-05 1.2086913e-05 7.7106622e-07 -452.62104 0 1916000 -452.62104 -452.62104 3.9401765e-09 2.5017545e-08 1.1370225e-08 -2.4567241e-08 -452.62104 0 1916100 -452.62104 -452.62104 -4.3357194e-08 -5.0943615e-08 -3.9140479e-08 -3.9987488e-08 -452.62104 0 1916136 -452.62104 -452.62104 -3.4310883e-09 -5.4017566e-09 -3.5675627e-09 -1.3239456e-09 -452.62104 0 Loop time of 1.87955 on 1 procs for 1023 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 = -452.620443329 -452.621037031 -452.621037031 Force two-norm initial, final = 0.318113 9.02946e-12 Force max component initial, final = 0.218586 5.74711e-12 Final line search alpha, max atom move = 1 5.74711e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4198 | 1.4198 | 1.4198 | 0.0 | 75.54 Neigh | 0.17784 | 0.17784 | 0.17784 | 0.0 | 9.46 Comm | 0.064186 | 0.064186 | 0.064186 | 0.0 | 3.41 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.06 Other | | 0.2164 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 189 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916136 -452.57761 -452.57761 112.60832 -13.979204 -19.801621 371.60578 -452.57761 0 1916200 -452.57835 -452.57835 -15.859317 1.4819438 -16.766911 -32.292983 -452.57835 0 1916300 -452.57837 -452.57837 1.1775064 -0.011576403 0.0145163 3.5295794 -452.57837 0 1916400 -452.57838 -452.57838 -0.5268364 -0.45865082 -1.5642005 0.44234216 -452.57838 0 1916500 -452.57838 -452.57838 0.34393683 0.68409798 -0.22620159 0.57391409 -452.57838 0 1916600 -452.57838 -452.57838 -0.035222798 0.042500814 -0.060916647 -0.087252561 -452.57838 0 1916673 -452.57838 -452.57838 0.019719952 0.026972883 0.028338192 0.0038487794 -452.57838 0 Loop time of 0.816291 on 1 procs for 537 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 = -452.577613969 -452.578381582 -452.578381582 Force two-norm initial, final = 0.410672 4.44263e-05 Force max component initial, final = 0.395353 3.01535e-05 Final line search alpha, max atom move = 1 3.01535e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5923 | 0.5923 | 0.5923 | 0.0 | 72.56 Neigh | 0.10957 | 0.10957 | 0.10957 | 0.0 | 13.42 Comm | 0.048131 | 0.048131 | 0.048131 | 0.0 | 5.90 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.08 Other | | 0.06557 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 186 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916673 -452.54376 -452.54376 119.27123 42.102121 15.514752 300.19682 -452.54376 0 1916700 -452.54419 -452.54419 -67.148992 -70.206073 -71.530368 -59.710535 -452.54419 0 1916800 -452.54424 -452.54424 -0.2185376 -0.64523111 -1.5074159 1.4970342 -452.54424 0 1916900 -452.54425 -452.54425 -1.0442667 0.93712725 -1.2290744 -2.8408529 -452.54425 0 1917000 -452.54425 -452.54425 -0.14703063 -0.05887878 -0.18336165 -0.19885146 -452.54425 0 1917100 -452.54425 -452.54425 -0.035072844 0.067369134 -0.048921724 -0.12366594 -452.54425 0 1917200 -452.54425 -452.54425 -0.015445007 -0.025503467 -0.0023430062 -0.018488548 -452.54425 0 1917297 -452.54425 -452.54425 -0.0048210941 -0.004313786 -0.0054437797 -0.0047057165 -452.54425 0 Loop time of 0.679669 on 1 procs for 624 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 = -452.543758095 -452.544246816 -452.544246816 Force two-norm initial, final = 0.334338 9.00601e-06 Force max component initial, final = 0.319406 5.79285e-06 Final line search alpha, max atom move = 1 5.79285e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48724 | 0.48724 | 0.48724 | 0.0 | 71.69 Neigh | 0.073049 | 0.073049 | 0.073049 | 0.0 | 10.75 Comm | 0.032508 | 0.032508 | 0.032508 | 0.0 | 4.78 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.10 Other | | 0.08607 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 126 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917297 -452.52018 -452.52018 182.63667 266.75904 18.418702 262.73227 -452.52018 0 1917300 -452.52021 -452.52021 29.786141 34.111569 49.48165 5.7652049 -452.52021 0 1917400 -452.52058 -452.52058 3.6184728 6.4487544 6.8219996 -2.4153357 -452.52058 0 1917500 -452.52058 -452.52058 0.56831504 0.10531639 0.39589427 1.2037345 -452.52058 0 1917600 -452.52058 -452.52058 -0.094776685 -0.40048154 0.024635391 0.091516098 -452.52058 0 1917700 -452.52058 -452.52058 0.013406385 -0.015332603 0.0058815107 0.049670249 -452.52058 0 1917800 -452.52058 -452.52058 0.0010510531 0.0013183391 0.00097061738 0.00086420285 -452.52058 0 1917900 -452.52058 -452.52058 -0.00025866893 0.00041740681 0.00037272029 -0.0015661339 -452.52058 0 1918000 -452.52058 -452.52058 -1.09749e-06 -0.0003060712 0.00018546208 0.00011731666 -452.52058 0 1918100 -452.52058 -452.52058 3.4742394e-08 -1.8082943e-07 7.9584615e-08 2.05472e-07 -452.52058 0 1918200 -452.52058 -452.52058 -2.3720828e-08 6.8312911e-09 -3.8965012e-08 -3.9028764e-08 -452.52058 0 1918300 -452.52058 -452.52058 -1.7718789e-09 3.0079534e-10 -3.8114465e-09 -1.8049856e-09 -452.52058 0 1918366 -452.52058 -452.52058 -2.5329808e-09 -1.2694339e-09 -2.4574728e-09 -3.8720357e-09 -452.52058 0 Loop time of 1.48627 on 1 procs for 1069 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 = -452.520176696 -452.520579861 -452.520579861 Force two-norm initial, final = 0.40599 5.45298e-12 Force max component initial, final = 0.28385 4.12028e-12 Final line search alpha, max atom move = 1 4.12028e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2164 | 1.2164 | 1.2164 | 0.0 | 81.84 Neigh | 0.033272 | 0.033272 | 0.033272 | 0.0 | 2.24 Comm | 0.043778 | 0.043778 | 0.043778 | 0.0 | 2.95 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.07 Other | | 0.1915 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918366 -452.51549 -452.51549 209.6411 422.24473 10.787653 195.89091 -452.51549 0 1918400 -452.51575 -452.51575 -4.1409692 -3.7875573 -1.9501657 -6.6851844 -452.51575 0 1918500 -452.51576 -452.51576 2.7993203 1.9410992 1.3851634 5.0716983 -452.51576 0 1918600 -452.51576 -452.51576 0.73282013 1.2309362 0.88666068 0.080863512 -452.51576 0 1918700 -452.51576 -452.51576 0.0563856 0.088804427 0.14189797 -0.061545598 -452.51576 0 1918800 -452.51576 -452.51576 0.035965552 0.030141946 0.040460826 0.037293885 -452.51576 0 1918900 -452.51576 -452.51576 2.7153766e-05 0.0047949969 -0.0014170746 -0.003296461 -452.51576 0 1919000 -452.51576 -452.51576 1.919527e-06 3.0190584e-06 7.8710772e-06 -5.1315547e-06 -452.51576 0 1919100 -452.51576 -452.51576 -3.0599558e-08 1.8808815e-07 -8.1071201e-08 -1.9881562e-07 -452.51576 0 1919200 -452.51576 -452.51576 -4.2420776e-08 -4.0679993e-08 -3.4155235e-08 -5.2427098e-08 -452.51576 0 1919213 -452.51576 -452.51576 2.125477e-08 3.1618556e-08 8.1775535e-09 2.39682e-08 -452.51576 0 Loop time of 0.680375 on 1 procs for 847 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 = -452.515494191 -452.515761444 -452.515761444 Force two-norm initial, final = 0.498686 6.35259e-11 Force max component initial, final = 0.449345 3.36423e-11 Final line search alpha, max atom move = 1 3.36423e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56442 | 0.56442 | 0.56442 | 0.0 | 82.96 Neigh | 0.023542 | 0.023542 | 0.023542 | 0.0 | 3.46 Comm | 0.022233 | 0.022233 | 0.022233 | 0.0 | 3.27 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.12 Other | | 0.06918 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919213 -452.51713 -452.51713 -72.337003 -123.7597 -17.971308 -75.280001 -452.51713 0 1919300 -452.51718 -452.51718 0.28028474 -0.08439898 0.044547252 0.88070595 -452.51718 0 1919400 -452.51718 -452.51718 -0.14081676 -0.48231682 -0.22594767 0.2858142 -452.51718 0 1919500 -452.51718 -452.51718 0.25078448 0.016069397 1.0184761 -0.28219205 -452.51718 0 1919600 -452.51718 -452.51718 -0.044478239 -0.023103085 -0.017662841 -0.092668791 -452.51718 0 1919700 -452.51718 -452.51718 -0.046877869 -0.055917043 -0.076366669 -0.0083498949 -452.51718 0 1919800 -452.51718 -452.51718 -0.0039724132 -0.0031468153 -0.0048822431 -0.0038881812 -452.51718 0 1919896 -452.51718 -452.51718 -2.2466915e-06 -3.0799306e-06 -5.4258161e-07 -3.1175622e-06 -452.51718 0 Loop time of 0.661406 on 1 procs for 683 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 = -452.517131894 -452.517181438 -452.517181438 Force two-norm initial, final = 0.157438 5.71661e-09 Force max component initial, final = 0.131717 3.3179e-09 Final line search alpha, max atom move = 1 3.3179e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57023 | 0.57023 | 0.57023 | 0.0 | 86.21 Neigh | 0.020171 | 0.020171 | 0.020171 | 0.0 | 3.05 Comm | 0.017365 | 0.017365 | 0.017365 | 0.0 | 2.63 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.10 Other | | 0.0529 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15526 ave 15526 max 15526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15526 Ave neighs/atom = 133.845 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 : 1919896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919896 -452.53583 -452.53583 -265.18243 -473.35349 -34.452087 -287.7417 -452.53583 0 1919900 -452.53603 -452.53603 -228.1905 26.449887 -213.27993 -497.74145 -452.53603 0 1920000 -452.53636 -452.53636 -0.67324474 0.82793075 0.39034754 -3.2380125 -452.53636 0 1920100 -452.53637 -452.53637 -4.2219857 -5.7363797 -3.9113719 -3.0182056 -452.53637 0 1920200 -452.53637 -452.53637 0.22290986 0.068596187 0.24389472 0.35623867 -452.53637 0 1920300 -452.53637 -452.53637 0.014932667 0.0475884 0.0049086597 -0.0076990594 -452.53637 0 1920400 -452.53637 -452.53637 -0.035140436 -0.092031532 0.017434619 -0.030824396 -452.53637 0 1920500 -452.53637 -452.53637 -0.0020307801 0.0025020199 -0.0036806088 -0.0049137515 -452.53637 0 1920503 -452.53637 -452.53637 0.0027541892 0.005839068 0.00047287461 0.0019506249 -452.53637 0 Loop time of 0.921799 on 1 procs for 607 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 = -452.535827803 -452.536367257 -452.536367257 Force two-norm initial, final = 0.59664 6.83906e-06 Force max component initial, final = 0.503769 6.21525e-06 Final line search alpha, max atom move = 1 6.21525e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69576 | 0.69576 | 0.69576 | 0.0 | 75.48 Neigh | 0.1095 | 0.1095 | 0.1095 | 0.0 | 11.88 Comm | 0.019398 | 0.019398 | 0.019398 | 0.0 | 2.10 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.07 Other | | 0.0964 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 144 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920503 -452.56757 -452.56757 -120.94735 -58.299386 -31.734447 -272.80823 -452.56757 0 1920600 -452.56797 -452.56797 -6.0267906 -2.7683541 2.7258321 -18.03785 -452.56797 0 1920700 -452.56798 -452.56798 0.73751276 0.44079384 -1.4742758 3.2460202 -452.56798 0 1920800 -452.56798 -452.56798 -0.41869913 -0.69119323 0.045709037 -0.61061318 -452.56798 0 1920900 -452.56798 -452.56798 0.090231381 -0.11606701 0.11802113 0.26874003 -452.56798 0 1921000 -452.56798 -452.56798 -0.0024446774 0.026391556 0.0012986676 -0.035024255 -452.56798 0 1921100 -452.56798 -452.56798 0.001040771 0.0086723053 0.010874223 -0.016424216 -452.56798 0 1921174 -452.56798 -452.56798 -0.00044773279 0.00080388071 0.0016969036 -0.0038439827 -452.56798 0 Loop time of 0.600312 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.567566486 -452.567979562 -452.567979562 Force two-norm initial, final = 0.308883 8.32116e-06 Force max component initial, final = 0.290295 4.09057e-06 Final line search alpha, max atom move = 1 4.09057e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45327 | 0.45327 | 0.45327 | 0.0 | 75.51 Neigh | 0.067025 | 0.067025 | 0.067025 | 0.0 | 11.16 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 3.62 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.12 Other | | 0.05746 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 154 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921174 -452.60752 -452.60752 -107.94653 22.140028 -4.8481734 -341.13144 -452.60752 0 1921200 -452.60806 -452.60806 1.9330464 -7.3014686 -9.4215244 22.522132 -452.60806 0 1921300 -452.60817 -452.60817 -46.660835 -49.869762 -6.92054 -83.192203 -452.60817 0 1921400 -452.60818 -452.60818 5.4843197 3.234467 -2.2328123 15.451305 -452.60818 0 1921500 -452.60818 -452.60818 -2.4131017 -2.7621187 -3.4009504 -1.0762361 -452.60818 0 1921600 -452.60818 -452.60818 -0.0075619036 0.00090927749 -0.00057182483 -0.023023163 -452.60818 0 1921700 -452.60818 -452.60818 0.0039120575 0.026743173 0.0054636143 -0.020470614 -452.60818 0 1921756 -452.60818 -452.60818 0.00081517895 0.00087197305 -0.0010153625 0.0025889263 -452.60818 0 Loop time of 0.715647 on 1 procs for 582 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 = -452.607522007 -452.608179247 -452.608179247 Force two-norm initial, final = 0.376525 6.25533e-06 Force max component initial, final = 0.36297 2.75497e-06 Final line search alpha, max atom move = 1 2.75497e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48548 | 0.48548 | 0.48548 | 0.0 | 67.84 Neigh | 0.15628 | 0.15628 | 0.15628 | 0.0 | 21.84 Comm | 0.022584 | 0.022584 | 0.022584 | 0.0 | 3.16 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.08 Other | | 0.05055 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 254 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921756 -452.6562 -452.6562 -62.222609 95.101825 97.940512 -379.71016 -452.6562 0 1921800 -452.65701 -452.65701 51.192382 47.347874 57.651299 48.577973 -452.65701 0 1921900 -452.65707 -452.65707 0.11704569 -1.2882678 0.6394472 0.99995767 -452.65707 0 1922000 -452.65707 -452.65707 -0.52911452 -0.68444481 -0.51693908 -0.38595967 -452.65707 0 1922100 -452.65707 -452.65707 -0.088310131 -0.10527894 -0.014217638 -0.14543382 -452.65707 0 1922200 -452.65707 -452.65707 -0.47536047 -0.41510598 -0.29982827 -0.71114714 -452.65707 0 1922300 -452.65707 -452.65707 -0.020008026 -0.02151894 -0.027684513 -0.010820624 -452.65707 0 1922400 -452.65707 -452.65707 -0.0015762277 0.00074076197 -0.00071053828 -0.0047589067 -452.65707 0 1922500 -452.65707 -452.65707 0.0010706708 0.00094620783 0.0011503509 0.0011154538 -452.65707 0 1922600 -452.65707 -452.65707 1.9511954e-06 2.1844009e-06 1.6134169e-06 2.0557684e-06 -452.65707 0 1922700 -452.65707 -452.65707 3.9247667e-09 -2.1989233e-10 7.8936919e-09 4.1005004e-09 -452.65707 0 1922776 -452.65707 -452.65707 -1.1212719e-08 -1.286442e-08 -6.8985421e-09 -1.3875195e-08 -452.65707 0 Loop time of 1.33672 on 1 procs for 1020 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 = -452.656201221 -452.657073333 -452.657073333 Force two-norm initial, final = 0.442969 2.24285e-11 Force max component initial, final = 0.403988 1.47651e-11 Final line search alpha, max atom move = 1 1.47651e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0782 | 1.0782 | 1.0782 | 0.0 | 80.66 Neigh | 0.067836 | 0.067836 | 0.067836 | 0.0 | 5.07 Comm | 0.029832 | 0.029832 | 0.029832 | 0.0 | 2.23 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.08 Other | | 0.1596 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 165 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922776 -452.71401 -452.71401 -98.046851 92.211575 67.176899 -453.52903 -452.71401 0 1922800 -452.71517 -452.71517 -19.411889 -8.9153616 -6.8160212 -42.504283 -452.71517 0 1922900 -452.71535 -452.71535 -6.1515441 -4.4276844 -4.4528826 -9.5740653 -452.71535 0 1923000 -452.71536 -452.71536 1.734423 1.5467079 0.90027182 2.7562892 -452.71536 0 1923100 -452.71536 -452.71536 -1.1863176 -2.442212 -0.045074859 -1.0716659 -452.71536 0 1923200 -452.71536 -452.71536 -0.74331768 -1.1769412 -0.28552421 -0.76748765 -452.71536 0 1923300 -452.71536 -452.71536 -2.44222 -3.3524759 -1.2502074 -2.7239767 -452.71536 0 1923400 -452.71536 -452.71536 0.0034729228 -0.0025198935 -0.026450775 0.039389437 -452.71536 0 1923500 -452.71536 -452.71536 0.0043953522 0.0088521978 0.012737366 -0.0084035071 -452.71536 0 1923587 -452.71536 -452.71536 -0.00014960853 -0.00084443518 0.00089357077 -0.00049796117 -452.71536 0 Loop time of 1.36804 on 1 procs for 811 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 = -452.714013566 -452.715361112 -452.715361112 Force two-norm initial, final = 0.515952 1.44336e-06 Force max component initial, final = 0.482495 9.50482e-07 Final line search alpha, max atom move = 1 9.50482e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0128 | 1.0128 | 1.0128 | 0.0 | 74.03 Neigh | 0.13145 | 0.13145 | 0.13145 | 0.0 | 9.61 Comm | 0.048636 | 0.048636 | 0.048636 | 0.0 | 3.56 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.06 Other | | 0.1742 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 182 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923587 -452.77325 -452.77325 -217.80949 -69.300829 -173.59706 -410.53058 -452.77325 0 1923600 -452.77519 -452.77519 -387.75751 -437.64943 -504.7873 -220.83579 -452.77519 0 1923700 -452.77633 -452.77633 -97.770954 19.22052 -109.99253 -202.54085 -452.77633 0 1923800 -452.77651 -452.77651 4.5198803 6.9838489 1.8359873 4.7398047 -452.77651 0 1923900 -452.77653 -452.77653 -2.7970797 -5.2259007 2.4327213 -5.5980598 -452.77653 0 1924000 -452.77656 -452.77656 9.495908 10.565962 10.806877 7.1148849 -452.77656 0 1924100 -452.77656 -452.77656 2.1984006 -0.58441113 2.9778637 4.2017491 -452.77656 0 1924200 -452.77656 -452.77656 -0.032377285 -0.1266943 -0.33701425 0.36657669 -452.77656 0 1924300 -452.77656 -452.77656 0.45740397 0.42631075 0.39085267 0.5550485 -452.77656 0 1924400 -452.77656 -452.77656 -0.01160243 0.037897067 -0.025372777 -0.047331579 -452.77656 0 1924500 -452.77656 -452.77656 0.069623705 0.08907769 0.027381493 0.092411933 -452.77656 0 1924600 -452.77656 -452.77656 0.0024656276 -0.0018544414 0.0047662605 0.0044850637 -452.77656 0 1924700 -452.77656 -452.77656 -1.3068061e-05 -1.9596849e-05 -2.6880073e-05 7.2727395e-06 -452.77656 0 1924800 -452.77656 -452.77656 1.1243758e-06 1.3984743e-06 9.0504883e-07 1.0696041e-06 -452.77656 0 1924900 -452.77656 -452.77656 -2.5928163e-08 -1.7155913e-08 -4.0306071e-08 -2.0322504e-08 -452.77656 0 1925000 -452.77656 -452.77656 1.9743535e-09 -1.6801802e-08 -1.4255898e-09 2.4150453e-08 -452.77656 0 1925017 -452.77656 -452.77656 -4.7775976e-10 5.0279139e-09 9.3987611e-09 -1.5859954e-08 -452.77656 0 Loop time of 1.74257 on 1 procs for 1430 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 = -452.773252244 -452.776557981 -452.776557981 Force two-norm initial, final = 0.51305 2.28597e-11 Force max component initial, final = 0.436712 1.68744e-11 Final line search alpha, max atom move = 1 1.68744e-11 Iterations, force evaluations = 1430 2868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2318 | 1.2318 | 1.2318 | 0.0 | 70.69 Neigh | 0.3448 | 0.3448 | 0.3448 | 0.0 | 19.79 Comm | 0.047629 | 0.047629 | 0.047629 | 0.0 | 2.73 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.08 Other | | 0.1167 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 428 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925017 -452.85601 -452.85601 -660.9681 -499.93628 -102.60465 -1380.3634 -452.85601 0 1925100 -452.86484 -452.86484 27.107045 27.171944 45.725847 8.423344 -452.86484 0 1925200 -452.86526 -452.86526 24.250153 44.248235 41.738573 -13.236349 -452.86526 0 1925300 -452.86545 -452.86545 -66.964447 -34.056938 -126.12737 -40.709034 -452.86545 0 1925400 -452.86553 -452.86553 -3.2491127 1.0329143 -3.6081449 -7.1721074 -452.86553 0 1925500 -452.86557 -452.86557 15.367381 8.4780096 13.887464 23.736668 -452.86557 0 1925600 -452.86558 -452.86558 1.4161785 -0.11971374 -0.19632697 4.5645763 -452.86558 0 1925700 -452.86558 -452.86558 -1.4474 -1.5301178 -1.3598079 -1.4522744 -452.86558 0 1925800 -452.86559 -452.86559 0.013405654 -0.01718516 0.0044847539 0.05291737 -452.86559 0 1925900 -452.86559 -452.86559 -0.0043313549 0.048628779 -0.014894779 -0.046728065 -452.86559 0 1926000 -452.86559 -452.86559 -0.00010540485 0.0043708819 -0.00055786288 -0.0041292336 -452.86559 0 1926100 -452.86559 -452.86559 1.1439478e-06 -0.00024795641 0.00017399436 7.7393887e-05 -452.86559 0 1926200 -452.86559 -452.86559 2.8121496e-08 4.1207387e-08 1.6194975e-08 2.6962127e-08 -452.86559 0 1926300 -452.86559 -452.86559 -2.7285744e-08 -2.5544129e-08 -2.7543816e-08 -2.8769286e-08 -452.86559 0 1926324 -452.86559 -452.86559 -3.0063983e-09 4.7839882e-09 5.238017e-09 -1.90412e-08 -452.86559 0 Loop time of 1.98588 on 1 procs for 1307 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 = -452.856013239 -452.865587925 -452.865587925 Force two-norm initial, final = 1.59061 3.38996e-11 Force max component initial, final = 1.46797 2.02577e-11 Final line search alpha, max atom move = 1 2.02577e-11 Iterations, force evaluations = 1307 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3399 | 1.3399 | 1.3399 | 0.0 | 67.47 Neigh | 0.42439 | 0.42439 | 0.42439 | 0.0 | 21.37 Comm | 0.067824 | 0.067824 | 0.067824 | 0.0 | 3.42 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.07 Other | | 0.1521 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 609 Dangerous builds = 468 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926324 -452.95904 -452.95904 -367.00777 -85.578582 -184.81119 -830.63355 -452.95904 0 1926400 -452.96336 -452.96336 -42.206916 -1.4456998 -3.9716191 -121.20343 -452.96336 0 1926500 -452.96357 -452.96357 -6.315189 -2.5248948 -0.46816066 -15.952511 -452.96357 0 1926600 -452.9636 -452.9636 0.81125996 -2.9997243 -3.6396042 9.0731084 -452.9636 0 1926700 -452.9636 -452.9636 -0.084657294 -0.88466199 0.20911296 0.42157714 -452.9636 0 1926800 -452.9636 -452.9636 0.28759054 -0.0033138779 0.13359468 0.73249083 -452.9636 0 1926900 -452.9636 -452.9636 0.0085090026 0.0070940053 0.0035476784 0.014885324 -452.9636 0 1927000 -452.9636 -452.9636 0.011931539 0.030231586 0.0090057173 -0.0034426863 -452.9636 0 1927100 -452.9636 -452.9636 7.0828634e-06 -9.0686555e-05 0.00020329247 -9.1357329e-05 -452.9636 0 1927144 -452.9636 -452.9636 4.4835965e-08 -1.5476768e-07 1.4994e-07 1.3933557e-07 -452.9636 0 Loop time of 1.44136 on 1 procs for 820 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 = -452.959040555 -452.963601117 -452.963601117 Force two-norm initial, final = 0.940538 8.49651e-10 Force max component initial, final = 0.882929 3.29006e-10 Final line search alpha, max atom move = 1 3.29006e-10 Iterations, force evaluations = 820 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 69.53 Neigh | 0.23982 | 0.23982 | 0.23982 | 0.0 | 16.64 Comm | 0.045413 | 0.045413 | 0.045413 | 0.0 | 3.15 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.07 Other | | 0.1528 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 300 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927144 -453.05516 -453.05516 -358.0421 -23.534616 -374.92915 -675.66253 -453.05516 0 1927200 -453.05884 -453.05884 44.321952 65.429311 40.434355 27.102191 -453.05884 0 1927300 -453.05907 -453.05907 -95.836519 -71.685905 -68.430071 -147.39358 -453.05907 0 1927400 -453.05911 -453.05911 27.931461 53.344124 21.816948 8.6333108 -453.05911 0 1927500 -453.05913 -453.05913 -3.6658939 -3.4395066 -3.3380899 -4.2200852 -453.05913 0 1927600 -453.05913 -453.05913 0.077065385 0.19591266 0.10943258 -0.074149085 -453.05913 0 1927700 -453.05913 -453.05913 -0.026131362 -0.15801044 -0.042994059 0.12261042 -453.05913 0 1927800 -453.05913 -453.05913 0.051597363 0.077124486 0.0015590494 0.076108554 -453.05913 0 1927838 -453.05913 -453.05913 -0.0066725646 0.043637451 -0.016550622 -0.047104522 -453.05913 0 Loop time of 0.997613 on 1 procs for 694 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 = -453.055156682 -453.059134947 -453.059134947 Force two-norm initial, final = 0.855163 9.36093e-05 Force max component initial, final = 0.718014 5.00646e-05 Final line search alpha, max atom move = 1 5.00646e-05 Iterations, force evaluations = 694 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6677 | 0.6677 | 0.6677 | 0.0 | 66.93 Neigh | 0.18457 | 0.18457 | 0.18457 | 0.0 | 18.50 Comm | 0.04521 | 0.04521 | 0.04521 | 0.0 | 4.53 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.08 Other | | 0.0992 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 376 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927838 -453.14246 -453.14246 -168.9282 56.09437 -218.11631 -344.76267 -453.14246 0 1927900 -453.14462 -453.14462 17.699542 23.244917 18.925435 10.928275 -453.14462 0 1928000 -453.14469 -453.14469 9.4646398 7.213558 8.0863258 13.094035 -453.14469 0 1928100 -453.1447 -453.1447 -24.181195 -18.996127 -28.107686 -25.439773 -453.1447 0 1928200 -453.1447 -453.1447 0.16700579 -0.14930635 -0.16822241 0.81854612 -453.1447 0 1928300 -453.14471 -453.14471 -1.2657751 -0.99447026 -0.91901905 -1.8838359 -453.14471 0 1928400 -453.14471 -453.14471 -0.082101391 -0.13520971 -0.035753461 -0.075341 -453.14471 0 1928500 -453.14471 -453.14471 -0.0025909873 0.0045010439 -0.01632154 0.0040475345 -453.14471 0 1928568 -453.14471 -453.14471 0.0036369474 0.0039137399 0.0034596891 0.0035374132 -453.14471 0 Loop time of 0.84926 on 1 procs for 730 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 = -453.142463441 -453.14470529 -453.14470529 Force two-norm initial, final = 0.477951 6.7305e-06 Force max component initial, final = 0.366285 4.15645e-06 Final line search alpha, max atom move = 1 4.15645e-06 Iterations, force evaluations = 730 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63663 | 0.63663 | 0.63663 | 0.0 | 74.96 Neigh | 0.12002 | 0.12002 | 0.12002 | 0.0 | 14.13 Comm | 0.027651 | 0.027651 | 0.027651 | 0.0 | 3.26 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.09 Other | | 0.06404 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 295 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928568 -453.21511 -453.21511 82.084382 150.70956 -165.00057 260.54416 -453.21511 0 1928600 -453.21601 -453.21601 3.2093358 -2.0111307 -0.36646558 12.005604 -453.21601 0 1928700 -453.21605 -453.21605 4.1020348 -1.815103 -1.254536 15.375743 -453.21605 0 1928800 -453.21606 -453.21606 1.8856472 2.105498 2.2281368 1.3233069 -453.21606 0 1928900 -453.21606 -453.21606 -0.72304638 -0.78404443 -0.89510385 -0.48999086 -453.21606 0 1929000 -453.21606 -453.21606 0.605779 -0.60804903 0.52372 1.901666 -453.21606 0 1929100 -453.21606 -453.21606 -0.18851595 -0.27908026 -0.040579235 -0.24588834 -453.21606 0 1929200 -453.21606 -453.21606 -0.044932667 -0.035572196 -0.072147864 -0.027077941 -453.21606 0 1929300 -453.21606 -453.21606 -0.14747825 -0.18190381 -0.12533647 -0.13519448 -453.21606 0 1929400 -453.21606 -453.21606 -0.00099549884 -0.0035544069 0.0044287301 -0.0038608197 -453.21606 0 1929500 -453.21606 -453.21606 -1.0426482e-06 0.00015221161 -1.0766255e-05 -0.0001445733 -453.21606 0 1929600 -453.21606 -453.21606 1.3404154e-05 5.9082672e-07 1.280941e-05 2.6812225e-05 -453.21606 0 1929700 -453.21606 -453.21606 -5.8871057e-09 6.5482992e-08 -1.044833e-07 2.1338993e-08 -453.21606 0 1929800 -453.21606 -453.21606 1.0520853e-09 -9.3522318e-08 6.4437043e-08 3.2241531e-08 -453.21606 0 1929900 -453.21606 -453.21606 -3.6867829e-08 -4.2813164e-08 -4.3753949e-08 -2.4036373e-08 -453.21606 0 1929922 -453.21606 -453.21606 -1.3665728e-08 -1.4869056e-08 -1.6552166e-08 -9.5759629e-09 -453.21606 0 Loop time of 1.30499 on 1 procs for 1354 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 = -453.215110091 -453.216063254 -453.216063254 Force two-norm initial, final = 0.390967 2.6777e-11 Force max component initial, final = 0.27677 1.75885e-11 Final line search alpha, max atom move = 1 1.75885e-11 Iterations, force evaluations = 1354 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 77.23 Neigh | 0.10693 | 0.10693 | 0.10693 | 0.0 | 8.19 Comm | 0.057699 | 0.057699 | 0.057699 | 0.0 | 4.42 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.02 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.11 Other | | 0.1308 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 252 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929922 -453.27341 -453.27341 -580.97957 -531.69076 -246.70161 -964.54634 -453.27341 0 1930000 -453.2772 -453.2772 -120.16565 -100.81309 -92.44464 -167.23921 -453.2772 0 1930100 -453.27741 -453.27741 -3.0455753 -3.5793061 -3.7227552 -1.8346645 -453.27741 0 1930200 -453.27742 -453.27742 2.0221164 1.7317337 1.3820953 2.9525202 -453.27742 0 1930300 -453.27742 -453.27742 -0.36658247 -0.085065755 -0.11060265 -0.904079 -453.27742 0 1930400 -453.27742 -453.27742 -1.4501534 -2.427037 -2.1386461 0.21522276 -453.27742 0 1930500 -453.27742 -453.27742 -0.035348408 -0.027604369 0.24700693 -0.32544778 -453.27742 0 1930600 -453.27742 -453.27742 0.057862275 0.069010278 0.036880184 0.067696363 -453.27742 0 1930659 -453.27742 -453.27742 0.0037641347 0.020241973 0.04854745 -0.057497019 -453.27742 0 Loop time of 0.906642 on 1 procs for 737 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 = -453.273413427 -453.277422699 -453.277422699 Force two-norm initial, final = 1.21746 8.30286e-05 Force max component initial, final = 1.02465 6.10882e-05 Final line search alpha, max atom move = 1 6.10882e-05 Iterations, force evaluations = 737 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64142 | 0.64142 | 0.64142 | 0.0 | 70.75 Neigh | 0.14699 | 0.14699 | 0.14699 | 0.0 | 16.21 Comm | 0.028665 | 0.028665 | 0.028665 | 0.0 | 3.16 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.09 Other | | 0.08857 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 260 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930659 -453.31333 -453.31333 -230.62739 -262.36624 -22.584299 -406.93164 -453.31333 0 1930700 -453.31411 -453.31411 -11.178753 3.0400675 2.6590107 -39.235338 -453.31411 0 1930800 -453.31418 -453.31418 2.811678 4.0176525 4.3313153 0.086066263 -453.31418 0 1930900 -453.31418 -453.31418 -0.31534721 -0.27166936 -0.22220647 -0.45216581 -453.31418 0 1931000 -453.31418 -453.31418 -0.011442165 -0.15856272 -0.18900751 0.31324373 -453.31418 0 1931100 -453.31418 -453.31418 -0.088549879 0.11423779 -0.19989482 -0.17999261 -453.31418 0 1931200 -453.31418 -453.31418 -0.01481846 -0.031249319 0.0033701386 -0.016576201 -453.31418 0 1931300 -453.31418 -453.31418 -0.0054623244 -0.0006316826 -0.010363509 -0.0053917813 -453.31418 0 1931400 -453.31418 -453.31418 -0.0042532955 -0.0041099942 -0.00257519 -0.0060747025 -453.31418 0 1931413 -453.31418 -453.31418 0.0007872023 -0.0012363679 0.00087106216 0.0027269126 -453.31418 0 Loop time of 1.03247 on 1 procs for 754 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 = -453.31333034 -453.314183325 -453.314183325 Force two-norm initial, final = 0.525682 3.36562e-06 Force max component initial, final = 0.432164 2.89622e-06 Final line search alpha, max atom move = 1 2.89622e-06 Iterations, force evaluations = 754 1515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7725 | 0.7725 | 0.7725 | 0.0 | 74.82 Neigh | 0.096878 | 0.096878 | 0.096878 | 0.0 | 9.38 Comm | 0.051223 | 0.051223 | 0.051223 | 0.0 | 4.96 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.08 Other | | 0.1109 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 200 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931413 -453.32492 -453.32492 -108.41209 -228.32821 71.094176 -168.00222 -453.32492 0 1931500 -453.32507 -453.32507 4.9652174 4.5092507 4.2307904 6.1556111 -453.32507 0 1931600 -453.32507 -453.32507 -0.067533077 0.067659045 0.38446407 -0.65472235 -453.32507 0 1931700 -453.32507 -453.32507 0.072962945 0.03361852 0.00059218377 0.18467813 -453.32507 0 1931800 -453.32507 -453.32507 0.0076496201 0.0078030508 0.0013002385 0.013845571 -453.32507 0 1931900 -453.32507 -453.32507 0.023245827 0.009362066 0.036635544 0.023739872 -453.32507 0 1931963 -453.32507 -453.32507 -0.0011706098 -3.4907182e-05 -0.0019068382 -0.0015700839 -453.32507 0 Loop time of 0.783866 on 1 procs for 550 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 = -453.324918672 -453.325073129 -453.325073129 Force two-norm initial, final = 0.313056 2.81963e-06 Force max component initial, final = 0.242459 2.02441e-06 Final line search alpha, max atom move = 1 2.02441e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61596 | 0.61596 | 0.61596 | 0.0 | 78.58 Neigh | 0.049751 | 0.049751 | 0.049751 | 0.0 | 6.35 Comm | 0.030157 | 0.030157 | 0.030157 | 0.0 | 3.85 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.08 Other | | 0.08728 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 120 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931963 -453.31199 -453.31199 125.08355 -159.78648 202.02628 333.01086 -453.31199 0 1932000 -453.31219 -453.31219 -6.4867329 -8.3504044 -8.4357557 -2.6740387 -453.31219 0 1932100 -453.3122 -453.3122 -5.5102032 -0.73263448 -1.5082143 -14.289761 -453.3122 0 1932200 -453.3122 -453.3122 0.55222232 0.50590297 0.55711019 0.59365379 -453.3122 0 1932300 -453.3122 -453.3122 0.49406032 0.19949896 0.96980165 0.31288034 -453.3122 0 1932400 -453.3122 -453.3122 0.002799339 0.002067226 0.0026112428 0.0037195482 -453.3122 0 1932423 -453.3122 -453.3122 -0.0052227167 -0.0054270002 -0.0073198406 -0.0029213094 -453.3122 0 Loop time of 0.839457 on 1 procs for 460 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 = -453.31198627 -453.312200339 -453.312200339 Force two-norm initial, final = 0.450869 1.02627e-05 Force max component initial, final = 0.353602 7.77139e-06 Final line search alpha, max atom move = 1 7.77139e-06 Iterations, force evaluations = 460 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66515 | 0.66515 | 0.66515 | 0.0 | 79.24 Neigh | 0.10546 | 0.10546 | 0.10546 | 0.0 | 12.56 Comm | 0.017161 | 0.017161 | 0.017161 | 0.0 | 2.04 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.0039654 | 0.0039654 | 0.0039654 | 0.0 | 0.47 Other | | 0.04761 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 150 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932423 -453.27783 -453.27783 107.79583 -141.35475 179.27896 285.46326 -453.27783 0 1932500 -453.2787 -453.2787 -136.26086 -137.70962 -145.10366 -125.96931 -453.2787 0 1932600 -453.27875 -453.27875 -9.3476021 4.324387 -6.8179747 -25.549219 -453.27875 0 1932700 -453.27877 -453.27877 0.49486748 -0.26117074 -1.4871903 3.2329634 -453.27877 0 1932800 -453.27878 -453.27878 1.5054088 2.039043 2.0064119 0.47077166 -453.27878 0 1932900 -453.27878 -453.27878 4.5428884 7.9481852 7.4676075 -1.7871276 -453.27878 0 1933000 -453.27878 -453.27878 3.4875294 1.952595 1.5167246 6.9932687 -453.27878 0 1933100 -453.27878 -453.27878 -0.041946724 -0.17213852 0.038403626 0.0078947239 -453.27878 0 1933144 -453.27878 -453.27878 -0.02679223 -0.0042433804 -0.038495353 -0.037637955 -453.27878 0 Loop time of 1.57988 on 1 procs for 721 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 = -453.27783298 -453.278784003 -453.278784003 Force two-norm initial, final = 0.396746 7.01515e-05 Force max component initial, final = 0.303118 4.08754e-05 Final line search alpha, max atom move = 1 4.08754e-05 Iterations, force evaluations = 721 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1352 | 1.1352 | 1.1352 | 0.0 | 71.86 Neigh | 0.25404 | 0.25404 | 0.25404 | 0.0 | 16.08 Comm | 0.066607 | 0.066607 | 0.066607 | 0.0 | 4.22 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.05 Other | | 0.123 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 323 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933144 -453.23373 -453.23373 -98.726908 -138.05316 29.143069 -187.27063 -453.23373 0 1933200 -453.23401 -453.23401 4.5050653 -11.892892 -2.9648246 28.372913 -453.23401 0 1933300 -453.23402 -453.23402 0.29364346 6.0119753 -5.1741534 0.043108453 -453.23402 0 1933400 -453.23402 -453.23402 -0.46295064 -0.28688967 -0.70356329 -0.39839897 -453.23402 0 1933500 -453.23402 -453.23402 0.039573042 0.085339169 0.019325107 0.014054851 -453.23402 0 1933600 -453.23402 -453.23402 -0.00020812097 -0.0046133502 -0.0025833264 0.0065723137 -453.23402 0 1933700 -453.23402 -453.23402 7.2641864e-06 0.0017517558 -0.0017295179 -4.4530244e-07 -453.23402 0 1933800 -453.23402 -453.23402 -0.00032953828 -0.00036722328 -0.0002849688 -0.00033642277 -453.23402 0 1933839 -453.23402 -453.23402 0.00020454017 0.00015108772 0.00030883806 0.00015369471 -453.23402 0 Loop time of 0.904767 on 1 procs for 695 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 = -453.233734493 -453.234022867 -453.234022867 Force two-norm initial, final = 0.260628 4.04122e-07 Force max component initial, final = 0.19887 3.27911e-07 Final line search alpha, max atom move = 1 3.27911e-07 Iterations, force evaluations = 695 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65975 | 0.65975 | 0.65975 | 0.0 | 72.92 Neigh | 0.11935 | 0.11935 | 0.11935 | 0.0 | 13.19 Comm | 0.03625 | 0.03625 | 0.03625 | 0.0 | 4.01 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.08 Other | | 0.0886 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 124 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933839 -453.28029 -453.28029 65.776352 -36.437336 73.271845 160.49455 -453.28029 0 1933900 -453.28066 -453.28066 15.457969 10.851382 -0.035674579 35.558199 -453.28066 0 1934000 -453.28066 -453.28066 13.438892 9.4550262 18.435271 12.426379 -453.28066 0 1934100 -453.28067 -453.28067 0.40253081 0.77152403 0.8110762 -0.3750078 -453.28067 0 1934200 -453.28067 -453.28067 1.3056705 1.4539427 0.50357674 1.959492 -453.28067 0 1934300 -453.28067 -453.28067 -0.1526634 -0.13927116 -0.14377625 -0.17494278 -453.28067 0 1934400 -453.28067 -453.28067 0.44218898 0.61834365 0.29499945 0.41322383 -453.28067 0 1934500 -453.28067 -453.28067 -0.015670321 -0.027296275 -0.0038564569 -0.015858232 -453.28067 0 1934600 -453.28067 -453.28067 0.0013996045 0.002315417 0.0034112716 -0.0015278751 -453.28067 0 1934700 -453.28067 -453.28067 2.1306845e-05 0.00010488274 9.6579595e-05 -0.00013754179 -453.28067 0 1934800 -453.28067 -453.28067 -5.7392791e-05 -2.0343068e-05 -4.3097583e-05 -0.00010873772 -453.28067 0 1934819 -453.28067 -453.28067 -3.1955446e-06 -9.506581e-06 5.1548793e-05 -5.1628846e-05 -453.28067 0 Loop time of 1.01072 on 1 procs for 980 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 = -453.280287586 -453.280667562 -453.280667562 Force two-norm initial, final = 0.210929 9.87592e-08 Force max component initial, final = 0.170426 5.48212e-08 Final line search alpha, max atom move = 1 5.48212e-08 Iterations, force evaluations = 980 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79333 | 0.79333 | 0.79333 | 0.0 | 78.49 Neigh | 0.068152 | 0.068152 | 0.068152 | 0.0 | 6.74 Comm | 0.037552 | 0.037552 | 0.037552 | 0.0 | 3.72 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.09 Other | | 0.1106 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 170 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934819 -453.2337 -453.2337 -38.609378 -71.657219 52.398105 -96.56902 -453.2337 0 1934900 -453.23405 -453.23405 -0.22447353 -0.42195355 -0.82161998 0.57015292 -453.23405 0 1935000 -453.23405 -453.23405 -1.1088278 -0.85042996 -0.68489351 -1.79116 -453.23405 0 1935100 -453.23405 -453.23405 0.59257582 0.47234667 1.0902904 0.21509038 -453.23405 0 1935200 -453.23405 -453.23405 -0.0035859767 0.0093221994 0.1431649 -0.16324503 -453.23405 0 1935300 -453.23405 -453.23405 0.029232389 0.028238429 0.051036345 0.0084223932 -453.23405 0 1935400 -453.23405 -453.23405 0.032928239 -0.045641791 0.030666424 0.11376008 -453.23405 0 1935500 -453.23405 -453.23405 0.0262598 0.048811791 0.023703012 0.0062645982 -453.23405 0 1935576 -453.23405 -453.23405 0.0096538463 0.012585426 0.011126332 0.0052497802 -453.23405 0 Loop time of 0.797584 on 1 procs for 757 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 = -453.23369876 -453.234052337 -453.234052337 Force two-norm initial, final = 0.166103 2.56728e-05 Force max component initial, final = 0.102546 1.33647e-05 Final line search alpha, max atom move = 1 1.33647e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67202 | 0.67202 | 0.67202 | 0.0 | 84.26 Neigh | 0.02854 | 0.02854 | 0.02854 | 0.0 | 3.58 Comm | 0.020282 | 0.020282 | 0.020282 | 0.0 | 2.54 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.10 Other | | 0.07583 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1935576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935576 -453.18526 -453.18526 78.528926 13.251016 93.809153 128.52661 -453.18526 0 1935600 -453.18584 -453.18584 26.749839 40.770567 32.325474 7.1534769 -453.18584 0 1935700 -453.18588 -453.18588 -0.79244368 -1.2662607 -1.323129 0.21205874 -453.18588 0 1935800 -453.18588 -453.18588 -2.7183672 -2.3661823 -1.6659621 -4.1229572 -453.18588 0 1935900 -453.18588 -453.18588 -0.61720054 -0.28459783 -1.3911693 -0.17583444 -453.18588 0 1936000 -453.18588 -453.18588 -0.0084120185 -0.0034986155 -0.011544353 -0.010193087 -453.18588 0 1936100 -453.18588 -453.18588 -0.00080915305 -0.00013995194 -0.0056576266 0.0033701194 -453.18588 0 1936200 -453.18588 -453.18588 -0.00024774328 -0.00035564933 -0.00020645304 -0.00018112747 -453.18588 0 1936300 -453.18588 -453.18588 2.3237244e-06 1.5243812e-06 1.8645042e-06 3.5822878e-06 -453.18588 0 1936400 -453.18588 -453.18588 -1.3634212e-07 -2.1102137e-07 -2.5128869e-08 -1.7287612e-07 -453.18588 0 1936421 -453.18588 -453.18588 4.2940244e-07 3.1613543e-07 5.2809275e-07 4.4397914e-07 -453.18588 0 Loop time of 0.719407 on 1 procs for 845 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 = -453.1852558 -453.185881641 -453.185881641 Force two-norm initial, final = 0.203345 8.08247e-10 Force max component initial, final = 0.13648 5.60796e-10 Final line search alpha, max atom move = 1 5.60796e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58064 | 0.58064 | 0.58064 | 0.0 | 80.71 Neigh | 0.054079 | 0.054079 | 0.054079 | 0.0 | 7.52 Comm | 0.022677 | 0.022677 | 0.022677 | 0.0 | 3.15 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.11 Other | | 0.06104 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 132 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1936421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936421 -453.13857 -453.13857 188.20344 156.4595 121.50279 286.64802 -453.13857 0 1936500 -453.13947 -453.13947 22.589122 17.695596 45.544107 4.5276612 -453.13947 0 1936600 -453.13949 -453.13949 -0.67209908 -1.1931108 -0.38593532 -0.43725108 -453.13949 0 1936700 -453.13949 -453.13949 0.72347933 -1.439415 5.3429006 -1.7330476 -453.13949 0 1936800 -453.13949 -453.13949 0.056876505 0.052340754 0.03218715 0.086101611 -453.13949 0 1936900 -453.13949 -453.13949 -7.9382948e-05 -0.0019692673 -0.00089156569 0.0026226841 -453.13949 0 1937000 -453.13949 -453.13949 2.9645678e-05 -0.0002520843 -1.4638353e-05 0.00035565969 -453.13949 0 1937100 -453.13949 -453.13949 1.0841932e-06 2.1009297e-06 1.9349918e-06 -7.8334191e-07 -453.13949 0 1937200 -453.13949 -453.13949 1.778759e-06 1.6624844e-06 1.4629336e-06 2.2108589e-06 -453.13949 0 1937300 -453.13949 -453.13949 -9.5868684e-08 -9.4599045e-08 -1.2872505e-07 -6.4281961e-08 -453.13949 0 1937338 -453.13949 -453.13949 5.5102564e-09 -1.7321293e-08 1.2270927e-09 3.262497e-08 -453.13949 0 Loop time of 1.18836 on 1 procs for 917 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 = -453.138567339 -453.139491864 -453.139491864 Force two-norm initial, final = 0.390728 4.1559e-11 Force max component initial, final = 0.304403 3.46447e-11 Final line search alpha, max atom move = 1 3.46447e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95081 | 0.95081 | 0.95081 | 0.0 | 80.01 Neigh | 0.082351 | 0.082351 | 0.082351 | 0.0 | 6.93 Comm | 0.04293 | 0.04293 | 0.04293 | 0.0 | 3.61 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.07 Other | | 0.1112 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 210 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937338 -453.10234 -453.10234 475.76326 763.32591 192.9275 471.03637 -453.10234 0 1937400 -453.10423 -453.10423 8.8293869 13.919455 12.869879 -0.30117306 -453.10423 0 1937500 -453.10428 -453.10428 -2.784426 -9.9704583 12.178361 -10.561181 -453.10428 0 1937600 -453.10428 -453.10428 0.89763796 -0.25421465 0.45434896 2.4927796 -453.10428 0 1937700 -453.10428 -453.10428 0.17474205 -0.074437575 0.59309565 0.0055680874 -453.10428 0 1937800 -453.10428 -453.10428 -0.0079923142 -0.013557325 0.0054267841 -0.015846402 -453.10428 0 1937900 -453.10428 -453.10428 0.0033203424 0.0026331586 0.0025649545 0.0047629141 -453.10428 0 1938000 -453.10428 -453.10428 -3.1976231e-05 -6.8448209e-05 -5.0444374e-05 2.296389e-05 -453.10428 0 1938100 -453.10428 -453.10428 1.670386e-07 1.5926735e-06 -4.8338302e-07 -6.0817471e-07 -453.10428 0 1938200 -453.10428 -453.10428 -2.2696479e-08 -3.7978239e-08 -9.7444047e-08 6.7332849e-08 -453.10428 0 1938224 -453.10428 -453.10428 -7.6428705e-09 -2.6858544e-08 -1.3290342e-08 1.7220274e-08 -453.10428 0 Loop time of 1.35862 on 1 procs for 886 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 = -453.102339056 -453.104282622 -453.104282622 Force two-norm initial, final = 0.987925 4.21415e-11 Force max component initial, final = 0.8107 2.852e-11 Final line search alpha, max atom move = 1 2.852e-11 Iterations, force evaluations = 886 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0303 | 1.0303 | 1.0303 | 0.0 | 75.84 Neigh | 0.17873 | 0.17873 | 0.17873 | 0.0 | 13.16 Comm | 0.026553 | 0.026553 | 0.026553 | 0.0 | 1.95 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.06 Other | | 0.122 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 186 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938224 -453.07637 -453.07637 51.391417 -70.000547 25.883982 198.29082 -453.07637 0 1938300 -453.07664 -453.07664 -1.4699135 7.0803347 9.7247601 -21.214835 -453.07664 0 1938400 -453.07666 -453.07666 0.48316692 0.67068382 0.4914993 0.28731766 -453.07666 0 1938500 -453.07666 -453.07666 0.047363337 -0.067371295 0.096280694 0.11318061 -453.07666 0 1938581 -453.07666 -453.07666 0.12855565 0.15347922 0.10563163 0.1265561 -453.07666 0 Loop time of 0.659382 on 1 procs for 357 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 = -453.076372098 -453.076656368 -453.076656368 Force two-norm initial, final = 0.233989 0.000239823 Force max component initial, final = 0.210652 0.000163067 Final line search alpha, max atom move = 1 0.000163067 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45222 | 0.45222 | 0.45222 | 0.0 | 68.58 Neigh | 0.12095 | 0.12095 | 0.12095 | 0.0 | 18.34 Comm | 0.02539 | 0.02539 | 0.02539 | 0.0 | 3.85 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.06 Other | | 0.06038 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 128 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938581 -453.05841 -453.05841 314.23632 576.96076 52.96221 312.786 -453.05841 0 1938600 -453.059 -453.059 -16.746266 27.981058 40.042657 -118.26251 -453.059 0 1938700 -453.05913 -453.05913 2.2165923 -0.98877426 -0.50489376 8.1434448 -453.05913 0 1938800 -453.05914 -453.05914 -0.41874767 -0.59535692 -0.46175634 -0.19912976 -453.05914 0 1938900 -453.05914 -453.05914 0.43325663 0.53843669 0.56250648 0.19882673 -453.05914 0 1939000 -453.05914 -453.05914 0.11687365 0.39907783 0.75095525 -0.79941213 -453.05914 0 1939100 -453.05914 -453.05914 -0.047092898 -0.024671962 -0.0089840656 -0.10762267 -453.05914 0 1939200 -453.05914 -453.05914 -0.023449239 -0.033931283 -0.014293123 -0.02212331 -453.05914 0 1939300 -453.05914 -453.05914 -0.0020628637 0.0049133918 -0.0043620024 -0.0067399805 -453.05914 0 1939400 -453.05914 -453.05914 -0.0022403481 -0.0076675837 -0.0033069968 0.0042535362 -453.05914 0 1939500 -453.05914 -453.05914 0.00018070115 4.2797687e-05 0.00024727678 0.00025202898 -453.05914 0 1939563 -453.05914 -453.05914 -1.9331843e-05 -1.7652009e-05 -3.1854718e-06 -3.7158047e-05 -453.05914 0 Loop time of 1.22265 on 1 procs for 982 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 = -453.058408545 -453.059144128 -453.059144128 Force two-norm initial, final = 0.705397 5.60312e-08 Force max component initial, final = 0.612952 3.94808e-08 Final line search alpha, max atom move = 1 3.94808e-08 Iterations, force evaluations = 982 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95536 | 0.95536 | 0.95536 | 0.0 | 78.14 Neigh | 0.10809 | 0.10809 | 0.10809 | 0.0 | 8.84 Comm | 0.034837 | 0.034837 | 0.034837 | 0.0 | 2.85 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.09 Other | | 0.123 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 190 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939563 -453.04618 -453.04618 -33.657336 -130.82451 -22.905801 52.758304 -453.04618 0 1939600 -453.0462 -453.0462 -2.3220246 -0.20156217 2.664733 -9.4292447 -453.0462 0 1939700 -453.0462 -453.0462 -0.16868063 -0.012118174 -0.10496888 -0.38895483 -453.0462 0 1939800 -453.0462 -453.0462 -0.10438861 -0.13372326 -0.069855299 -0.10958728 -453.0462 0 1939900 -453.0462 -453.0462 0.0016713288 -0.0017671935 0.0042855419 0.002495638 -453.0462 0 1940000 -453.0462 -453.0462 -0.00011003699 -9.881997e-05 -0.00011677562 -0.00011451537 -453.0462 0 1940100 -453.0462 -453.0462 -3.6555122e-07 1.6060135e-06 -5.2955436e-07 -2.1731128e-06 -453.0462 0 1940129 -453.0462 -453.0462 5.3499838e-09 -1.8456495e-08 8.9629207e-09 2.5543526e-08 -453.0462 0 Loop time of 0.741185 on 1 procs for 566 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 = -453.046181637 -453.046197844 -453.046197844 Force two-norm initial, final = 0.152061 8.32371e-11 Force max component initial, final = 0.13901 2.88779e-11 Final line search alpha, max atom move = 1 2.88779e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58818 | 0.58818 | 0.58818 | 0.0 | 79.36 Neigh | 0.036819 | 0.036819 | 0.036819 | 0.0 | 4.97 Comm | 0.030148 | 0.030148 | 0.030148 | 0.0 | 4.07 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.09 Other | | 0.08523 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1940129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940129 -453.03298 -453.03298 -189.83752 -402.00099 -78.350032 -89.16153 -453.03298 0 1940200 -453.03317 -453.03317 11.539717 9.0459069 14.50003 11.073213 -453.03317 0 1940300 -453.03317 -453.03317 -4.835502 -5.6162755 -4.833486 -4.0567446 -453.03317 0 1940400 -453.03317 -453.03317 -0.80381519 -0.51436583 -0.40743231 -1.4896474 -453.03317 0 1940500 -453.03317 -453.03317 0.0057873718 -0.0068880462 -0.017421842 0.041672003 -453.03317 0 1940600 -453.03317 -453.03317 0.0052997801 0.0048160885 0.0051968168 0.0058864351 -453.03317 0 1940700 -453.03317 -453.03317 0.00014954933 0.00029968843 0.00055006562 -0.00040110605 -453.03317 0 1940800 -453.03317 -453.03317 1.6759992e-06 1.1057838e-06 1.1368473e-06 2.7853666e-06 -453.03317 0 1940900 -453.03317 -453.03317 2.282813e-08 7.9455099e-08 1.9791436e-09 -1.2949853e-08 -453.03317 0 1941000 -453.03317 -453.03317 1.0319522e-08 1.0496842e-08 1.4359169e-08 6.1025554e-09 -453.03317 0 1941069 -453.03317 -453.03317 -7.7758967e-09 -2.130264e-08 -6.6942751e-09 4.6692248e-09 -453.03317 0 Loop time of 1.30356 on 1 procs for 940 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 = -453.032982281 -453.033169881 -453.033169881 Force two-norm initial, final = 0.448184 2.58275e-11 Force max component initial, final = 0.427147 2.26392e-11 Final line search alpha, max atom move = 1 2.26392e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0621 | 1.0621 | 1.0621 | 0.0 | 81.48 Neigh | 0.04341 | 0.04341 | 0.04341 | 0.0 | 3.33 Comm | 0.050323 | 0.050323 | 0.050323 | 0.0 | 3.86 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.08 Other | | 0.1465 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1941069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941069 -453.03175 -453.03175 -185.01492 -327.25897 -103.90613 -123.87966 -453.03175 0 1941100 -453.03204 -453.03204 5.3700745 11.906959 3.3813358 0.82192895 -453.03204 0 1941200 -453.03205 -453.03205 2.4752513 2.2009818 2.2628271 2.9619451 -453.03205 0 1941300 -453.03205 -453.03205 -0.18842467 0.22002411 -0.39883802 -0.38646012 -453.03205 0 1941400 -453.03205 -453.03205 -0.070521058 -0.07888169 -0.10832362 -0.024357862 -453.03205 0 1941500 -453.03205 -453.03205 0.026201783 0.021854057 -0.010084334 0.066835626 -453.03205 0 1941556 -453.03205 -453.03205 0.00066306662 0.0023296004 -0.00030613424 -3.42663e-05 -453.03205 0 Loop time of 0.77945 on 1 procs for 487 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 = -453.03174501 -453.032047684 -453.032047684 Force two-norm initial, final = 0.394371 2.84443e-06 Force max component initial, final = 0.347695 2.47536e-06 Final line search alpha, max atom move = 1 2.47536e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59469 | 0.59469 | 0.59469 | 0.0 | 76.30 Neigh | 0.069376 | 0.069376 | 0.069376 | 0.0 | 8.90 Comm | 0.025304 | 0.025304 | 0.025304 | 0.0 | 3.25 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.06 Other | | 0.08952 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941556 -453.0352 -453.0352 -237.28149 -392.03113 -161.06593 -158.74743 -453.0352 0 1941600 -453.03576 -453.03576 -48.468708 -34.769004 -34.978578 -75.658542 -453.03576 0 1941700 -453.03578 -453.03578 -1.6071812 -0.35712777 -4.2710953 -0.19332066 -453.03578 0 1941800 -453.03578 -453.03578 -6.9356312 -6.2241637 -7.9559339 -6.6267961 -453.03578 0 1941900 -453.03578 -453.03578 0.10290803 0.085650938 0.45564171 -0.23256855 -453.03578 0 1942000 -453.03578 -453.03578 0.38778738 0.65324956 -0.92488501 1.4349976 -453.03578 0 1942100 -453.03578 -453.03578 0.014897295 0.033075289 -0.0057658993 0.017382495 -453.03578 0 1942200 -453.03578 -453.03578 0.00060458731 -0.0014742789 0.0050955114 -0.0018074706 -453.03578 0 1942300 -453.03578 -453.03578 -0.0002155294 -0.00016057713 -0.0002612262 -0.00022478488 -453.03578 0 1942400 -453.03578 -453.03578 5.032514e-07 5.4971934e-07 4.7729729e-07 4.8273756e-07 -453.03578 0 1942500 -453.03578 -453.03578 -3.729716e-08 -6.1471304e-08 1.2457449e-08 -6.2877625e-08 -453.03578 0 1942502 -453.03578 -453.03578 -1.2563121e-08 -7.8650998e-09 -1.2403411e-08 -1.7420851e-08 -453.03578 0 Loop time of 1.1818 on 1 procs for 946 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 = -453.035197695 -453.035780186 -453.035780186 Force two-norm initial, final = 0.4913 2.90357e-11 Force max component initial, final = 0.41647 1.85039e-11 Final line search alpha, max atom move = 1 1.85039e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9222 | 0.9222 | 0.9222 | 0.0 | 78.03 Neigh | 0.10805 | 0.10805 | 0.10805 | 0.0 | 9.14 Comm | 0.027818 | 0.027818 | 0.027818 | 0.0 | 2.35 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.08 Other | | 0.1225 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 136 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942502 -453.05208 -453.05208 -181.18034 -304.69058 -166.29444 -72.556013 -453.05208 0 1942600 -453.05266 -453.05266 0.88969508 -0.87036538 2.4430231 1.0964275 -453.05266 0 1942700 -453.05266 -453.05266 -0.068043477 -0.16214683 0.26094053 -0.30292413 -453.05266 0 1942800 -453.05266 -453.05266 0.17783628 0.14751848 0.20707321 0.17891715 -453.05266 0 1942900 -453.05266 -453.05266 0.011114613 -0.0077636105 0.032646676 0.0084607747 -453.05266 0 1943000 -453.05266 -453.05266 0.0051786923 0.011240972 0.00095435246 0.0033407527 -453.05266 0 1943100 -453.05266 -453.05266 0.0024499453 0.002615105 0.0018727692 0.0028619617 -453.05266 0 1943200 -453.05266 -453.05266 0.0029143444 -0.0016156548 0.005976762 0.004381926 -453.05266 0 1943300 -453.05266 -453.05266 1.436521e-05 -3.0469619e-06 -2.4622937e-05 7.0765531e-05 -453.05266 0 1943400 -453.05266 -453.05266 4.4672765e-06 3.1600408e-06 -1.694315e-06 1.1936104e-05 -453.05266 0 1943500 -453.05266 -453.05266 9.9590372e-09 -2.3228909e-08 2.7037229e-08 2.6068791e-08 -453.05266 0 1943600 -453.05266 -453.05266 -1.1745587e-08 -5.286312e-08 8.515099e-08 -6.752463e-08 -453.05266 0 1943663 -453.05266 -453.05266 8.8486982e-09 1.8817278e-08 -9.4674466e-09 1.7196263e-08 -453.05266 0 Loop time of 1.6668 on 1 procs for 1161 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 = -453.052083661 -453.052659168 -453.052659168 Force two-norm initial, final = 0.391946 3.83722e-11 Force max component initial, final = 0.323642 1.99892e-11 Final line search alpha, max atom move = 1 1.99892e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3776 | 1.3776 | 1.3776 | 0.0 | 82.65 Neigh | 0.085525 | 0.085525 | 0.085525 | 0.0 | 5.13 Comm | 0.040778 | 0.040778 | 0.040778 | 0.0 | 2.45 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.07 Other | | 0.1614 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 90 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 : 1943663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943663 -453.07484 -453.07484 36.155801 -4.9511447 -115.21177 228.63031 -453.07484 0 1943700 -453.07523 -453.07523 6.3874963 1.7573706 12.485223 4.9198951 -453.07523 0 1943800 -453.07525 -453.07525 -2.7956008 0.21288755 0.54129853 -9.1409885 -453.07525 0 1943900 -453.07526 -453.07526 -0.6352701 -1.3801253 0.1221015 -0.64778646 -453.07526 0 1944000 -453.07526 -453.07526 0.28698105 0.90011549 0.27471206 -0.31388442 -453.07526 0 1944100 -453.07526 -453.07526 -0.26953948 -0.37320592 -0.12433187 -0.31108067 -453.07526 0 1944200 -453.07526 -453.07526 0.027121675 0.011255482 0.073570724 -0.0034611814 -453.07526 0 1944282 -453.07526 -453.07526 0.038670322 0.041068144 0.038882239 0.036060582 -453.07526 0 Loop time of 0.892474 on 1 procs for 619 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 = -453.074835166 -453.075259337 -453.075259337 Force two-norm initial, final = 0.286066 7.32533e-05 Force max component initial, final = 0.242826 4.36207e-05 Final line search alpha, max atom move = 1 4.36207e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67311 | 0.67311 | 0.67311 | 0.0 | 75.42 Neigh | 0.052338 | 0.052338 | 0.052338 | 0.0 | 5.86 Comm | 0.052387 | 0.052387 | 0.052387 | 0.0 | 5.87 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.08 Other | | 0.1138 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1944282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944282 -453.10061 -453.10061 218.08217 184.04128 -99.455577 569.66081 -453.10061 0 1944300 -453.10142 -453.10142 8.6064555 34.39007 45.373016 -53.94372 -453.10142 0 1944400 -453.10169 -453.10169 -3.015931 -0.85283949 0.15167225 -8.3466256 -453.10169 0 1944500 -453.1017 -453.1017 -7.3028267 -2.6206608 -6.4280693 -12.85975 -453.1017 0 1944600 -453.1017 -453.1017 -1.1508084 -1.0560044 -0.86637952 -1.5300412 -453.1017 0 1944700 -453.1017 -453.1017 -0.54827584 -0.30660888 -0.18564652 -1.1525721 -453.1017 0 1944800 -453.1017 -453.1017 2.0470322 2.4116874 2.5234009 1.2060082 -453.1017 0 1944900 -453.1017 -453.1017 -0.033337471 -0.27564499 0.0040249422 0.17160763 -453.1017 0 1945000 -453.1017 -453.1017 0.016057694 0.053212543 0.0468157 -0.05185516 -453.1017 0 1945100 -453.1017 -453.1017 0.016018844 0.0092335313 0.029763445 0.0090595551 -453.1017 0 1945200 -453.1017 -453.1017 -0.042444888 -0.023780687 -0.047277041 -0.056276934 -453.1017 0 1945300 -453.1017 -453.1017 -0.00084081638 -0.00017788284 -0.0039391831 0.0015946168 -453.1017 0 1945358 -453.1017 -453.1017 5.7107514e-05 0.00033075192 -0.00020547053 4.6041157e-05 -453.1017 0 Loop time of 1.29098 on 1 procs for 1076 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 = -453.100609315 -453.101703701 -453.101703701 Force two-norm initial, final = 0.650625 1.04669e-06 Force max component initial, final = 0.605048 3.51313e-07 Final line search alpha, max atom move = 1 3.51313e-07 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0407 | 1.0407 | 1.0407 | 0.0 | 80.61 Neigh | 0.11533 | 0.11533 | 0.11533 | 0.0 | 8.93 Comm | 0.03665 | 0.03665 | 0.03665 | 0.0 | 2.84 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.09 Other | | 0.0969 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 245 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1945358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945358 -453.12311 -453.12311 -606.0996 -297.47945 -234.14892 -1286.6704 -453.12311 0 1945400 -453.1286 -453.1286 -5.0061292 -31.784427 -11.107368 27.873407 -453.1286 0 1945500 -453.12943 -453.12943 -16.461852 -39.2077 -63.127031 52.949175 -453.12943 0 1945600 -453.12961 -453.12961 0.67634875 1.3897823 0.30852034 0.3307436 -453.12961 0 1945700 -453.12961 -453.12961 1.6741704 2.7026808 2.5172223 -0.19739177 -453.12961 0 1945800 -453.12961 -453.12961 0.62757251 0.10038228 0.96577327 0.81656198 -453.12961 0 1945900 -453.12961 -453.12961 -0.012223947 -0.021432007 -0.064062693 0.048822858 -453.12961 0 1946000 -453.12961 -453.12961 0.010730165 -0.0015448285 0.035714355 -0.0019790311 -453.12961 0 1946100 -453.12961 -453.12961 -4.7482769e-06 -0.00022993032 0.00021375895 1.926535e-06 -453.12961 0 1946133 -453.12961 -453.12961 -3.4793603e-06 3.1013448e-05 -6.2583876e-05 2.1132347e-05 -453.12961 0 Loop time of 1.45121 on 1 procs for 775 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 = -453.123113744 -453.129613214 -453.129613214 Force two-norm initial, final = 1.43743 1.20005e-07 Force max component initial, final = 1.36673 6.64262e-08 Final line search alpha, max atom move = 1 6.64262e-08 Iterations, force evaluations = 775 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 72.43 Neigh | 0.23796 | 0.23796 | 0.23796 | 0.0 | 16.40 Comm | 0.027719 | 0.027719 | 0.027719 | 0.0 | 1.91 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.05 Other | | 0.1336 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 245 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946133 -453.15584 -453.15584 -135.20428 85.395563 -170.46283 -320.54556 -453.15584 0 1946200 -453.15635 -453.15635 2.1961001 0.75955058 -0.41973643 6.2484863 -453.15635 0 1946300 -453.15638 -453.15638 0.22147534 -5.5718611 -6.8339083 13.070195 -453.15638 0 1946400 -453.15639 -453.15639 -0.30686045 1.0137517 2.6213504 -4.5556835 -453.15639 0 1946500 -453.15639 -453.15639 -0.078555691 -0.06631552 -0.82916681 0.65981525 -453.15639 0 1946600 -453.15639 -453.15639 0.6539724 0.7398392 0.6190241 0.6030539 -453.15639 0 1946700 -453.15639 -453.15639 -0.074486642 -0.11199216 0.044644341 -0.1561121 -453.15639 0 1946800 -453.15639 -453.15639 -0.00014918696 -0.0018753107 0.0049434912 -0.0035157415 -453.15639 0 1946900 -453.15639 -453.15639 -2.4696636e-05 -1.2951166e-05 7.1833553e-06 -6.8322099e-05 -453.15639 0 1947000 -453.15639 -453.15639 5.6998557e-06 1.0695594e-05 1.0149689e-05 -3.7457162e-06 -453.15639 0 1947100 -453.15639 -453.15639 4.1406793e-08 -1.3733226e-07 -1.4682332e-07 4.0837596e-07 -453.15639 0 1947200 -453.15639 -453.15639 -8.7910725e-08 -3.1513944e-08 -1.0764693e-07 -1.245713e-07 -453.15639 0 1947300 -453.15639 -453.15639 2.8348065e-08 3.3690333e-08 1.1351794e-08 4.0002066e-08 -453.15639 0 1947336 -453.15639 -453.15639 -3.6819065e-09 -6.0012066e-09 -2.4316329e-09 -2.6128799e-09 -453.15639 0 Loop time of 1.40645 on 1 procs for 1203 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 = -453.155844132 -453.156390149 -453.156390149 Force two-norm initial, final = 0.403251 8.24056e-12 Force max component initial, final = 0.340349 6.3702e-12 Final line search alpha, max atom move = 1 6.3702e-12 Iterations, force evaluations = 1203 2413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0887 | 1.0887 | 1.0887 | 0.0 | 77.41 Neigh | 0.12734 | 0.12734 | 0.12734 | 0.0 | 9.05 Comm | 0.071642 | 0.071642 | 0.071642 | 0.0 | 5.09 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.09 Other | | 0.1173 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 224 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1947336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947336 -453.16968 -453.16968 86.521105 258.23911 -117.75331 119.07751 -453.16968 0 1947400 -453.16986 -453.16986 -36.018801 -58.746509 14.713229 -64.023124 -453.16986 0 1947500 -453.1699 -453.1699 4.7797488 2.6550804 9.0294897 2.6546764 -453.1699 0 1947600 -453.16991 -453.16991 -17.341034 -17.825445 -11.196658 -23.000998 -453.16991 0 1947700 -453.16992 -453.16992 0.61134596 -0.35808446 -0.54494073 2.7370631 -453.16992 0 1947800 -453.16992 -453.16992 7.8366727 9.5930525 9.2939532 4.6230124 -453.16992 0 1947900 -453.16993 -453.16993 0.48268523 2.959168 1.8354878 -3.3466002 -453.16993 0 1948000 -453.16993 -453.16993 -11.852678 -4.0196114 -16.269419 -15.269002 -453.16993 0 1948100 -453.16994 -453.16994 0.18860154 -0.10102509 -0.68493685 1.3517666 -453.16994 0 1948200 -453.16995 -453.16995 -0.89063583 -0.72872249 -1.0376064 -0.90557859 -453.16995 0 1948300 -453.16995 -453.16995 0.33841208 -0.050093789 0.83658238 0.22874766 -453.16995 0 1948400 -453.16995 -453.16995 -0.011389099 0.066161832 -0.20801861 0.10768948 -453.16995 0 1948500 -453.16995 -453.16995 0.043027718 0.032148426 0.12294252 -0.026007789 -453.16995 0 1948575 -453.16995 -453.16995 0.11251696 0.15663359 0.11396834 0.066948963 -453.16995 0 Loop time of 1.20088 on 1 procs for 1239 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 = -453.169684494 -453.169946004 -453.169946004 Force two-norm initial, final = 0.32761 0.000239903 Force max component initial, final = 0.274172 0.000166296 Final line search alpha, max atom move = 1 0.000166296 Iterations, force evaluations = 1239 2503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91832 | 0.91832 | 0.91832 | 0.0 | 76.47 Neigh | 0.15043 | 0.15043 | 0.15043 | 0.0 | 12.53 Comm | 0.03851 | 0.03851 | 0.03851 | 0.0 | 3.21 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.10 Other | | 0.09223 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 354 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948575 -453.17193 -453.17193 24.545307 245.5785 -112.95058 -58.992006 -453.17193 0 1948600 -453.17286 -453.17286 -78.445448 -39.171952 -64.146388 -132.018 -453.17286 0 1948700 -453.17359 -453.17359 -25.20279 -16.048899 -12.519935 -47.039537 -453.17359 0 1948800 -453.17372 -453.17372 41.323507 31.127942 23.633447 69.209132 -453.17372 0 1948900 -453.17383 -453.17383 16.655141 25.627419 30.045001 -5.7069974 -453.17383 0 1949000 -453.17399 -453.17399 0.94325756 3.2766081 4.3926623 -4.8394978 -453.17399 0 1949100 -453.17399 -453.17399 0.44210427 -0.59696774 -1.7654911 3.6887716 -453.17399 0 1949200 -453.17399 -453.17399 -1.7170583 -0.47235043 -1.7939912 -2.8848334 -453.17399 0 1949300 -453.17399 -453.17399 -0.8138637 -0.14147373 0.18612046 -2.4862378 -453.17399 0 1949400 -453.17399 -453.17399 0.059858622 0.051596832 -0.12210185 0.25008089 -453.17399 0 1949447 -453.17399 -453.17399 -0.028026949 -0.023977862 -0.018549639 -0.041553348 -453.17399 0 Loop time of 1.11836 on 1 procs for 872 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 = -453.171933832 -453.173992663 -453.173992663 Force two-norm initial, final = 0.302712 6.17752e-05 Force max component initial, final = 0.26077 4.41201e-05 Final line search alpha, max atom move = 1 4.41201e-05 Iterations, force evaluations = 872 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6935 | 0.6935 | 0.6935 | 0.0 | 62.01 Neigh | 0.28941 | 0.28941 | 0.28941 | 0.0 | 25.88 Comm | 0.049827 | 0.049827 | 0.049827 | 0.0 | 4.46 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.08 Other | | 0.0846 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 584 Dangerous builds = 461 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949447 -453.16222 -453.16222 -172.20117 86.764028 -81.291581 -522.07595 -453.16222 0 1949500 -453.16295 -453.16295 28.913615 23.945315 50.885234 11.910296 -453.16295 0 1949600 -453.16308 -453.16308 1.2931911 -14.785271 7.8679741 10.796871 -453.16308 0 1949700 -453.1631 -453.1631 0.45353154 -1.1475305 -1.6337138 4.1418389 -453.1631 0 1949800 -453.16311 -453.16311 0.97684924 2.2648101 2.5683397 -1.9026021 -453.16311 0 1949900 -453.16311 -453.16311 0.048589314 1.2541607 -0.75000207 -0.35839067 -453.16311 0 1950000 -453.16311 -453.16311 0.0020177519 0.16155789 0.44485496 -0.6003596 -453.16311 0 1950100 -453.16311 -453.16311 0.16275544 0.3966768 0.083817956 0.0077715732 -453.16311 0 1950200 -453.16311 -453.16311 -0.0040109189 0.054476429 0.046378743 -0.11288793 -453.16311 0 1950300 -453.16311 -453.16311 -0.0086763984 -0.0065935869 -0.0011194356 -0.018316173 -453.16311 0 1950400 -453.16311 -453.16311 -0.015065603 -0.0048379708 0.0044233005 -0.04478214 -453.16311 0 1950500 -453.16311 -453.16311 -0.0085618366 -0.0061161558 -0.0065334706 -0.013035883 -453.16311 0 1950554 -453.16311 -453.16311 0.00049780148 0.0079143402 0.001866848 -0.0082877838 -453.16311 0 Loop time of 1.04479 on 1 procs for 1107 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 = -453.162220516 -453.163109309 -453.163109309 Force two-norm initial, final = 0.573791 1.30488e-05 Force max component initial, final = 0.554445 8.8042e-06 Final line search alpha, max atom move = 1 8.8042e-06 Iterations, force evaluations = 1107 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7964 | 0.7964 | 0.7964 | 0.0 | 76.23 Neigh | 0.12892 | 0.12892 | 0.12892 | 0.0 | 12.34 Comm | 0.034632 | 0.034632 | 0.034632 | 0.0 | 3.31 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.10 Other | | 0.08356 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 326 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950554 -453.12975 -453.12975 149.43598 256.25878 59.114741 132.93442 -453.12975 0 1950600 -453.13064 -453.13064 7.9233393 1.5967312 3.653323 18.519964 -453.13064 0 1950700 -453.13065 -453.13065 -0.41816347 -1.4151794 -1.6324294 1.7931184 -453.13065 0 1950800 -453.13065 -453.13065 -1.3208341 0.86887568 1.7938184 -6.6251964 -453.13065 0 1950900 -453.13066 -453.13066 1.4233282 2.5958062 1.4944058 0.17977268 -453.13066 0 1951000 -453.13066 -453.13066 1.2415362 4.0453066 -0.98849055 0.66779261 -453.13066 0 1951100 -453.13066 -453.13066 0.039571868 0.08444752 0.031072418 0.0031956677 -453.13066 0 1951123 -453.13066 -453.13066 -0.024484227 -0.023807823 -0.012365358 -0.037279499 -453.13066 0 Loop time of 0.497046 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.129750561 -453.130655966 -453.130655966 Force two-norm initial, final = 0.341108 5.06563e-05 Force max component initial, final = 0.272115 3.95891e-05 Final line search alpha, max atom move = 1 3.95891e-05 Iterations, force evaluations = 569 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37471 | 0.37471 | 0.37471 | 0.0 | 75.39 Neigh | 0.059378 | 0.059378 | 0.059378 | 0.0 | 11.95 Comm | 0.01774 | 0.01774 | 0.01774 | 0.0 | 3.57 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.12 Other | | 0.04452 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1951123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951123 -453.07721 -453.07721 445.92029 478.30735 303.62025 555.83329 -453.07721 0 1951200 -453.08006 -453.08006 49.628992 28.490907 22.490833 97.905235 -453.08006 0 1951300 -453.0801 -453.0801 -12.63335 -7.4195238 -6.6274597 -23.853066 -453.0801 0 1951400 -453.08012 -453.08012 -0.46276554 -0.21036593 -1.0875043 -0.090426375 -453.08012 0 1951500 -453.08012 -453.08012 1.0490264 1.0024426 0.94678944 1.1978471 -453.08012 0 1951600 -453.08012 -453.08012 -0.90361465 -1.2065228 -0.59132242 -0.91299871 -453.08012 0 1951700 -453.08012 -453.08012 -0.90758273 2.4567202 -3.0511074 -2.128361 -453.08012 0 1951800 -453.08012 -453.08012 0.040456611 0.23924941 0.081537742 -0.19941732 -453.08012 0 1951900 -453.08012 -453.08012 -0.02708317 -0.077144691 0.026198516 -0.030303336 -453.08012 0 1952000 -453.08012 -453.08012 -0.020297822 -0.0039047199 -0.032465339 -0.024523408 -453.08012 0 1952012 -453.08012 -453.08012 -0.01581 -0.02626154 0.0040337606 -0.025202219 -453.08012 0 Loop time of 1.09243 on 1 procs for 889 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 = -453.077207357 -453.080116713 -453.080116713 Force two-norm initial, final = 0.871621 4.0705e-05 Force max component initial, final = 0.590273 2.78934e-05 Final line search alpha, max atom move = 1 2.78934e-05 Iterations, force evaluations = 889 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83954 | 0.83954 | 0.83954 | 0.0 | 76.85 Neigh | 0.14594 | 0.14594 | 0.14594 | 0.0 | 13.36 Comm | 0.028013 | 0.028013 | 0.028013 | 0.0 | 2.56 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.08 Other | | 0.07793 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 240 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952012 -453.01316 -453.01316 283.63585 100.82963 127.89296 622.18494 -453.01316 0 1952100 -453.01598 -453.01598 30.882255 31.212758 19.461957 41.972051 -453.01598 0 1952200 -453.01602 -453.01602 6.8114861 9.2847726 9.492352 1.6573335 -453.01602 0 1952300 -453.01602 -453.01602 1.23921 1.8249262 0.39240676 1.5002969 -453.01602 0 1952400 -453.01602 -453.01602 0.15635627 0.27743115 0.30728242 -0.11564475 -453.01602 0 1952500 -453.01602 -453.01602 -0.44376383 -1.5332663 -4.6566126 4.8585874 -453.01602 0 1952600 -453.01602 -453.01602 -0.09920741 0.021864785 -0.34622996 0.026742944 -453.01602 0 1952700 -453.01602 -453.01602 -0.14218786 -0.21403521 -0.044600439 -0.16792793 -453.01602 0 1952800 -453.01602 -453.01602 0.00064685151 0.00047757373 0.00067196134 0.00079101948 -453.01602 0 1952900 -453.01602 -453.01602 0.00029874468 0.00057764093 6.2586125e-05 0.00025600698 -453.01602 0 1953000 -453.01602 -453.01602 -1.420628e-07 -1.7128552e-06 1.7503028e-06 -4.6363608e-07 -453.01602 0 1953100 -453.01602 -453.01602 -4.508986e-06 -3.8284302e-06 -4.8527846e-06 -4.8457431e-06 -453.01602 0 1953114 -453.01602 -453.01602 -1.9543182e-06 7.9593938e-07 -1.8658336e-06 -4.7930603e-06 -453.01602 0 Loop time of 1.0182 on 1 procs for 1102 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 = -453.013158556 -453.016024066 -453.016024066 Force two-norm initial, final = 0.717062 5.55927e-09 Force max component initial, final = 0.660905 5.09046e-09 Final line search alpha, max atom move = 1 5.09046e-09 Iterations, force evaluations = 1102 2211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80241 | 0.80241 | 0.80241 | 0.0 | 78.81 Neigh | 0.077602 | 0.077602 | 0.077602 | 0.0 | 7.62 Comm | 0.030852 | 0.030852 | 0.030852 | 0.0 | 3.03 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.10 Other | | 0.1061 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 172 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953114 -452.93167 -452.93167 372.75899 102.15961 224.44841 791.66896 -452.93167 0 1953200 -452.93564 -452.93564 -6.1854549 1.2290261 3.3361277 -23.121518 -452.93564 0 1953300 -452.93579 -452.93579 -0.87491493 -2.7641043 -4.1697254 4.309085 -452.93579 0 1953400 -452.9358 -452.9358 0.35404262 0.48990205 0.31012578 0.26210004 -452.9358 0 1953500 -452.9358 -452.9358 -1.2639923 0.60323714 -1.215107 -3.1801071 -452.9358 0 1953600 -452.9358 -452.9358 2.4020197 3.5063033 1.835796 1.8639597 -452.9358 0 1953700 -452.9358 -452.9358 1.1133913 1.7982801 -0.053992017 1.5958859 -452.9358 0 1953800 -452.9358 -452.9358 -0.020451827 -0.051045918 0.025287222 -0.035596786 -452.9358 0 1953900 -452.9358 -452.9358 0.0043294141 0.0039747854 0.0067000564 0.0023134004 -452.9358 0 1953960 -452.9358 -452.9358 3.8681365e-05 3.0393864e-05 7.657723e-05 9.0730003e-06 -452.9358 0 Loop time of 1.31389 on 1 procs for 846 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 = -452.931672857 -452.935800312 -452.935800312 Force two-norm initial, final = 0.916344 1.47938e-07 Force max component initial, final = 0.841071 8.13694e-08 Final line search alpha, max atom move = 1 8.13694e-08 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0591 | 1.0591 | 1.0591 | 0.0 | 80.61 Neigh | 0.10774 | 0.10774 | 0.10774 | 0.0 | 8.20 Comm | 0.02858 | 0.02858 | 0.02858 | 0.0 | 2.18 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.07 Other | | 0.1175 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 260 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953960 -452.84399 -452.84399 464.67214 121.20767 339.83727 932.97149 -452.84399 0 1954000 -452.84908 -452.84908 -21.626001 8.2788613 34.385216 -107.54208 -452.84908 0 1954100 -452.84955 -452.84955 -17.356969 -22.519611 -17.907919 -11.643376 -452.84955 0 1954200 -452.84969 -452.84969 2.5110269 22.289776 0.18843777 -14.945134 -452.84969 0 1954300 -452.84969 -452.84969 2.5259098 2.7625123 -1.0715621 5.8867792 -452.84969 0 1954400 -452.84969 -452.84969 -0.018870042 -6.2932992 6.2910296 -0.054340534 -452.84969 0 1954500 -452.84969 -452.84969 -0.23246572 -0.12821958 -0.46553928 -0.1036383 -452.84969 0 1954600 -452.84969 -452.84969 -1.1367627 -1.5789921 -0.53395881 -1.2973373 -452.84969 0 1954700 -452.84969 -452.84969 0.0027853185 0.0026835599 0.0092081823 -0.0035357867 -452.84969 0 1954800 -452.84969 -452.84969 0.0014475473 0.0036281885 0.0021589933 -0.0014445399 -452.84969 0 1954835 -452.84969 -452.84969 -0.00053547108 -0.00079414543 -0.0010854028 0.00027313504 -452.84969 0 Loop time of 1.69379 on 1 procs for 875 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 = -452.84399202 -452.849694586 -452.849694586 Force two-norm initial, final = 1.09784 1.52287e-06 Force max component initial, final = 0.991417 1.15363e-06 Final line search alpha, max atom move = 1 1.15363e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2283 | 1.2283 | 1.2283 | 0.0 | 72.52 Neigh | 0.25502 | 0.25502 | 0.25502 | 0.0 | 15.06 Comm | 0.043868 | 0.043868 | 0.043868 | 0.0 | 2.59 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.05 Other | | 0.1655 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 302 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1954835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954835 -452.76464 -452.76464 741.3455 375.1859 639.50179 1209.3488 -452.76464 0 1954900 -452.77325 -452.77325 -0.1844691 -3.300365 -11.936982 14.683939 -452.77325 0 1955000 -452.7736 -452.7736 0.34773244 -0.28891075 -1.024488 2.356596 -452.7736 0 1955100 -452.77361 -452.77361 2.8543242 -2.7903555 4.2564481 7.09688 -452.77361 0 1955200 -452.77361 -452.77361 -1.2116237 -1.273644 -1.343722 -1.0175051 -452.77361 0 1955300 -452.77362 -452.77362 -4.770586 -3.4052245 -5.0061568 -5.9003767 -452.77362 0 1955400 -452.77362 -452.77362 0.23834998 0.24707835 0.18938725 0.27858434 -452.77362 0 1955500 -452.77362 -452.77362 -0.02938934 -0.038608497 -0.0031399978 -0.046419525 -452.77362 0 1955600 -452.77362 -452.77362 0.0072362439 0.023063618 -0.007634166 0.0062792802 -452.77362 0 1955609 -452.77362 -452.77362 -0.0071823286 0.00057122213 -0.012281938 -0.0098362702 -452.77362 0 Loop time of 1.35518 on 1 procs for 774 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 = -452.764642821 -452.77361596 -452.77361596 Force two-norm initial, final = 1.54085 1.72269e-05 Force max component initial, final = 1.28556 1.30598e-05 Final line search alpha, max atom move = 1 1.30598e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0151 | 1.0151 | 1.0151 | 0.0 | 74.91 Neigh | 0.16479 | 0.16479 | 0.16479 | 0.0 | 12.16 Comm | 0.068737 | 0.068737 | 0.068737 | 0.0 | 5.07 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.06 Other | | 0.1056 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 212 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955609 -452.70559 -452.70559 363.18546 142.2486 98.645362 848.66243 -452.70559 0 1955700 -452.7107 -452.7107 -112.62661 -72.670402 -153.57826 -111.63117 -452.7107 0 1955800 -452.71093 -452.71093 1.7766719 -6.7982741 -7.7011037 19.829394 -452.71093 0 1955900 -452.71097 -452.71097 -2.0374013 -1.7082491 -2.0718651 -2.3320898 -452.71097 0 1956000 -452.71098 -452.71098 0.063607364 -2.43667 -0.81364069 3.4411328 -452.71098 0 1956100 -452.71099 -452.71099 4.519428 1.2897309 2.3866436 9.8819096 -452.71099 0 1956200 -452.71099 -452.71099 0.74320743 0.48372747 1.0352543 0.71064057 -452.71099 0 1956279 -452.71099 -452.71099 -0.07999691 -0.066944782 -0.065778566 -0.10726738 -452.71099 0 Loop time of 0.820584 on 1 procs for 670 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 = -452.705586975 -452.710985595 -452.710985595 Force two-norm initial, final = 0.948407 0.000156544 Force max component initial, final = 0.902575 0.000114045 Final line search alpha, max atom move = 1 0.000114045 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55571 | 0.55571 | 0.55571 | 0.0 | 67.72 Neigh | 0.1733 | 0.1733 | 0.1733 | 0.0 | 21.12 Comm | 0.027618 | 0.027618 | 0.027618 | 0.0 | 3.37 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.08 Other | | 0.06316 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 402 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1956279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956279 -452.64824 -452.64824 195.16336 71.112873 120.70393 393.67327 -452.64824 0 1956300 -452.64974 -452.64974 1.0149487 25.573763 21.943885 -44.472802 -452.64974 0 1956400 -452.6499 -452.6499 15.684872 -2.0672536 -3.2409328 52.362804 -452.6499 0 1956500 -452.64991 -452.64991 0.68601515 0.76620421 1.8115207 -0.5196794 -452.64991 0 1956600 -452.64991 -452.64991 -0.078504235 -0.37934843 -0.25437058 0.3982063 -452.64991 0 1956700 -452.64991 -452.64991 1.0969904 1.2032355 0.98868686 1.0990488 -452.64991 0 1956800 -452.64991 -452.64991 -0.0082232575 -0.020978361 -0.058455031 0.054763619 -452.64991 0 1956900 -452.64991 -452.64991 -0.0056420848 0.0027973839 -0.014739568 -0.00498407 -452.64991 0 Loop time of 0.691524 on 1 procs for 621 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 = -452.648236267 -452.649914461 -452.649914461 Force two-norm initial, final = 0.475781 2.49867e-05 Force max component initial, final = 0.418809 1.56823e-05 Final line search alpha, max atom move = 1 1.56823e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52945 | 0.52945 | 0.52945 | 0.0 | 76.56 Neigh | 0.091825 | 0.091825 | 0.091825 | 0.0 | 13.28 Comm | 0.018201 | 0.018201 | 0.018201 | 0.0 | 2.63 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.08 Other | | 0.05136 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 167 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1956900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956900 -452.59245 -452.59245 27.623007 -124.31413 -179.22835 386.4115 -452.59245 0 1957000 -452.59336 -452.59336 -2.0295473 7.1944898 -13.501125 0.21799282 -452.59336 0 1957100 -452.59337 -452.59337 -5.958818 -8.2701096 -8.2393091 -1.3670353 -452.59337 0 1957200 -452.59337 -452.59337 -0.22661994 7.8132448 -0.66680169 -7.8263029 -452.59337 0 1957300 -452.59337 -452.59337 0.045310314 -0.32386704 -0.27292447 0.73272245 -452.59337 0 1957400 -452.59337 -452.59337 -0.41882667 -0.84130122 0.42277647 -0.83795524 -452.59337 0 1957451 -452.59337 -452.59337 0.0055757915 0.016683918 -0.002250757 0.0022942138 -452.59337 0 Loop time of 0.474511 on 1 procs for 551 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 = -452.592447194 -452.593368386 -452.593368386 Force two-norm initial, final = 0.485901 1.98291e-05 Force max component initial, final = 0.411141 1.77541e-05 Final line search alpha, max atom move = 1 1.77541e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35643 | 0.35643 | 0.35643 | 0.0 | 75.11 Neigh | 0.05904 | 0.05904 | 0.05904 | 0.0 | 12.44 Comm | 0.016677 | 0.016677 | 0.016677 | 0.0 | 3.51 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.10 Other | | 0.04179 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 143 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957451 -452.54773 -452.54773 27.057666 -85.347328 -148.2593 314.77962 -452.54773 0 1957500 -452.54826 -452.54826 0.94668353 -1.7686046 -2.4006145 7.0092697 -452.54826 0 1957600 -452.54829 -452.54829 -0.61252461 -0.60250028 -1.0575944 -0.1774791 -452.54829 0 1957700 -452.54829 -452.54829 -0.15697032 -1.4681955 0.030080946 0.96720365 -452.54829 0 1957800 -452.54829 -452.54829 -3.6470204 -0.11110319 -5.8108952 -5.0190628 -452.54829 0 1957900 -452.54829 -452.54829 0.12421168 0.15073345 0.10539405 0.11650753 -452.54829 0 1958000 -452.54829 -452.54829 0.022360897 0.053802716 -0.0030933799 0.016373354 -452.54829 0 1958100 -452.54829 -452.54829 0.029271322 0.035864825 -0.022781042 0.074730183 -452.54829 0 1958200 -452.54829 -452.54829 0.042038561 0.016313317 0.041277701 0.068524664 -452.54829 0 1958227 -452.54829 -452.54829 0.0037328535 0.0025188606 0.0025801145 0.0060995855 -452.54829 0 Loop time of 0.651146 on 1 procs for 776 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 = -452.547730076 -452.54829253 -452.54829253 Force two-norm initial, final = 0.391807 8.7859e-06 Force max component initial, final = 0.334941 6.48907e-06 Final line search alpha, max atom move = 1 6.48907e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50191 | 0.50191 | 0.50191 | 0.0 | 77.08 Neigh | 0.065699 | 0.065699 | 0.065699 | 0.0 | 10.09 Comm | 0.022385 | 0.022385 | 0.022385 | 0.0 | 3.44 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.11 Other | | 0.06028 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 164 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958227 -452.51284 -452.51284 83.280444 14.36215 -39.171338 274.65052 -452.51284 0 1958300 -452.51324 -452.51324 -16.236159 -10.877084 -8.9722845 -28.859109 -452.51324 0 1958400 -452.51324 -452.51324 0.57461368 0.64542915 0.51646732 0.56194457 -452.51324 0 1958500 -452.51324 -452.51324 0.63491001 -1.100574 1.3856466 1.6196574 -452.51324 0 1958600 -452.51324 -452.51324 -0.11833679 -0.29512866 -0.10051612 0.040634397 -452.51324 0 1958700 -452.51324 -452.51324 0.030101313 0.021645458 0.034420231 0.034238251 -452.51324 0 1958800 -452.51324 -452.51324 0.01733452 0.019866919 0.025664033 0.0064726085 -452.51324 0 1958900 -452.51324 -452.51324 0.01679493 0.021293884 0.040934654 -0.011843749 -452.51324 0 1959000 -452.51324 -452.51324 3.9656718e-05 -0.0003058485 0.00010704499 0.00031777367 -452.51324 0 1959100 -452.51324 -452.51324 3.2580303e-05 -1.3466423e-05 0.00036763173 -0.0002564244 -452.51324 0 1959171 -452.51324 -452.51324 -1.1704853e-05 -1.3446711e-05 -1.4591289e-06 -2.0208718e-05 -452.51324 0 Loop time of 1.67597 on 1 procs for 944 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 = -452.512836801 -452.513244314 -452.513244314 Force two-norm initial, final = 0.305832 2.76631e-08 Force max component initial, final = 0.292252 2.15019e-08 Final line search alpha, max atom move = 1 2.15019e-08 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3479 | 1.3479 | 1.3479 | 0.0 | 80.42 Neigh | 0.10787 | 0.10787 | 0.10787 | 0.0 | 6.44 Comm | 0.028358 | 0.028358 | 0.028358 | 0.0 | 1.69 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.06 Other | | 0.1907 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 120 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 : 1959171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959171 -452.48907 -452.48907 172.87394 267.99523 -3.5241819 254.15077 -452.48907 0 1959200 -452.48942 -452.48942 49.938367 87.905449 -9.9815166 71.891169 -452.48942 0 1959300 -452.48945 -452.48945 -9.793634 -5.5816961 -8.7390604 -15.060145 -452.48945 0 1959400 -452.48945 -452.48945 -0.038076538 -0.036530948 -0.11906536 0.041366698 -452.48945 0 1959500 -452.48945 -452.48945 -0.038996029 0.0028959212 -0.13133544 0.011451435 -452.48945 0 1959600 -452.48945 -452.48945 -0.046477453 -0.012276806 -0.079524945 -0.04763061 -452.48945 0 1959700 -452.48945 -452.48945 -0.008166801 -0.021113668 0.0030799388 -0.0064666738 -452.48945 0 1959800 -452.48945 -452.48945 -0.00025844148 2.2445157e-05 -0.00034517744 -0.00045259215 -452.48945 0 1959900 -452.48945 -452.48945 -1.6328706e-06 -1.1653882e-06 5.1671747e-07 -4.249941e-06 -452.48945 0 1960000 -452.48945 -452.48945 -1.4811105e-07 -1.19852e-07 -2.3982138e-07 -8.4659779e-08 -452.48945 0 1960010 -452.48945 -452.48945 -1.8636305e-07 -1.9475262e-07 -1.1959634e-07 -2.447402e-07 -452.48945 0 Loop time of 1.03541 on 1 procs for 839 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 = -452.48907473 -452.489453056 -452.489453056 Force two-norm initial, final = 0.399717 3.5899e-10 Force max component initial, final = 0.285187 2.6045e-10 Final line search alpha, max atom move = 1 2.6045e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82607 | 0.82607 | 0.82607 | 0.0 | 79.78 Neigh | 0.041283 | 0.041283 | 0.041283 | 0.0 | 3.99 Comm | 0.025423 | 0.025423 | 0.025423 | 0.0 | 2.46 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.09 Other | | 0.1415 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960010 -452.48463 -452.48463 196.18565 401.00076 3.0302041 184.52598 -452.48463 0 1960100 -452.48486 -452.48486 14.834179 16.805409 12.795378 14.90175 -452.48486 0 1960200 -452.48487 -452.48487 0.093618332 0.097375146 0.2431169 -0.059637053 -452.48487 0 1960300 -452.48487 -452.48487 0.46298151 -0.57799653 -0.15976298 2.1267041 -452.48487 0 1960400 -452.48487 -452.48487 0.002502115 0.0077065415 0.00018722306 -0.00038741954 -452.48487 0 1960426 -452.48487 -452.48487 0.0064780033 0.0069597957 0.0041940976 0.0082801168 -452.48487 0 Loop time of 0.495441 on 1 procs for 416 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 = -452.484631292 -452.484869454 -452.484869454 Force two-norm initial, final = 0.47279 1.55289e-05 Force max component initial, final = 0.426768 8.81309e-06 Final line search alpha, max atom move = 1 8.81309e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31389 | 0.31389 | 0.31389 | 0.0 | 63.36 Neigh | 0.068711 | 0.068711 | 0.068711 | 0.0 | 13.87 Comm | 0.050057 | 0.050057 | 0.050057 | 0.0 | 10.10 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.07 Other | | 0.06235 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960426 -452.48664 -452.48664 -89.497979 -163.43048 -15.003296 -90.060163 -452.48664 0 1960500 -452.4867 -452.4867 -16.549602 -22.871984 -17.933577 -8.8432455 -452.4867 0 1960600 -452.4867 -452.4867 2.1167481 1.5552852 2.6684543 2.1265049 -452.4867 0 1960700 -452.4867 -452.4867 0.071492864 0.035703311 0.18680255 -0.0080272682 -452.4867 0 1960800 -452.4867 -452.4867 -0.22415064 -0.20767202 -0.2344509 -0.23032899 -452.4867 0 1960900 -452.4867 -452.4867 0.017174756 0.034302264 -0.026052278 0.043274281 -452.4867 0 1961000 -452.4867 -452.4867 0.069286075 0.076240262 0.02947364 0.10214432 -452.4867 0 1961100 -452.4867 -452.4867 0.011726894 0.014457184 0.006385681 0.014337816 -452.4867 0 1961120 -452.4867 -452.4867 0.01764481 0.011415704 0.02653962 0.014979108 -452.4867 0 Loop time of 0.592288 on 1 procs for 694 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 = -452.486636308 -452.486701701 -452.486701701 Force two-norm initial, final = 0.2013 3.66077e-05 Force max component initial, final = 0.17395 2.82446e-05 Final line search alpha, max atom move = 1 2.82446e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50672 | 0.50672 | 0.50672 | 0.0 | 85.55 Neigh | 0.014073 | 0.014073 | 0.014073 | 0.0 | 2.38 Comm | 0.017663 | 0.017663 | 0.017663 | 0.0 | 2.98 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.10 Other | | 0.05309 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 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 : 1961120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961120 -452.50646 -452.50646 -239.38494 -428.40814 -15.131308 -274.61538 -452.50646 0 1961200 -452.50693 -452.50693 4.066594 22.037369 -21.02416 11.186574 -452.50693 0 1961300 -452.50694 -452.50694 0.98686831 -1.3611924 7.122379 -2.8005817 -452.50694 0 1961400 -452.50694 -452.50694 -0.65495076 -1.2506187 -0.38863736 -0.3255962 -452.50694 0 1961500 -452.50694 -452.50694 -0.032436364 -0.085630962 -0.17167187 0.15999374 -452.50694 0 1961600 -452.50694 -452.50694 -0.2062044 -0.20030325 -0.31854813 -0.099761822 -452.50694 0 1961700 -452.50694 -452.50694 -0.0059523588 -0.0043372723 -0.0069150729 -0.0066047312 -452.50694 0 1961800 -452.50694 -452.50694 3.3340242e-05 -1.0016791e-05 2.6257516e-05 8.378e-05 -452.50694 0 1961900 -452.50694 -452.50694 2.8588545e-08 1.5833249e-07 -1.6268944e-08 -5.6297905e-08 -452.50694 0 1962000 -452.50694 -452.50694 2.6572215e-09 -6.425298e-08 -7.564166e-08 1.478663e-07 -452.50694 0 1962024 -452.50694 -452.50694 4.8703096e-10 7.6815168e-09 -9.5224905e-11 -6.1251991e-09 -452.50694 0 Loop time of 0.827765 on 1 procs for 904 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 = -452.506461925 -452.506943678 -452.506943678 Force two-norm initial, final = 0.54766 1.93926e-11 Force max component initial, final = 0.455961 8.17674e-12 Final line search alpha, max atom move = 1 8.17674e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65123 | 0.65123 | 0.65123 | 0.0 | 78.67 Neigh | 0.05412 | 0.05412 | 0.05412 | 0.0 | 6.54 Comm | 0.025423 | 0.025423 | 0.025423 | 0.0 | 3.07 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.10 Other | | 0.09599 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962024 -452.53948 -452.53948 -87.587314 -25.944603 17.329828 -254.14717 -452.53948 0 1962100 -452.53983 -452.53983 5.0117579 3.6791854 2.9424293 8.413659 -452.53983 0 1962200 -452.53984 -452.53984 -1.5088291 -0.53527731 -3.4806568 -0.51055318 -452.53984 0 1962300 -452.53984 -452.53984 4.4511382 4.6596769 3.0890554 5.6046822 -452.53984 0 1962400 -452.53984 -452.53984 0.27370356 0.59700685 0.37309669 -0.14899287 -452.53984 0 1962500 -452.53984 -452.53984 0.23670926 0.28278545 0.19442544 0.23291691 -452.53984 0 1962600 -452.53984 -452.53984 -0.003015516 0.0030701614 -0.0083817878 -0.0037349216 -452.53984 0 1962700 -452.53984 -452.53984 -0.0013942836 0.0012596539 -0.0012239749 -0.0042185296 -452.53984 0 1962800 -452.53984 -452.53984 -2.7427293e-07 1.6957418e-05 -1.4534824e-05 -3.2454128e-06 -452.53984 0 1962900 -452.53984 -452.53984 -3.4237967e-08 -6.1638966e-08 -3.5877715e-08 -5.1972188e-09 -452.53984 0 1963000 -452.53984 -452.53984 7.7917503e-10 4.7824096e-09 1.1779023e-08 -1.4223908e-08 -452.53984 0 1963004 -452.53984 -452.53984 1.0839123e-09 3.3259899e-09 2.270877e-09 -2.34513e-09 -452.53984 0 Loop time of 1.12426 on 1 procs for 980 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 = -452.539483037 -452.53984057 -452.53984057 Force two-norm initial, final = 0.281906 6.00207e-12 Force max component initial, final = 0.270456 3.53916e-12 Final line search alpha, max atom move = 1 3.53916e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92841 | 0.92841 | 0.92841 | 0.0 | 82.58 Neigh | 0.082124 | 0.082124 | 0.082124 | 0.0 | 7.30 Comm | 0.030095 | 0.030095 | 0.030095 | 0.0 | 2.68 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.09 Other | | 0.08243 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 186 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963004 -452.58209 -452.58209 -30.383396 88.89444 113.75767 -293.8023 -452.58209 0 1963100 -452.58257 -452.58257 -6.5080702 6.6518768 9.4891158 -35.665203 -452.58257 0 1963200 -452.58258 -452.58258 -7.8371195 -8.4903913 -7.5343979 -7.4865693 -452.58258 0 1963300 -452.58259 -452.58259 -3.4817323 -3.2242861 -4.8214732 -2.3994376 -452.58259 0 1963400 -452.58259 -452.58259 0.22656014 0.14224069 0.28652176 0.25091796 -452.58259 0 1963500 -452.58259 -452.58259 0.011017365 0.015408232 0.0094522363 0.0081916264 -452.58259 0 1963588 -452.58259 -452.58259 0.0026268386 -6.717277e-05 0.0087305148 -0.00078282619 -452.58259 0 Loop time of 0.624575 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.582085022 -452.582586776 -452.582586776 Force two-norm initial, final = 0.358053 9.96985e-06 Force max component initial, final = 0.312637 9.289e-06 Final line search alpha, max atom move = 1 9.289e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43469 | 0.43469 | 0.43469 | 0.0 | 69.60 Neigh | 0.10827 | 0.10827 | 0.10827 | 0.0 | 17.33 Comm | 0.024111 | 0.024111 | 0.024111 | 0.0 | 3.86 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.11 Other | | 0.05671 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 222 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963588 -452.63514 -452.63514 -71.339743 90.839422 84.565949 -389.4246 -452.63514 0 1963600 -452.63571 -452.63571 -115.60411 -3.0656447 30.136955 -373.88365 -452.63571 0 1963700 -452.63604 -452.63604 15.585861 36.561086 19.408949 -9.2124529 -452.63604 0 1963800 -452.63607 -452.63607 0.89416097 1.1188601 1.0948494 0.46877337 -452.63607 0 1963900 -452.63607 -452.63607 -1.3323905 -0.65794656 -0.80976556 -2.5294594 -452.63607 0 1964000 -452.63607 -452.63607 -0.22614172 -0.57555144 0.18160952 -0.28448324 -452.63607 0 1964100 -452.63607 -452.63607 -0.016618952 -0.022549252 -0.013712926 -0.013594678 -452.63607 0 1964200 -452.63607 -452.63607 -0.0028092876 0.0019895054 -0.0046162649 -0.0058011033 -452.63607 0 1964300 -452.63607 -452.63607 5.4177107e-05 0.00030416847 0.00032743038 -0.00046906753 -452.63607 0 1964400 -452.63607 -452.63607 -0.00010614232 -0.00011489571 -0.0001250031 -7.8528156e-05 -452.63607 0 1964415 -452.63607 -452.63607 -2.4729745e-06 -7.0821892e-06 -2.2767698e-06 1.9400356e-06 -452.63607 0 Loop time of 1.29326 on 1 procs for 827 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 = -452.635142196 -452.636067943 -452.636067943 Force two-norm initial, final = 0.449411 1.73274e-08 Force max component initial, final = 0.414373 7.5346e-09 Final line search alpha, max atom move = 1 7.5346e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97231 | 0.97231 | 0.97231 | 0.0 | 75.18 Neigh | 0.12662 | 0.12662 | 0.12662 | 0.0 | 9.79 Comm | 0.069007 | 0.069007 | 0.069007 | 0.0 | 5.34 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.07 Other | | 0.1242 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 208 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1964415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964415 -452.69466 -452.69466 -231.41498 -25.383936 -124.96403 -543.89699 -452.69466 0 1964500 -452.69645 -452.69645 25.370436 49.698043 23.499002 2.9142629 -452.69645 0 1964600 -452.6965 -452.6965 -1.0111565 -2.0278574 -1.8574764 0.8518644 -452.6965 0 1964700 -452.6965 -452.6965 -0.00061359104 -1.1626655 -1.5670433 2.727868 -452.6965 0 1964800 -452.6965 -452.6965 0.27948847 0.47541196 0.46923869 -0.10618523 -452.6965 0 1964900 -452.6965 -452.6965 0.15113292 0.046007546 0.3265789 0.080812319 -452.6965 0 1965000 -452.6965 -452.6965 0.1265766 -0.01367673 0.31641522 0.076991326 -452.6965 0 1965100 -452.6965 -452.6965 0.031139851 0.075570563 -0.036364831 0.054213822 -452.6965 0 1965200 -452.6965 -452.6965 -0.007450827 -0.0063998802 -0.012843994 -0.0031086068 -452.6965 0 1965300 -452.6965 -452.6965 -0.013389567 -0.023294004 -0.012718588 -0.0041561079 -452.6965 0 1965400 -452.6965 -452.6965 -0.0011478237 -0.002699721 0.00024276337 -0.0009865136 -452.6965 0 1965500 -452.6965 -452.6965 -0.00015839058 -0.00013009233 -0.00011499583 -0.00023008358 -452.6965 0 1965600 -452.6965 -452.6965 -5.6753567e-07 -1.2881404e-06 -1.9330562e-06 1.5185895e-06 -452.6965 0 1965700 -452.6965 -452.6965 2.598616e-08 3.0270683e-08 3.9946992e-08 7.7408031e-09 -452.6965 0 1965717 -452.6965 -452.6965 -3.2795496e-08 -3.2729176e-08 -3.3118922e-08 -3.2538391e-08 -452.6965 0 Loop time of 1.1676 on 1 procs for 1302 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 = -452.694660492 -452.696501123 -452.696501123 Force two-norm initial, final = 0.616147 8.37933e-11 Force max component initial, final = 0.578702 3.52329e-11 Final line search alpha, max atom move = 1 3.52329e-11 Iterations, force evaluations = 1302 2611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9646 | 0.9646 | 0.9646 | 0.0 | 82.61 Neigh | 0.072796 | 0.072796 | 0.072796 | 0.0 | 6.23 Comm | 0.034329 | 0.034329 | 0.034329 | 0.0 | 2.94 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.10 Other | | 0.09451 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 186 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 : 1965717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965717 -452.75446 -452.75446 0.40450624 234.45704 60.642931 -293.88646 -452.75446 0 1965800 -452.75657 -452.75657 -81.661747 -201.05459 -114.22648 70.295832 -452.75657 0 1965900 -452.75668 -452.75668 -5.9731575 -8.4958271 0.85487381 -10.278519 -452.75668 0 1966000 -452.75669 -452.75669 -11.339084 16.216838 -23.942055 -26.292036 -452.75669 0 1966100 -452.75673 -452.75673 1.4077231 3.0486872 0.16646834 1.0080138 -452.75673 0 1966200 -452.75673 -452.75673 -4.1044706 -1.9619591 -11.042436 0.69098296 -452.75673 0 1966300 -452.75674 -452.75674 1.2065287 0.46177675 0.52489523 2.6329142 -452.75674 0 1966400 -452.75674 -452.75674 -0.038347358 1.4772448 -0.74524503 -0.84704188 -452.75674 0 1966500 -452.75674 -452.75674 0.74527497 0.66218036 0.17172826 1.4019163 -452.75674 0 1966600 -452.75674 -452.75674 0.12465703 0.12059965 0.14155902 0.11181242 -452.75674 0 1966630 -452.75674 -452.75674 0.073014991 0.12056619 0.074285652 0.024193134 -452.75674 0 Loop time of 0.840111 on 1 procs for 913 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 = -452.754457699 -452.756742469 -452.756742469 Force two-norm initial, final = 0.42873 0.000209096 Force max component initial, final = 0.312646 0.000128213 Final line search alpha, max atom move = 1 0.000128213 Iterations, force evaluations = 913 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58237 | 0.58237 | 0.58237 | 0.0 | 69.32 Neigh | 0.15548 | 0.15548 | 0.15548 | 0.0 | 18.51 Comm | 0.032361 | 0.032361 | 0.032361 | 0.0 | 3.85 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.10 Other | | 0.06886 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 410 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966630 -452.83225 -452.83225 -868.08676 -730.44916 -341.37916 -1532.432 -452.83225 0 1966700 -452.84334 -452.84334 -464.8367 -504.28263 -61.466969 -828.76048 -452.84334 0 1966800 -452.84417 -452.84417 -105.23333 -106.61221 -74.632761 -134.45502 -452.84417 0 1966900 -452.8445 -452.8445 -13.116865 -14.834861 -19.481982 -5.0337521 -452.8445 0 1967000 -452.84458 -452.84458 -5.6004423 -5.8237115 -5.7259403 -5.251675 -452.84458 0 1967100 -452.84459 -452.84459 0.27409509 -0.57544877 -0.8518297 2.2495637 -452.84459 0 1967200 -452.84459 -452.84459 1.3606302 2.1360982 1.1229062 0.82288634 -452.84459 0 1967300 -452.84459 -452.84459 0.93853807 1.2979996 0.68286514 0.83474948 -452.84459 0 1967400 -452.84459 -452.84459 0.13958648 -0.070803211 0.33237602 0.15718664 -452.84459 0 1967500 -452.84459 -452.84459 0.029106184 -0.0066154567 0.029649779 0.06428423 -452.84459 0 1967600 -452.84459 -452.84459 0.091465984 0.080086409 0.1302365 0.064075049 -452.84459 0 1967700 -452.84459 -452.84459 -0.095549285 -0.10563269 -0.11456136 -0.066453799 -452.84459 0 1967711 -452.84459 -452.84459 -0.02683894 0.016916314 -0.030128137 -0.067304997 -452.84459 0 Loop time of 1.59352 on 1 procs for 1081 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 = -452.832249767 -452.844590123 -452.844590123 Force two-norm initial, final = 1.86986 9.16098e-05 Force max component initial, final = 1.62993 7.16044e-05 Final line search alpha, max atom move = 1 7.16044e-05 Iterations, force evaluations = 1081 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0218 | 1.0218 | 1.0218 | 0.0 | 64.12 Neigh | 0.36017 | 0.36017 | 0.36017 | 0.0 | 22.60 Comm | 0.05386 | 0.05386 | 0.05386 | 0.0 | 3.38 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.07 Other | | 0.1563 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 431 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967711 -452.94189 -452.94189 -488.75843 -141.01971 -394.33766 -930.91791 -452.94189 0 1967800 -452.94725 -452.94725 -5.8240352 -25.512774 3.0425027 4.9981661 -452.94725 0 1967900 -452.94745 -452.94745 -14.785097 -16.855621 -18.574791 -8.924879 -452.94745 0 1968000 -452.94746 -452.94746 -1.2222004 -1.2625835 -1.2730678 -1.1309499 -452.94746 0 1968100 -452.94746 -452.94746 0.44531759 0.49662726 0.40655883 0.43276668 -452.94746 0 1968200 -452.94746 -452.94746 0.32481375 0.75418123 0.8482664 -0.6280064 -452.94746 0 1968300 -452.94746 -452.94746 0.022276305 0.10475748 -0.097634004 0.059705441 -452.94746 0 1968400 -452.94746 -452.94746 0.011119038 0.02137193 0.0019879028 0.0099972825 -452.94746 0 1968444 -452.94746 -452.94746 -0.017186859 -0.023565348 -0.0010304685 -0.026964762 -452.94746 0 Loop time of 1.30037 on 1 procs for 733 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 = -452.941891528 -452.947457247 -452.947457247 Force two-norm initial, final = 1.11824 3.86284e-05 Force max component initial, final = 0.989517 2.86673e-05 Final line search alpha, max atom move = 1 2.86673e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93258 | 0.93258 | 0.93258 | 0.0 | 71.72 Neigh | 0.25009 | 0.25009 | 0.25009 | 0.0 | 19.23 Comm | 0.029025 | 0.029025 | 0.029025 | 0.0 | 2.23 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.06 Other | | 0.08776 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 306 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968444 -453.04414 -453.04414 -319.83322 -22.590152 -240.74888 -696.16064 -453.04414 0 1968500 -453.04793 -453.04793 -69.438026 -57.126848 -68.707545 -82.479684 -453.04793 0 1968600 -453.04813 -453.04813 10.013331 10.400942 8.7872592 10.851793 -453.04813 0 1968700 -453.04815 -453.04815 -2.2774963 -2.1588195 -2.4799131 -2.1937561 -453.04815 0 1968800 -453.04815 -453.04815 0.35915692 1.2021762 0.07181846 -0.19652387 -453.04815 0 1968900 -453.04815 -453.04815 1.6760719 0.19070148 3.9521519 0.88536223 -453.04815 0 1969000 -453.04815 -453.04815 0.00087781565 0.0011695285 -0.0015472843 0.0030112028 -453.04815 0 1969063 -453.04815 -453.04815 0.00046021597 0.00038800196 0.00049114436 0.00050150157 -453.04815 0 Loop time of 1.06076 on 1 procs for 619 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 = -453.044136029 -453.048149736 -453.048149736 Force two-norm initial, final = 0.819301 9.09946e-07 Force max component initial, final = 0.739753 5.33024e-07 Final line search alpha, max atom move = 1 5.33024e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68691 | 0.68691 | 0.68691 | 0.0 | 64.76 Neigh | 0.24047 | 0.24047 | 0.24047 | 0.0 | 22.67 Comm | 0.036888 | 0.036888 | 0.036888 | 0.0 | 3.48 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.06 Other | | 0.09575 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 230 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1969063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969063 -453.1353 -453.1353 -147.5365 76.533495 -132.64956 -386.49343 -453.1353 0 1969100 -453.13764 -453.13764 27.236487 -5.0125693 84.628161 2.0938706 -453.13764 0 1969200 -453.13776 -453.13776 -14.108528 -15.064845 -14.774728 -12.486011 -453.13776 0 1969300 -453.13779 -453.13779 -14.355535 -14.48561 8.6367351 -37.217731 -453.13779 0 1969400 -453.13781 -453.13781 -3.7161425 -4.1160702 -4.3456528 -2.6867045 -453.13781 0 1969500 -453.13782 -453.13782 -0.68642207 -0.99347014 -0.60729085 -0.45850523 -453.13782 0 1969600 -453.13782 -453.13782 -3.6356318 -3.4849133 -3.6077683 -3.8142139 -453.13782 0 1969700 -453.13782 -453.13782 -0.010218146 0.049423656 0.0017761365 -0.081854229 -453.13782 0 1969800 -453.13782 -453.13782 -0.06296095 -0.089380798 -0.048625145 -0.050876908 -453.13782 0 1969900 -453.13782 -453.13782 -0.00038908381 -0.00026643064 -0.00053955455 -0.00036126623 -453.13782 0 1970000 -453.13782 -453.13782 8.3702498e-05 0.00010609845 9.0849834e-05 5.4159206e-05 -453.13782 0 1970100 -453.13782 -453.13782 -2.4626505e-05 -2.930618e-05 -7.8952819e-06 -3.6678053e-05 -453.13782 0 1970114 -453.13782 -453.13782 1.1327533e-07 -6.3695993e-06 1.4582035e-05 -7.8726096e-06 -453.13782 0 Loop time of 1.0798 on 1 procs for 1051 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 = -453.135297725 -453.137817222 -453.137817222 Force two-norm initial, final = 0.48481 1.90685e-08 Force max component initial, final = 0.410608 1.54904e-08 Final line search alpha, max atom move = 1 1.54904e-08 Iterations, force evaluations = 1051 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77893 | 0.77893 | 0.77893 | 0.0 | 72.14 Neigh | 0.17542 | 0.17542 | 0.17542 | 0.0 | 16.25 Comm | 0.039346 | 0.039346 | 0.039346 | 0.0 | 3.64 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.10 Other | | 0.08487 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 436 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970114 -453.21575 -453.21575 -95.862487 -81.263905 -279.07085 72.747299 -453.21575 0 1970200 -453.21728 -453.21728 4.1860456 2.5645767 2.2765982 7.7169618 -453.21728 0 1970300 -453.21729 -453.21729 -2.6985468 7.0532533 -1.5603991 -13.588495 -453.21729 0 1970400 -453.21729 -453.21729 -0.96557676 -0.50843554 -0.10762069 -2.2806741 -453.21729 0 1970500 -453.21729 -453.21729 0.811527 0.90987003 0.50124733 1.0234636 -453.21729 0 1970600 -453.21729 -453.21729 -2.0688241 -1.8994159 -3.0196215 -1.2874349 -453.21729 0 1970700 -453.21729 -453.21729 -0.043615099 0.064140764 -0.087050427 -0.10793564 -453.21729 0 1970800 -453.21729 -453.21729 -0.010630301 -0.01115779 -0.0081506651 -0.012582449 -453.21729 0 1970825 -453.21729 -453.21729 -0.0055065987 -0.030499526 0.010811601 0.0031681281 -453.21729 0 Loop time of 0.838542 on 1 procs for 711 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 = -453.215750437 -453.217289112 -453.217289112 Force two-norm initial, final = 0.36613 3.88957e-05 Force max component initial, final = 0.296441 3.23934e-05 Final line search alpha, max atom move = 1 3.23934e-05 Iterations, force evaluations = 711 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6121 | 0.6121 | 0.6121 | 0.0 | 73.00 Neigh | 0.11608 | 0.11608 | 0.11608 | 0.0 | 13.84 Comm | 0.044238 | 0.044238 | 0.044238 | 0.0 | 5.28 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.09 Other | | 0.06518 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 202 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970825 -453.28536 -453.28536 -375.36863 -317.86907 -125.73844 -682.49839 -453.28536 0 1970900 -453.28795 -453.28795 23.065245 32.397976 32.374264 4.4234943 -453.28795 0 1971000 -453.28806 -453.28806 4.9062806 5.7280314 5.7800458 3.2107647 -453.28806 0 1971100 -453.28807 -453.28807 0.30721141 -0.02193017 -0.1966583 1.1402227 -453.28807 0 1971200 -453.28808 -453.28808 -0.49561666 -0.70831774 -0.67802401 -0.10050822 -453.28808 0 1971300 -453.28808 -453.28808 0.070971856 -0.092062327 0.053271295 0.2517066 -453.28808 0 1971400 -453.28808 -453.28808 -0.22971699 -0.076431038 -0.12212613 -0.49059379 -453.28808 0 1971500 -453.28808 -453.28808 -0.18693085 0.025318115 -0.45727955 -0.12883112 -453.28808 0 1971558 -453.28808 -453.28808 0.025595119 0.039389463 0.0079511499 0.029444744 -453.28808 0 Loop time of 0.859426 on 1 procs for 733 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 = -453.285357224 -453.288078676 -453.288078676 Force two-norm initial, final = 0.832419 5.89257e-05 Force max component initial, final = 0.724908 4.18283e-05 Final line search alpha, max atom move = 1 4.18283e-05 Iterations, force evaluations = 733 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61164 | 0.61164 | 0.61164 | 0.0 | 71.17 Neigh | 0.13878 | 0.13878 | 0.13878 | 0.0 | 16.15 Comm | 0.028329 | 0.028329 | 0.028329 | 0.0 | 3.30 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.09 Other | | 0.07971 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 287 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971558 -453.33142 -453.33142 -232.65092 -257.3136 7.0088419 -447.64801 -453.33142 0 1971600 -453.33244 -453.33244 13.759588 -7.4994534 -0.27520919 49.053426 -453.33244 0 1971700 -453.3325 -453.3325 5.6986901 3.422633 2.4150369 11.2584 -453.3325 0 1971800 -453.33252 -453.33252 -0.21468891 -0.24223621 -0.28903436 -0.11279615 -453.33252 0 1971900 -453.33252 -453.33252 0.86349725 0.49662875 1.3948158 0.69904715 -453.33252 0 1972000 -453.33252 -453.33252 -0.034723447 -0.019497669 -0.072554085 -0.012118586 -453.33252 0 1972100 -453.33252 -453.33252 -0.012545677 -0.0087225586 -0.014488108 -0.014426364 -453.33252 0 1972200 -453.33252 -453.33252 -0.018465689 -0.035309954 0.0052731849 -0.025360299 -453.33252 0 1972205 -453.33252 -453.33252 0.027930217 0.045315944 0.0029495097 0.035525198 -453.33252 0 Loop time of 0.811165 on 1 procs for 647 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 = -453.331424673 -453.332521422 -453.332521422 Force two-norm initial, final = 0.561875 6.20542e-05 Force max component initial, final = 0.475374 4.81201e-05 Final line search alpha, max atom move = 1 4.81201e-05 Iterations, force evaluations = 647 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61016 | 0.61016 | 0.61016 | 0.0 | 75.22 Neigh | 0.095332 | 0.095332 | 0.095332 | 0.0 | 11.75 Comm | 0.023376 | 0.023376 | 0.023376 | 0.0 | 2.88 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.09 Other | | 0.08145 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 238 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972205 -453.35063 -453.35063 -134.95309 -251.84857 82.083929 -235.09462 -453.35063 0 1972300 -453.35092 -453.35092 -4.1615753 -9.5672496 -5.1732557 2.2557794 -453.35092 0 1972400 -453.35093 -453.35093 -0.43043597 -0.33655344 -1.6673231 0.71256864 -453.35093 0 1972500 -453.35093 -453.35093 0.11853093 0.22228847 0.29022344 -0.15691913 -453.35093 0 1972600 -453.35093 -453.35093 0.017926192 0.037014911 -0.016349015 0.033112682 -453.35093 0 1972659 -453.35093 -453.35093 -0.021076076 -0.01043173 -0.023842402 -0.028954097 -453.35093 0 Loop time of 0.575352 on 1 procs for 454 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 = -453.350625193 -453.350930249 -453.350930249 Force two-norm initial, final = 0.380976 4.94194e-05 Force max component initial, final = 0.267417 3.07453e-05 Final line search alpha, max atom move = 1 3.07453e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3653 | 0.3653 | 0.3653 | 0.0 | 63.49 Neigh | 0.14292 | 0.14292 | 0.14292 | 0.0 | 24.84 Comm | 0.014694 | 0.014694 | 0.014694 | 0.0 | 2.55 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.08 Other | | 0.05192 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 130 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972659 -453.34522 -453.34522 -31.365829 -220.48277 139.04607 -12.660791 -453.34522 0 1972700 -453.34526 -453.34526 -0.88987065 -0.49738191 -2.092287 -0.07994308 -453.34526 0 1972800 -453.34526 -453.34526 -0.14737166 0.05120997 -0.32580619 -0.16751875 -453.34526 0 1972900 -453.34526 -453.34526 -0.10116819 -0.21379133 -0.082830771 -0.0068824852 -453.34526 0 1973000 -453.34526 -453.34526 -0.049798275 -0.0090199872 -0.095177431 -0.045197408 -453.34526 0 1973100 -453.34526 -453.34526 -0.0069840713 -0.0040766266 -0.0062868786 -0.010588709 -453.34526 0 1973200 -453.34526 -453.34526 6.3273511e-05 0.00030845382 -2.8859522e-05 -8.9773767e-05 -453.34526 0 1973261 -453.34526 -453.34526 8.9978958e-06 6.7702474e-06 2.1084609e-05 -8.6116936e-07 -453.34526 0 Loop time of 0.526939 on 1 procs for 602 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 = -453.345224998 -453.345263695 -453.345263695 Force two-norm initial, final = 0.277102 3.18431e-08 Force max component initial, final = 0.234097 2.23821e-08 Final line search alpha, max atom move = 1 2.23821e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4496 | 0.4496 | 0.4496 | 0.0 | 85.32 Neigh | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.26 Comm | 0.014401 | 0.014401 | 0.014401 | 0.0 | 2.73 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.11 Other | | 0.06085 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 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 : 1973261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973261 -453.31878 -453.31878 149.76307 -142.17887 229.00158 362.4665 -453.31878 0 1973300 -453.31949 -453.31949 16.445514 63.317625 1.9315127 -15.912594 -453.31949 0 1973400 -453.31955 -453.31955 1.7411283 10.738702 -1.4340485 -4.0812691 -453.31955 0 1973500 -453.31958 -453.31958 7.5275202 12.852018 13.967913 -4.2373704 -453.31958 0 1973600 -453.31959 -453.31959 1.0832113 -0.87385748 -2.5403268 6.663818 -453.31959 0 1973700 -453.31959 -453.31959 -2.0855333 -2.1376673 -2.1363583 -1.9825745 -453.31959 0 1973800 -453.31959 -453.31959 -4.8791264 -2.8531739 -5.4256701 -6.3585352 -453.31959 0 1973900 -453.31959 -453.31959 -0.0089195171 0.61183184 0.59508857 -1.233679 -453.31959 0 1974000 -453.31959 -453.31959 -0.21749431 0.19492372 -0.41500849 -0.43239817 -453.31959 0 1974100 -453.31959 -453.31959 -0.24636148 -0.2294408 -0.32344242 -0.1862012 -453.31959 0 1974200 -453.31959 -453.31959 0.085166999 0.14856555 0.056891775 0.050043672 -453.31959 0 1974300 -453.31959 -453.31959 0.033114219 0.046092131 0.00051987088 0.052730654 -453.31959 0 1974351 -453.31959 -453.31959 5.3258785e-05 -0.0041788279 0.0029070026 0.0014316017 -453.31959 0 Loop time of 1.34557 on 1 procs for 1090 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 = -453.318782845 -453.319593415 -453.319593415 Force two-norm initial, final = 0.485467 5.73464e-06 Force max component initial, final = 0.384843 4.43841e-06 Final line search alpha, max atom move = 1 4.43841e-06 Iterations, force evaluations = 1090 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0845 | 1.0845 | 1.0845 | 0.0 | 80.60 Neigh | 0.12009 | 0.12009 | 0.12009 | 0.0 | 8.92 Comm | 0.034491 | 0.034491 | 0.034491 | 0.0 | 2.56 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.08 Other | | 0.1052 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15530 ave 15530 max 15530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15530 Ave neighs/atom = 133.879 Neighbor list builds = 278 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974351 -453.27795 -453.27795 57.466619 -113.63179 147.02795 139.0037 -453.27795 0 1974400 -453.27893 -453.27893 49.740572 63.064778 67.28338 18.873559 -453.27893 0 1974500 -453.27914 -453.27914 -6.1485182 -1.8033935 -0.77718862 -15.864972 -453.27914 0 1974600 -453.27915 -453.27915 5.9278574 7.3992929 2.8270358 7.5572434 -453.27915 0 1974700 -453.27919 -453.27919 9.9999062 7.9026611 11.475572 10.621486 -453.27919 0 1974800 -453.2792 -453.2792 -0.61966629 -2.2630008 -2.5253117 2.9293136 -453.2792 0 1974900 -453.27921 -453.27921 -2.6134342 -1.62229 -1.6835655 -4.534447 -453.27921 0 1975000 -453.27921 -453.27921 -0.07970619 -0.12136327 -0.076300767 -0.04145453 -453.27921 0 1975035 -453.27921 -453.27921 0.014218942 0.0040163929 0.013634889 0.025005546 -453.27921 0 Loop time of 1.25038 on 1 procs for 684 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 = -453.277951851 -453.279210338 -453.279210338 Force two-norm initial, final = 0.26499 3.08233e-05 Force max component initial, final = 0.156117 2.65485e-05 Final line search alpha, max atom move = 1 2.65485e-05 Iterations, force evaluations = 684 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71675 | 0.71675 | 0.71675 | 0.0 | 57.32 Neigh | 0.36023 | 0.36023 | 0.36023 | 0.0 | 28.81 Comm | 0.095796 | 0.095796 | 0.095796 | 0.0 | 7.66 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.06 Other | | 0.07672 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 434 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975035 -453.32045 -453.32045 -165.70395 -77.956159 -79.612981 -339.54272 -453.32045 0 1975100 -453.32196 -453.32196 -119.48717 -206.27299 -15.618967 -136.56957 -453.32196 0 1975200 -453.32209 -453.32209 15.71737 -9.3808042 26.994731 29.538181 -453.32209 0 1975300 -453.32212 -453.32212 -15.542767 -34.107752 -41.091125 28.570575 -453.32212 0 1975400 -453.32214 -453.32214 -5.1370825 -5.6139078 -5.6983792 -4.0989604 -453.32214 0 1975500 -453.32219 -453.32219 -0.81755306 -4.671298 -1.7642033 3.9828421 -453.32219 0 1975600 -453.32219 -453.32219 1.3948582 0.42524733 -2.1271512 5.8864785 -453.32219 0 1975700 -453.32219 -453.32219 -0.43706129 -1.0131007 0.12962508 -0.42770823 -453.32219 0 1975800 -453.32219 -453.32219 0.032041822 0.12879969 -0.07239413 0.039719909 -453.32219 0 1975900 -453.32219 -453.32219 -0.089393353 -0.11409706 0.044025651 -0.19810865 -453.32219 0 1976000 -453.32219 -453.32219 -0.016762217 -0.031257918 -0.012854325 -0.0061744071 -453.32219 0 1976017 -453.32219 -453.32219 0.10549078 0.19399207 0.033087262 0.089393006 -453.32219 0 Loop time of 1.48471 on 1 procs for 982 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 = -453.320448002 -453.322188199 -453.322188199 Force two-norm initial, final = 0.401187 0.000233966 Force max component initial, final = 0.36056 0.000205977 Final line search alpha, max atom move = 1 0.000205977 Iterations, force evaluations = 982 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0937 | 1.0937 | 1.0937 | 0.0 | 73.66 Neigh | 0.16627 | 0.16627 | 0.16627 | 0.0 | 11.20 Comm | 0.061483 | 0.061483 | 0.061483 | 0.0 | 4.14 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.013218 | 0.013218 | 0.013218 | 0.0 | 0.89 Other | | 0.1499 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15519 ave 15519 max 15519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15519 Ave neighs/atom = 133.784 Neighbor list builds = 350 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1976017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976017 -453.27733 -453.27733 90.753787 -51.788965 155.37113 168.67919 -453.27733 0 1976100 -453.2788 -453.2788 5.4979442 9.0264422 7.8882022 -0.42081176 -453.2788 0 1976200 -453.27884 -453.27884 13.573112 18.579054 18.932886 3.2073964 -453.27884 0 1976300 -453.2789 -453.2789 0.58491375 -0.032448085 -0.18027444 1.9674638 -453.2789 0 1976400 -453.27895 -453.27895 -2.5886614 1.8694819 2.2185522 -11.854018 -453.27895 0 1976500 -453.27895 -453.27895 -1.5950691 -1.0635955 -1.035599 -2.6860127 -453.27895 0 1976600 -453.27895 -453.27895 4.5732466 4.928271 4.9310313 3.8604376 -453.27895 0 1976700 -453.27895 -453.27895 2.5431315 -2.3268184 -2.574278 12.530491 -453.27895 0 1976800 -453.27896 -453.27896 -3.7774066 -2.551396 -4.2894912 -4.4913327 -453.27896 0 1976900 -453.27896 -453.27896 -2.8719655 -1.224811 -3.9430198 -3.4480657 -453.27896 0 1977000 -453.27896 -453.27896 -0.022749728 -0.017223568 -0.022356842 -0.028668775 -453.27896 0 1977100 -453.27896 -453.27896 -0.0038556184 0.00052974941 -0.011222649 -0.00087395556 -453.27896 0 1977200 -453.27896 -453.27896 0.00018312822 0.0007278784 -0.00027728212 9.8788393e-05 -453.27896 0 1977300 -453.27896 -453.27896 1.9401386e-05 2.1550529e-05 1.7284989e-05 1.9368639e-05 -453.27896 0 1977400 -453.27896 -453.27896 4.7116571e-07 7.9119224e-07 6.0438449e-07 1.792041e-08 -453.27896 0 1977500 -453.27896 -453.27896 -8.3072687e-09 6.9427911e-08 -8.4045798e-08 -1.0303919e-08 -453.27896 0 1977599 -453.27896 -453.27896 7.5137857e-09 8.0518107e-09 7.1672147e-09 7.3223318e-09 -453.27896 0 Loop time of 1.95422 on 1 procs for 1582 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 = -453.277328742 -453.278958872 -453.278958872 Force two-norm initial, final = 0.274766 1.47602e-11 Force max component initial, final = 0.179106 8.55142e-12 Final line search alpha, max atom move = 1 8.55142e-12 Iterations, force evaluations = 1582 3173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3652 | 1.3652 | 1.3652 | 0.0 | 69.86 Neigh | 0.33729 | 0.33729 | 0.33729 | 0.0 | 17.26 Comm | 0.093704 | 0.093704 | 0.093704 | 0.0 | 4.79 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.08 Other | | 0.1562 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 490 Dangerous builds = 367 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1977599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977599 -453.23205 -453.23205 36.656593 2.7490603 80.254867 26.965852 -453.23205 0 1977600 -453.23206 -453.23206 -103.5901 -119.81645 -81.529221 -109.42463 -453.23206 0 1977700 -453.23251 -453.23251 28.846128 26.630109 25.332126 34.576148 -453.23251 0 1977800 -453.23251 -453.23251 1.0079568 0.099921843 1.6788082 1.2451404 -453.23251 0 1977900 -453.23251 -453.23251 0.2748197 -0.069317975 0.57293535 0.32084172 -453.23251 0 1978000 -453.23251 -453.23251 -0.0087392704 0.0014066596 -0.022101147 -0.0055233243 -453.23251 0 1978100 -453.23251 -453.23251 -0.0087535981 -0.016260183 0.00012442624 -0.010125037 -453.23251 0 1978117 -453.23251 -453.23251 0.0018376447 0.00035544826 0.0030495142 0.0021079716 -453.23251 0 Loop time of 0.420269 on 1 procs for 518 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 = -453.232054358 -453.232514276 -453.232514276 Force two-norm initial, final = 0.13473 4.20109e-06 Force max component initial, final = 0.0852222 3.2383e-06 Final line search alpha, max atom move = 1 3.2383e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33127 | 0.33127 | 0.33127 | 0.0 | 78.82 Neigh | 0.034153 | 0.034153 | 0.034153 | 0.0 | 8.13 Comm | 0.014399 | 0.014399 | 0.014399 | 0.0 | 3.43 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.12 Other | | 0.03985 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978117 -453.18679 -453.18679 107.8146 114.07266 84.860333 124.51081 -453.18679 0 1978200 -453.1874 -453.1874 2.565366 2.6921486 2.5129969 2.4909524 -453.1874 0 1978300 -453.1874 -453.1874 -0.57428911 -0.3698789 0.013033233 -1.3660216 -453.1874 0 1978400 -453.1874 -453.1874 2.7166481 -1.2593501 3.6706401 5.7386544 -453.1874 0 1978500 -453.1874 -453.1874 0.040089499 -0.01093336 -0.096849571 0.22805143 -453.1874 0 1978600 -453.1874 -453.1874 -0.058841288 -0.089124287 -0.014535884 -0.072863692 -453.1874 0 1978700 -453.1874 -453.1874 -0.02551101 -0.028830109 -0.0063200506 -0.04138287 -453.1874 0 1978756 -453.1874 -453.1874 -0.015455819 -0.014520996 -0.020700461 -0.011146 -453.1874 0 Loop time of 0.554863 on 1 procs for 639 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 = -453.186788827 -453.187402837 -453.187402837 Force two-norm initial, final = 0.228532 3.82575e-05 Force max component initial, final = 0.132223 2.1985e-05 Final line search alpha, max atom move = 1 2.1985e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43318 | 0.43318 | 0.43318 | 0.0 | 78.07 Neigh | 0.048247 | 0.048247 | 0.048247 | 0.0 | 8.70 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 3.49 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.12 Other | | 0.05331 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 114 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 : 1978756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978756 -453.14879 -453.14879 343.02002 562.05831 143.13822 323.86354 -453.14879 0 1978800 -453.14999 -453.14999 0.95668694 18.910166 25.163029 -41.203135 -453.14999 0 1978900 -453.15008 -453.15008 3.7787103 4.5423102 5.2859414 1.5078794 -453.15008 0 1979000 -453.15009 -453.15009 6.8380038 7.5943708 3.7365821 9.1830585 -453.15009 0 1979100 -453.15009 -453.15009 0.31227819 0.50330432 0.35814256 0.075387696 -453.15009 0 1979196 -453.15009 -453.15009 0.038289041 0.041231038 0.012411458 0.061224626 -453.15009 0 Loop time of 0.618814 on 1 procs for 440 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 = -453.148791156 -453.150092801 -453.150092801 Force two-norm initial, final = 0.71871 0.000126045 Force max component initial, final = 0.596915 6.503e-05 Final line search alpha, max atom move = 1 6.503e-05 Iterations, force evaluations = 440 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43222 | 0.43222 | 0.43222 | 0.0 | 69.85 Neigh | 0.10619 | 0.10619 | 0.10619 | 0.0 | 17.16 Comm | 0.017499 | 0.017499 | 0.017499 | 0.0 | 2.83 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.07 Other | | 0.06241 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 234 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979196 -453.12441 -453.12441 140.93911 171.18594 50.607414 201.02398 -453.12441 0 1979200 -453.12446 -453.12446 22.089141 -36.757048 -88.807134 191.83161 -453.12446 0 1979300 -453.12481 -453.12481 6.6344768 9.9714197 23.20846 -13.276449 -453.12481 0 1979400 -453.12482 -453.12482 -2.5361893 -2.206878 -1.4258645 -3.9758253 -453.12482 0 1979500 -453.12482 -453.12482 0.93424651 1.1596957 0.37114812 1.2718957 -453.12482 0 1979600 -453.12482 -453.12482 0.15918878 0.13899628 0.18291975 0.1556503 -453.12482 0 1979700 -453.12482 -453.12482 -0.038746595 -0.029886701 -0.047728569 -0.038624514 -453.12482 0 1979784 -453.12482 -453.12482 -0.0009927776 -0.001080994 -0.00093532801 -0.0009620108 -453.12482 0 Loop time of 0.559655 on 1 procs for 588 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 = -453.124411087 -453.124819445 -453.124819445 Force two-norm initial, final = 0.296441 1.91479e-06 Force max component initial, final = 0.213536 1.14827e-06 Final line search alpha, max atom move = 1 1.14827e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44694 | 0.44694 | 0.44694 | 0.0 | 79.86 Neigh | 0.050014 | 0.050014 | 0.050014 | 0.0 | 8.94 Comm | 0.017277 | 0.017277 | 0.017277 | 0.0 | 3.09 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.10 Other | | 0.04477 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 128 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979784 -453.10819 -453.10819 310.82441 610.47211 47.745682 274.25544 -453.10819 0 1979800 -453.1088 -453.1088 -21.368107 -25.035964 -2.1936131 -36.874743 -453.1088 0 1979900 -453.10889 -453.10889 -3.1754893 0.31593003 -0.41552818 -9.4268696 -453.10889 0 1980000 -453.1089 -453.1089 -5.1909507 -6.1254053 -6.048506 -3.3989409 -453.1089 0 1980100 -453.10891 -453.10891 -1.8988498 -2.0365672 -2.881059 -0.77892331 -453.10891 0 1980200 -453.10891 -453.10891 -0.020824294 0.16373644 0.15784533 -0.38405464 -453.10891 0 1980300 -453.10891 -453.10891 0.39933909 0.27943637 0.49189773 0.42668317 -453.10891 0 1980400 -453.10891 -453.10891 0.073212088 0.18432524 0.011762994 0.023548028 -453.10891 0 1980500 -453.10891 -453.10891 -0.01246806 -0.020935731 -0.00072338375 -0.015745066 -453.10891 0 1980517 -453.10891 -453.10891 0.016961927 0.028907574 0.014203319 0.0077748871 -453.10891 0 Loop time of 0.83985 on 1 procs for 733 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 = -453.108192527 -453.108908289 -453.108908289 Force two-norm initial, final = 0.71853 3.92355e-05 Force max component initial, final = 0.648525 3.07022e-05 Final line search alpha, max atom move = 1 3.07022e-05 Iterations, force evaluations = 733 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6157 | 0.6157 | 0.6157 | 0.0 | 73.31 Neigh | 0.1171 | 0.1171 | 0.1171 | 0.0 | 13.94 Comm | 0.023624 | 0.023624 | 0.023624 | 0.0 | 2.81 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.09 Other | | 0.08256 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 224 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1980517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980517 -453.09464 -453.09464 -67.464567 -172.1948 -39.042116 8.8432099 -453.09464 0 1980600 -453.09465 -453.09465 0.33508795 -0.18061607 0.43426635 0.75161355 -453.09465 0 1980700 -453.09465 -453.09465 -0.03932251 -0.027193554 -0.096757423 0.0059834461 -453.09465 0 1980800 -453.09465 -453.09465 -0.02599863 -0.025885326 -0.020003314 -0.03210725 -453.09465 0 1980871 -453.09465 -453.09465 -0.032967468 -0.064163979 -0.0078968449 -0.026841581 -453.09465 0 Loop time of 0.252443 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.094639594 -453.094653803 -453.094653803 Force two-norm initial, final = 0.188063 7.62344e-05 Force max component initial, final = 0.182959 6.81807e-05 Final line search alpha, max atom move = 1 6.81807e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21197 | 0.21197 | 0.21197 | 0.0 | 83.97 Neigh | 0.0081742 | 0.0081742 | 0.0081742 | 0.0 | 3.24 Comm | 0.0081151 | 0.0081151 | 0.0081151 | 0.0 | 3.21 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.12 Other | | 0.02383 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1980871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980871 -453.07915 -453.07915 -195.07278 -378.91621 -96.068624 -110.2335 -453.07915 0 1980900 -453.07932 -453.07932 -12.435453 -15.149525 -16.132714 -6.0241206 -453.07932 0 1981000 -453.07933 -453.07933 1.6164381 2.0494056 2.1601095 0.63979919 -453.07933 0 1981100 -453.07933 -453.07933 0.51507059 0.32627753 -0.30420429 1.5231385 -453.07933 0 1981200 -453.07934 -453.07934 -0.0094648445 -0.18940102 -0.10841865 0.26942514 -453.07934 0 1981300 -453.07934 -453.07934 0.26695898 0.41157679 0.083881269 0.30541887 -453.07934 0 1981400 -453.07934 -453.07934 0.12015921 0.1778692 0.082700804 0.099907632 -453.07934 0 1981500 -453.07934 -453.07934 0.0042249029 0.0069624416 0.0013400447 0.0043722224 -453.07934 0 1981537 -453.07934 -453.07934 -0.00081316373 -0.00067298657 -0.00092304127 -0.00084346336 -453.07934 0 Loop time of 0.664743 on 1 procs for 666 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 = -453.079145323 -453.079335769 -453.079335769 Force two-norm initial, final = 0.434433 4.57575e-06 Force max component initial, final = 0.40259 9.80502e-07 Final line search alpha, max atom move = 1 9.80502e-07 Iterations, force evaluations = 666 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54272 | 0.54272 | 0.54272 | 0.0 | 81.64 Neigh | 0.050884 | 0.050884 | 0.050884 | 0.0 | 7.65 Comm | 0.0193 | 0.0193 | 0.0193 | 0.0 | 2.90 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.10 Other | | 0.05103 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1981537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981537 -453.07406 -453.07406 -189.00317 -298.23559 -121.99046 -146.78346 -453.07406 0 1981600 -453.07435 -453.07435 1.4406027 2.211788 2.4820008 -0.37198069 -453.07435 0 1981700 -453.07436 -453.07436 1.4863436 1.9841487 4.4745103 -1.9996282 -453.07436 0 1981800 -453.07436 -453.07436 -0.032319377 -0.031184166 -0.028399882 -0.037374084 -453.07436 0 1981900 -453.07436 -453.07436 0.041518449 0.039871362 0.033737254 0.050946731 -453.07436 0 1982000 -453.07436 -453.07436 0.0015498185 -0.0053917636 -0.0011606207 0.01120184 -453.07436 0 1982100 -453.07436 -453.07436 0.003006943 0.0018542613 0.0028158688 0.0043506989 -453.07436 0 1982200 -453.07436 -453.07436 0.0003914931 -0.00017027926 -0.0016543743 0.0029991329 -453.07436 0 1982300 -453.07436 -453.07436 -2.9239839e-07 -1.6627093e-05 1.6630475e-05 -8.8057703e-07 -453.07436 0 1982400 -453.07436 -453.07436 -6.9484171e-08 -7.3601665e-08 -2.9605526e-08 -1.0524532e-07 -453.07436 0 1982500 -453.07436 -453.07436 9.3492486e-09 2.3843264e-08 -3.6619613e-09 7.8664428e-09 -453.07436 0 1982571 -453.07436 -453.07436 -7.874435e-09 -2.5666553e-09 -2.5097042e-09 -1.8546945e-08 -453.07436 0 Loop time of 0.967515 on 1 procs for 1034 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 = -453.074056799 -453.074358477 -453.074358477 Force two-norm initial, final = 0.382765 2.01911e-11 Force max component initial, final = 0.316836 1.97015e-11 Final line search alpha, max atom move = 1 1.97015e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79011 | 0.79011 | 0.79011 | 0.0 | 81.66 Neigh | 0.052654 | 0.052654 | 0.052654 | 0.0 | 5.44 Comm | 0.028453 | 0.028453 | 0.028453 | 0.0 | 2.94 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.10 Other | | 0.09509 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 132 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982571 -453.07668 -453.07668 -369.74763 -623.82843 -216.18131 -269.23315 -453.07668 0 1982600 -453.0776 -453.0776 1.7531449 3.7755564 12.392369 -10.908491 -453.0776 0 1982700 -453.07763 -453.07763 0.77696949 -2.0645054 -2.6425367 7.0379506 -453.07763 0 1982800 -453.07765 -453.07765 -0.30177435 0.24223435 -0.40797648 -0.73958093 -453.07765 0 1982900 -453.07765 -453.07765 -0.84370202 -1.6151555 -0.55350112 -0.36244947 -453.07765 0 1983000 -453.07765 -453.07765 0.1204094 0.19187809 0.097509283 0.071840845 -453.07765 0 1983100 -453.07765 -453.07765 -0.023809771 -0.13378934 0.0030459975 0.059314029 -453.07765 0 1983200 -453.07765 -453.07765 -0.0022667722 -0.0028448587 -0.0022066923 -0.0017487656 -453.07765 0 1983300 -453.07765 -453.07765 -0.00047139376 -0.0008870557 -0.0011036323 0.00057650674 -453.07765 0 1983400 -453.07765 -453.07765 7.3266882e-07 1.4256902e-05 6.4688453e-07 -1.270578e-05 -453.07765 0 1983500 -453.07765 -453.07765 1.9679397e-08 1.8554107e-08 1.2497691e-07 -8.4492829e-08 -453.07765 0 1983560 -453.07765 -453.07765 2.1493665e-07 -1.9764917e-08 6.4474055e-07 1.9834332e-08 -453.07765 0 Loop time of 1.01513 on 1 procs for 989 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 = -453.076678389 -453.077648277 -453.077648277 Force two-norm initial, final = 0.76732 6.98727e-10 Force max component initial, final = 0.662666 6.84635e-10 Final line search alpha, max atom move = 1 6.84635e-10 Iterations, force evaluations = 989 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75186 | 0.75186 | 0.75186 | 0.0 | 74.07 Neigh | 0.082776 | 0.082776 | 0.082776 | 0.0 | 8.15 Comm | 0.065435 | 0.065435 | 0.065435 | 0.0 | 6.45 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.10 Other | | 0.1139 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 166 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983560 -453.09034 -453.09034 -190.5599 -232.86475 -190.70687 -148.10809 -453.09034 0 1983600 -453.09089 -453.09089 2.4962408 3.9035392 2.1633201 1.421863 -453.09089 0 1983700 -453.09091 -453.09091 0.65168846 2.0441479 2.3265281 -2.4156105 -453.09091 0 1983800 -453.09091 -453.09091 0.082687165 -0.73477895 -0.2902706 1.273111 -453.09091 0 1983900 -453.09091 -453.09091 0.043119974 0.03965676 0.056127011 0.03357615 -453.09091 0 1984000 -453.09091 -453.09091 0.017755955 0.022357409 0.020100158 0.0108103 -453.09091 0 1984100 -453.09091 -453.09091 0.00066934013 -0.00172218 0.0015873373 0.0021428631 -453.09091 0 1984133 -453.09091 -453.09091 -0.0024756449 0.0059210107 -0.0061695911 -0.0071783543 -453.09091 0 Loop time of 0.484058 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.090339403 -453.0909073 -453.0909073 Force two-norm initial, final = 0.371463 1.21406e-05 Force max component initial, final = 0.247314 7.623e-06 Final line search alpha, max atom move = 1 7.623e-06 Iterations, force evaluations = 573 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37981 | 0.37981 | 0.37981 | 0.0 | 78.46 Neigh | 0.041812 | 0.041812 | 0.041812 | 0.0 | 8.64 Comm | 0.016588 | 0.016588 | 0.016588 | 0.0 | 3.43 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.11 Other | | 0.04521 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 104 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984133 -453.10604 -453.10604 -64.738659 -46.333811 -174.38432 26.502152 -453.10604 0 1984200 -453.10642 -453.10642 0.11730765 0.27433166 0.20345481 -0.12586352 -453.10642 0 1984300 -453.10642 -453.10642 -0.071097316 -0.16637869 0.22870284 -0.27561609 -453.10642 0 1984400 -453.10642 -453.10642 -0.037703912 -0.0025699269 -0.10436927 -0.0061725432 -453.10642 0 1984500 -453.10642 -453.10642 -0.0014638192 0.053241883 -0.045710385 -0.011922955 -453.10642 0 1984600 -453.10642 -453.10642 -4.4219199e-05 -3.4249646e-05 -0.00077166226 0.0006732543 -453.10642 0 1984700 -453.10642 -453.10642 -1.3706801e-06 -1.1371082e-06 -1.1729481e-06 -1.801984e-06 -453.10642 0 1984800 -453.10642 -453.10642 -1.3043042e-08 -8.7334969e-08 2.1626347e-08 2.6579495e-08 -453.10642 0 1984862 -453.10642 -453.10642 -7.328613e-08 -5.0068036e-08 -1.2222915e-07 -4.75612e-08 -453.10642 0 Loop time of 0.775889 on 1 procs for 729 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 = -453.106042485 -453.106416973 -453.106416973 Force two-norm initial, final = 0.214308 1.50253e-10 Force max component initial, final = 0.185186 1.29808e-10 Final line search alpha, max atom move = 1 1.29808e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63543 | 0.63543 | 0.63543 | 0.0 | 81.90 Neigh | 0.012534 | 0.012534 | 0.012534 | 0.0 | 1.62 Comm | 0.019872 | 0.019872 | 0.019872 | 0.0 | 2.56 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.10 Other | | 0.1071 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 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 : 1984862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984862 -453.1205 -453.1205 165.49765 135.20654 -126.09176 487.37816 -453.1205 0 1984900 -453.12191 -453.12191 -8.0498413 6.1198388 14.499579 -44.768942 -453.12191 0 1985000 -453.12248 -453.12248 -3.758632 -0.061278341 14.336368 -25.550985 -453.12248 0 1985100 -453.12268 -453.12268 0.92257915 -1.2167204 -2.5551726 6.5396304 -453.12268 0 1985200 -453.12271 -453.12271 -4.4173551 -2.4680702 2.4557805 -13.239776 -453.12271 0 1985300 -453.12272 -453.12272 -18.955775 -16.710159 -12.10054 -28.056625 -453.12272 0 1985400 -453.12273 -453.12273 -0.55263286 -0.63323316 -0.93565323 -0.089012182 -453.12273 0 1985500 -453.12273 -453.12273 0.83172342 -0.041925393 -0.62563996 3.1627356 -453.12273 0 1985600 -453.12273 -453.12273 0.09498558 0.17247212 1.4275932 -1.3151086 -453.12273 0 1985700 -453.12274 -453.12274 -0.66654417 -0.49431866 -0.37824496 -1.1270689 -453.12274 0 1985800 -453.12274 -453.12274 -0.13280081 -0.26636181 -0.22890278 0.096862175 -453.12274 0 1985850 -453.12274 -453.12274 0.001429216 -0.020504082 -0.045522333 0.070314063 -453.12274 0 Loop time of 1.71733 on 1 procs for 988 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 = -453.120500792 -453.122736298 -453.122736298 Force two-norm initial, final = 0.559733 0.000106495 Force max component initial, final = 0.517545 7.46282e-05 Final line search alpha, max atom move = 1 7.46282e-05 Iterations, force evaluations = 988 1983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2405 | 1.2405 | 1.2405 | 0.0 | 72.23 Neigh | 0.29286 | 0.29286 | 0.29286 | 0.0 | 17.05 Comm | 0.055832 | 0.055832 | 0.055832 | 0.0 | 3.25 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.06 Other | | 0.1269 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 497 Dangerous builds = 387 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1985850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985850 -453.13748 -453.13748 -639.87296 -290.30921 -287.1782 -1342.1315 -453.13748 0 1985900 -453.14409 -453.14409 48.018086 56.709033 57.212358 30.132867 -453.14409 0 1986000 -453.1447 -453.1447 -39.820478 -33.541852 -31.594101 -54.32548 -453.1447 0 1986100 -453.14491 -453.14491 6.8882151 -8.6146175 -13.393254 42.672517 -453.14491 0 1986200 -453.14492 -453.14492 -2.8440206 15.856756 16.598179 -40.986997 -453.14492 0 1986300 -453.14492 -453.14492 -2.4098472 -3.31261 -3.5198327 -0.39709892 -453.14492 0 1986400 -453.14493 -453.14493 0.51541154 -0.20269744 -0.45707826 2.2060103 -453.14493 0 1986500 -453.14493 -453.14493 0.94954887 1.0920939 -0.20282925 1.959382 -453.14493 0 1986600 -453.14493 -453.14493 -0.19360599 -0.19590232 -0.25949109 -0.12542458 -453.14493 0 1986700 -453.14493 -453.14493 0.0023375079 0.0034194453 0.0010400048 0.0025530736 -453.14493 0 1986800 -453.14493 -453.14493 0.0027601116 -0.00055890924 -0.010298671 0.019137915 -453.14493 0 1986900 -453.14493 -453.14493 0.00051132837 0.00036248687 0.00081699969 0.00035449855 -453.14493 0 1987000 -453.14493 -453.14493 -0.00014103904 0.00043908177 -0.001703373 0.0008411741 -453.14493 0 1987015 -453.14493 -453.14493 -1.8984015e-05 -4.1740086e-05 9.4740801e-06 -2.4686038e-05 -453.14493 0 Loop time of 1.61983 on 1 procs for 1165 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 = -453.137481607 -453.14492853 -453.14492853 Force two-norm initial, final = 1.50236 1.67093e-07 Force max component initial, final = 1.42564 5.59422e-08 Final line search alpha, max atom move = 1 5.59422e-08 Iterations, force evaluations = 1165 2377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1027 | 1.1027 | 1.1027 | 0.0 | 68.08 Neigh | 0.30607 | 0.30607 | 0.30607 | 0.0 | 18.90 Comm | 0.10167 | 0.10167 | 0.10167 | 0.0 | 6.28 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.07 Other | | 0.108 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 498 Dangerous builds = 396 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1987015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987015 -453.16403 -453.16403 -228.922 32.607165 -208.93417 -510.43901 -453.16403 0 1987100 -453.16462 -453.16462 2.3393237 2.62126 3.9406489 0.45606217 -453.16462 0 1987200 -453.16463 -453.16463 -12.045853 -10.911632 -3.256678 -21.969247 -453.16463 0 1987300 -453.16463 -453.16463 6.6730445 9.0961088 11.064513 -0.14148821 -453.16463 0 1987400 -453.16464 -453.16464 0.3403245 0.43785059 0.46146786 0.12165507 -453.16464 0 1987500 -453.16464 -453.16464 -1.1669128 -0.64338097 -0.51592396 -2.3414334 -453.16464 0 1987600 -453.16464 -453.16464 -0.01890036 -0.018566936 -0.018619833 -0.019514311 -453.16464 0 1987700 -453.16464 -453.16464 0.019302709 0.0023727711 0.0065013431 0.049034012 -453.16464 0 1987731 -453.16464 -453.16464 4.4785363e-05 0.00038875311 0.00027274635 -0.00052714338 -453.16464 0 Loop time of 1.38322 on 1 procs for 716 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 = -453.164030977 -453.164641265 -453.164641265 Force two-norm initial, final = 0.592598 1.56696e-06 Force max component initial, final = 0.541973 5.59772e-07 Final line search alpha, max atom move = 1 5.59772e-07 Iterations, force evaluations = 716 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97096 | 0.97096 | 0.97096 | 0.0 | 70.20 Neigh | 0.19562 | 0.19562 | 0.19562 | 0.0 | 14.14 Comm | 0.063868 | 0.063868 | 0.063868 | 0.0 | 4.62 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.05 Other | | 0.1519 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 214 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1987731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987731 -453.17152 -453.17152 120.78276 285.71963 -117.98266 194.61132 -453.17152 0 1987800 -453.1721 -453.1721 -2.1810204 -1.0237489 -8.7398141 3.2205018 -453.1721 0 1987900 -453.17214 -453.17214 16.87511 15.270664 16.296846 19.057818 -453.17214 0 1988000 -453.17216 -453.17216 -32.904432 -25.978362 -26.947781 -45.787153 -453.17216 0 1988100 -453.17219 -453.17219 -3.8659708 -3.1731258 -2.9638537 -5.460933 -453.17219 0 1988200 -453.1722 -453.1722 -5.6228668 -4.0112282 2.6866757 -15.544048 -453.1722 0 1988300 -453.17222 -453.17222 -0.1152538 -0.092899513 -0.121446 -0.13141589 -453.17222 0 1988400 -453.17222 -453.17222 -0.11725642 -0.030135687 -0.19566983 -0.12596374 -453.17222 0 1988500 -453.17222 -453.17222 -0.013147059 -0.012177516 -0.016193993 -0.011069667 -453.17222 0 1988600 -453.17222 -453.17222 -0.0013754295 -0.00063494408 -0.0025468365 -0.00094450798 -453.17222 0 1988700 -453.17222 -453.17222 -3.7305335e-06 9.4321289e-06 -2.5599359e-05 4.9756295e-06 -453.17222 0 1988800 -453.17222 -453.17222 -3.9352413e-06 -5.1657927e-06 -2.4166074e-06 -4.2233238e-06 -453.17222 0 1988900 -453.17222 -453.17222 -1.4601528e-08 1.172651e-07 -1.3121583e-08 -1.4794811e-07 -453.17222 0 1989000 -453.17222 -453.17222 5.4457597e-09 -1.7032541e-08 1.6607956e-08 1.6761864e-08 -453.17222 0 1989018 -453.17222 -453.17222 -1.2281415e-08 -1.6065452e-08 8.2436147e-09 -2.9022408e-08 -453.17222 0 Loop time of 1.22296 on 1 procs for 1287 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 = -453.17151989 -453.172215603 -453.172215603 Force two-norm initial, final = 0.391356 3.80659e-11 Force max component initial, final = 0.303347 3.08144e-11 Final line search alpha, max atom move = 1 3.08144e-11 Iterations, force evaluations = 1287 2629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87968 | 0.87968 | 0.87968 | 0.0 | 71.93 Neigh | 0.17545 | 0.17545 | 0.17545 | 0.0 | 14.35 Comm | 0.061132 | 0.061132 | 0.061132 | 0.0 | 5.00 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.11 Other | | 0.1051 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 423 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989018 -453.17129 -453.17129 264.59469 434.23187 -89.123938 448.67614 -453.17129 0 1989100 -453.17184 -453.17184 -4.7610712 -8.4708246 -1.3280885 -4.4843005 -453.17184 0 1989200 -453.17186 -453.17186 -6.317955 -7.039779 -7.1973869 -4.7166992 -453.17186 0 1989300 -453.17188 -453.17188 -6.1455805 -3.1776723 -2.1730684 -13.086001 -453.17188 0 1989400 -453.17192 -453.17192 -9.9003837 -0.045766187 -7.038359 -22.617026 -453.17192 0 1989500 -453.17193 -453.17193 1.62435 0.76215831 0.46403054 3.6468612 -453.17193 0 1989600 -453.17198 -453.17198 9.3890895 10.931239 11.418477 5.8175521 -453.17198 0 1989700 -453.172 -453.172 5.2153515 6.9961481 7.3765881 1.2733182 -453.172 0 1989800 -453.17202 -453.17202 22.35456 23.534202 23.838098 19.69138 -453.17202 0 1989900 -453.17205 -453.17205 -5.4577115 -6.0441106 -6.2825424 -4.0464815 -453.17205 0 1990000 -453.17205 -453.17205 1.7230197 -0.85913608 -1.6141314 7.6423266 -453.17205 0 1990100 -453.17206 -453.17206 -1.6004586 -2.1244228 -2.3943231 -0.28262992 -453.17206 0 1990200 -453.17206 -453.17206 -0.19569002 0.39363076 0.05848744 -1.0391883 -453.17206 0 1990300 -453.17206 -453.17206 0.13033561 0.16823375 0.037366121 0.18540697 -453.17206 0 1990324 -453.17206 -453.17206 0.015567087 0.010509747 0.02063365 0.015557865 -453.17206 0 Loop time of 1.63265 on 1 procs for 1306 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 = -453.171288653 -453.172058396 -453.172058396 Force two-norm initial, final = 0.676216 3.67736e-05 Force max component initial, final = 0.47636 2.19201e-05 Final line search alpha, max atom move = 1 2.19201e-05 Iterations, force evaluations = 1306 2659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0063 | 1.0063 | 1.0063 | 0.0 | 61.64 Neigh | 0.42938 | 0.42938 | 0.42938 | 0.0 | 26.30 Comm | 0.059897 | 0.059897 | 0.059897 | 0.0 | 3.67 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.09 Other | | 0.1354 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 854 Dangerous builds = 630 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1990324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990324 -453.15449 -453.15449 -203.62412 70.837291 -86.714595 -594.99505 -453.15449 0 1990400 -453.15662 -453.15662 -34.382271 -20.326618 -27.537767 -55.282428 -453.15662 0 1990500 -453.1568 -453.1568 -12.453496 -14.3966 -14.762827 -8.2010599 -453.1568 0 1990600 -453.15688 -453.15688 21.084957 37.400886 38.84113 -12.987145 -453.15688 0 1990700 -453.15701 -453.15701 -35.90327 -34.623763 -38.004335 -35.081712 -453.15701 0 1990800 -453.15706 -453.15706 1.6125522 0.64187433 0.75535585 3.4404263 -453.15706 0 1990900 -453.15706 -453.15706 -7.1107404 -9.6675006 -5.0470144 -6.6177063 -453.15706 0 1991000 -453.15707 -453.15707 0.21202764 0.28822638 -1.0505706 1.3984271 -453.15707 0 1991100 -453.15707 -453.15707 -0.11599842 0.22800378 0.44655226 -1.0225513 -453.15707 0 1991200 -453.15707 -453.15707 -0.11299969 0.064885996 0.23630187 -0.64018695 -453.15707 0 1991300 -453.15707 -453.15707 -0.032239688 0.014446277 -0.087929917 -0.023235424 -453.15707 0 1991374 -453.15707 -453.15707 -0.0017984396 -0.000192783 -0.0005968852 -0.0046056507 -453.15707 0 Loop time of 1.24419 on 1 procs for 1050 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 = -453.154489383 -453.157072608 -453.157072608 Force two-norm initial, final = 0.654913 7.9463e-06 Force max component initial, final = 0.631854 4.89255e-06 Final line search alpha, max atom move = 1 4.89255e-06 Iterations, force evaluations = 1050 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8569 | 0.8569 | 0.8569 | 0.0 | 68.87 Neigh | 0.24323 | 0.24323 | 0.24323 | 0.0 | 19.55 Comm | 0.045764 | 0.045764 | 0.045764 | 0.0 | 3.68 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.09 Other | | 0.09693 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 560 Dangerous builds = 418 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991374 -453.11694 -453.11694 214.75096 277.13096 58.90171 308.22021 -453.11694 0 1991400 -453.11823 -453.11823 -11.913377 0.5290717 2.5075926 -38.776795 -453.11823 0 1991500 -453.1183 -453.1183 4.7692889 1.5185058 0.83643388 11.952927 -453.1183 0 1991600 -453.1183 -453.1183 0.93636493 -0.38494472 -0.74946931 3.9435088 -453.1183 0 1991700 -453.1183 -453.1183 -5.6431002 -6.4948854 -6.6807845 -3.7536307 -453.1183 0 1991800 -453.1183 -453.1183 0.37211503 -0.013242794 0.70624187 0.42334601 -453.1183 0 1991900 -453.1183 -453.1183 -1.1117948 -0.26612122 -1.3950895 -1.6741737 -453.1183 0 1991977 -453.1183 -453.1183 -0.018290508 -0.036227595 0.00076662215 -0.01941055 -453.1183 0 Loop time of 0.575636 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 = -453.116943022 -453.118301221 -453.118301221 Force two-norm initial, final = 0.472591 4.39671e-05 Force max component initial, final = 0.327268 3.84681e-05 Final line search alpha, max atom move = 1 3.84681e-05 Iterations, force evaluations = 603 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42384 | 0.42384 | 0.42384 | 0.0 | 73.63 Neigh | 0.078273 | 0.078273 | 0.078273 | 0.0 | 13.60 Comm | 0.020911 | 0.020911 | 0.020911 | 0.0 | 3.63 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.11 Other | | 0.05188 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 187 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991977 -453.05625 -453.05625 408.17627 377.65014 220.51071 626.36797 -453.05625 0 1992000 -453.05905 -453.05905 -252.38074 -222.99153 -244.35881 -289.7919 -453.05905 0 1992100 -453.05936 -453.05936 44.129873 61.97997 70.274745 0.13490508 -453.05936 0 1992200 -453.0594 -453.0594 0.38746976 1.6711243 1.7543089 -2.2630239 -453.0594 0 1992300 -453.05941 -453.05941 -0.12724214 -0.36153136 0.030907136 -0.051102211 -453.05941 0 1992400 -453.05941 -453.05941 -0.47107383 -0.03476638 -0.52719946 -0.85125565 -453.05941 0 1992500 -453.05941 -453.05941 -0.014967644 -0.059087764 0.057316249 -0.043131418 -453.05941 0 1992600 -453.05941 -453.05941 -0.0070131754 -0.011747098 -0.01234702 0.003054592 -453.05941 0 1992700 -453.05941 -453.05941 -0.0015567207 -0.0013078981 -0.00084248255 -0.0025197814 -453.05941 0 1992800 -453.05941 -453.05941 -8.4380648e-06 -1.0460038e-05 -6.8091921e-06 -8.0449642e-06 -453.05941 0 1992900 -453.05941 -453.05941 4.9883106e-09 9.6810542e-09 6.8141538e-09 -1.5302763e-09 -453.05941 0 1993000 -453.05941 -453.05941 -3.0247239e-09 -1.4488242e-08 -4.9310519e-09 1.0345123e-08 -453.05941 0 1993054 -453.05941 -453.05941 -4.2548543e-10 4.0271715e-09 -5.8991456e-09 5.9551781e-10 -453.05941 0 Loop time of 1.06383 on 1 procs for 1077 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.056248077 -453.059412815 -453.059412815 Force two-norm initial, final = 0.843268 8.10814e-12 Force max component initial, final = 0.665153 6.26599e-12 Final line search alpha, max atom move = 1 6.26599e-12 Iterations, force evaluations = 1077 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80467 | 0.80467 | 0.80467 | 0.0 | 75.64 Neigh | 0.12145 | 0.12145 | 0.12145 | 0.0 | 11.42 Comm | 0.037183 | 0.037183 | 0.037183 | 0.0 | 3.50 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.11 Other | | 0.09916 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 268 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1993054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993054 -452.9867 -452.9867 480.57058 345.99152 283.05287 812.66736 -452.9867 0 1993100 -452.99091 -452.99091 28.255646 26.855837 28.820928 29.090173 -452.99091 0 1993200 -452.99111 -452.99111 5.6031723 10.376039 11.098821 -4.6653435 -452.99111 0 1993300 -452.99117 -452.99117 1.1464472 1.3635608 1.5489657 0.5268151 -452.99117 0 1993400 -452.99117 -452.99117 0.98998831 -0.40739117 -1.4130042 4.7903603 -452.99117 0 1993500 -452.99117 -452.99117 0.65686403 2.6622848 -0.72428592 0.032593156 -452.99117 0 1993600 -452.99117 -452.99117 0.17240616 0.14068338 0.19500446 0.18153065 -452.99117 0 1993644 -452.99117 -452.99117 0.013683439 -0.0051224701 0.0049740463 0.041198741 -452.99117 0 Loop time of 0.659122 on 1 procs for 590 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 = -452.986699603 -452.991172211 -452.991172211 Force two-norm initial, final = 1.02068 5.48166e-05 Force max component initial, final = 0.863186 4.37551e-05 Final line search alpha, max atom move = 1 4.37551e-05 Iterations, force evaluations = 590 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45931 | 0.45931 | 0.45931 | 0.0 | 69.69 Neigh | 0.11091 | 0.11091 | 0.11091 | 0.0 | 16.83 Comm | 0.024024 | 0.024024 | 0.024024 | 0.0 | 3.64 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.10 Other | | 0.06407 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 243 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1993644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993644 -452.9047 -452.9047 404.53105 120.0744 213.72498 879.79377 -452.9047 0 1993700 -452.90942 -452.90942 33.55895 27.84806 29.731714 43.097075 -452.90942 0 1993800 -452.90969 -452.90969 -22.233921 0.46082195 -68.326457 1.1638716 -452.90969 0 1993900 -452.90972 -452.90972 -19.498399 -25.648612 -26.05721 -6.7893755 -452.90972 0 1994000 -452.90975 -452.90975 -11.209563 -7.4695334 -6.3221016 -19.837055 -452.90975 0 1994100 -452.90975 -452.90975 -5.1535319 -5.1222743 -6.9506981 -3.3876234 -452.90975 0 1994200 -452.90975 -452.90975 3.640424 5.8185766 13.156762 -8.0540671 -452.90975 0 1994300 -452.90976 -452.90976 -0.46976626 -0.28395474 -0.058278144 -1.0670659 -452.90976 0 1994400 -452.90976 -452.90976 0.75092441 0.57519107 0.8902656 0.78731657 -452.90976 0 1994500 -452.90976 -452.90976 -0.10661892 -0.036468748 -0.014924338 -0.26846367 -452.90976 0 1994600 -452.90976 -452.90976 -0.08821752 -0.12977022 -0.054053967 -0.080828375 -452.90976 0 1994700 -452.90976 -452.90976 -0.0045783578 -0.0045665501 -0.0044859078 -0.0046826155 -452.90976 0 1994761 -452.90976 -452.90976 0.0013696259 0.0010127037 0.0013267864 0.0017693876 -452.90976 0 Loop time of 1.53891 on 1 procs for 1117 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 = -452.904704463 -452.909756114 -452.909756114 Force two-norm initial, final = 1.00614 2.58681e-06 Force max component initial, final = 0.934736 1.87936e-06 Final line search alpha, max atom move = 1 1.87936e-06 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 68.78 Neigh | 0.2779 | 0.2779 | 0.2779 | 0.0 | 18.06 Comm | 0.045243 | 0.045243 | 0.045243 | 0.0 | 2.94 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.07 Other | | 0.156 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 425 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994761 -452.81876 -452.81876 516.50705 169.42909 317.64908 1062.443 -452.81876 0 1994800 -452.82557 -452.82557 231.87066 282.88853 249.34535 163.37809 -452.82557 0 1994900 -452.8262 -452.8262 -15.782085 20.806543 -46.931466 -21.221332 -452.8262 0 1995000 -452.82631 -452.82631 -6.2987268 -10.940345 -6.4899774 -1.4658579 -452.82631 0 1995100 -452.82633 -452.82633 -1.1835043 0.37229073 0.27629663 -4.1991003 -452.82633 0 1995200 -452.82633 -452.82633 0.10314344 1.1544136 1.0779583 -1.9229416 -452.82633 0 1995300 -452.82633 -452.82633 5.8430925 10.641887 10.188282 -3.3008918 -452.82633 0 1995400 -452.82634 -452.82634 3.1728084 4.6682444 8.0123971 -3.1622162 -452.82634 0 1995500 -452.82634 -452.82634 -1.1584569 -2.5536077 -0.38590504 -0.53585793 -452.82634 0 1995600 -452.82634 -452.82634 0.28736921 0.3614628 0.42099379 0.079651051 -452.82634 0 1995700 -452.82634 -452.82634 -0.93426059 -0.94508972 0.31304103 -2.1707331 -452.82634 0 1995800 -452.82634 -452.82634 -0.0062281288 -0.032857893 -0.026949957 0.041123464 -452.82634 0 1995900 -452.82634 -452.82634 2.416164e-06 -2.3038627e-06 3.0494528e-05 -2.0942173e-05 -452.82634 0 1996000 -452.82634 -452.82634 -8.6036237e-07 -2.5676094e-06 -7.3493925e-07 7.214615e-07 -452.82634 0 1996100 -452.82634 -452.82634 -1.9475446e-07 -2.4233684e-07 -2.052862e-07 -1.3664033e-07 -452.82634 0 1996124 -452.82634 -452.82634 -1.7819876e-08 -3.9601313e-08 -1.325962e-08 -5.9869607e-10 -452.82634 0 Loop time of 1.60547 on 1 procs for 1363 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 = -452.818759879 -452.826337344 -452.826337344 Force two-norm initial, final = 1.22638 4.76408e-11 Force max component initial, final = 1.12911 4.21151e-11 Final line search alpha, max atom move = 1 4.21151e-11 Iterations, force evaluations = 1363 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 74.31 Neigh | 0.25402 | 0.25402 | 0.25402 | 0.0 | 15.82 Comm | 0.042951 | 0.042951 | 0.042951 | 0.0 | 2.68 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.08 Other | | 0.1141 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 436 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1996124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996124 -452.74438 -452.74438 631.49933 458.91316 451.75778 983.82705 -452.74438 0 1996200 -452.75168 -452.75168 -27.629542 -38.278259 -6.6141066 -37.996262 -452.75168 0 1996300 -452.75197 -452.75197 -3.8414266 -0.48498882 -1.5645783 -9.4747126 -452.75197 0 1996400 -452.75204 -452.75204 0.051766704 -2.7183455 7.0477922 -4.1741466 -452.75204 0 1996500 -452.75207 -452.75207 3.8612794 -0.56503477 -0.031965956 12.180839 -452.75207 0 1996600 -452.75212 -452.75212 -4.2446475 -3.9159061 -3.4989508 -5.3190855 -452.75212 0 1996700 -452.75212 -452.75212 9.0155551 9.3752037 5.07367 12.597792 -452.75212 0 1996800 -452.75213 -452.75213 -0.96497581 0.34757836 -2.2533098 -0.98919594 -452.75213 0 1996900 -452.75213 -452.75213 1.192713 1.6665559 1.6143783 0.29720486 -452.75213 0 1997000 -452.75214 -452.75214 -3.183691 -2.9666459 -2.3628805 -4.2215465 -452.75214 0 1997100 -452.75215 -452.75215 4.0033535 0.4602294 0.53834889 11.011482 -452.75215 0 1997200 -452.75215 -452.75215 -2.8906718 -2.8734432 -2.9616881 -2.8368843 -452.75215 0 1997300 -452.75215 -452.75215 0.024348319 0.022835158 0.018639411 0.031570387 -452.75215 0 1997400 -452.75215 -452.75215 0.07420399 0.05962845 0.1000152 0.062968319 -452.75215 0 1997500 -452.75215 -452.75215 0.004023897 0.0031097929 0.0034865602 0.0054753378 -452.75215 0 1997600 -452.75215 -452.75215 1.6932499e-05 -1.2102317e-05 3.070192e-05 3.2197892e-05 -452.75215 0 1997619 -452.75215 -452.75215 2.4016493e-05 0.0006302648 -0.00049063328 -6.7582033e-05 -452.75215 0 Loop time of 1.53244 on 1 procs for 1495 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 = -452.744378837 -452.752148074 -452.752148074 Force two-norm initial, final = 1.28472 8.6111e-07 Force max component initial, final = 1.04594 6.70534e-07 Final line search alpha, max atom move = 1 6.70534e-07 Iterations, force evaluations = 1495 2993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0752 | 1.0752 | 1.0752 | 0.0 | 70.16 Neigh | 0.26152 | 0.26152 | 0.26152 | 0.0 | 17.07 Comm | 0.062676 | 0.062676 | 0.062676 | 0.0 | 4.09 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.02 Modify | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.09 Other | | 0.1314 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 644 Dangerous builds = 469 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997619 -452.68615 -452.68615 332.0796 84.748028 397.5399 513.95087 -452.68615 0 1997700 -452.68871 -452.68871 -1.456509 0.1316174 -7.6226277 3.1214833 -452.68871 0 1997800 -452.68878 -452.68878 -2.077271 3.2714661 6.0821324 -15.585412 -452.68878 0 1997900 -452.6888 -452.6888 0.95343121 2.5149546 -0.37813432 0.7234733 -452.6888 0 1998000 -452.6888 -452.6888 6.7951096 6.3706927 8.2302436 5.7843924 -452.6888 0 1998100 -452.6888 -452.6888 0.28401732 0.70560673 0.54759236 -0.40114715 -452.6888 0 1998200 -452.6888 -452.6888 0.12463115 0.34919292 0.5925793 -0.56787879 -452.6888 0 1998300 -452.6888 -452.6888 -0.022304015 -0.053806084 -0.023299556 0.010193594 -452.6888 0 1998400 -452.6888 -452.6888 0.023384351 0.022909509 0.028871731 0.018371815 -452.6888 0 1998500 -452.6888 -452.6888 0.009122138 0.012609284 0.011039003 0.0037181271 -452.6888 0 1998564 -452.6888 -452.6888 0.015181708 0.0090289374 0.010499644 0.026016544 -452.6888 0 Loop time of 0.887542 on 1 procs for 945 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 = -452.686147466 -452.688800157 -452.688800157 Force two-norm initial, final = 0.729983 3.20006e-05 Force max component initial, final = 0.546679 2.76735e-05 Final line search alpha, max atom move = 1 2.76735e-05 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6787 | 0.6787 | 0.6787 | 0.0 | 76.47 Neigh | 0.10063 | 0.10063 | 0.10063 | 0.0 | 11.34 Comm | 0.029542 | 0.029542 | 0.029542 | 0.0 | 3.33 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.10 Other | | 0.07758 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 246 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1998564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998564 -452.62623 -452.62623 235.25669 39.473995 72.618573 593.67751 -452.62623 0 1998600 -452.6281 -452.6281 -0.32991518 -7.8351059 -15.142867 21.988227 -452.6281 0 1998700 -452.62823 -452.62823 0.82418997 0.62927354 2.663427 -0.82013065 -452.62823 0 1998800 -452.62824 -452.62824 -3.060629 -2.1181928 -1.1718016 -5.8918926 -452.62824 0 1998900 -452.62824 -452.62824 -0.38862461 -1.1005245 -0.25723865 0.19188935 -452.62824 0 1999000 -452.62824 -452.62824 0.20816267 0.44350311 -0.015668688 0.19665357 -452.62824 0 1999100 -452.62824 -452.62824 -0.23575473 -0.075546337 -0.27598186 -0.35573601 -452.62824 0 1999200 -452.62824 -452.62824 -0.029214253 -0.045229432 -0.0024509867 -0.03996234 -452.62824 0 1999300 -452.62824 -452.62824 0.0027448957 0.014865273 0.001528831 -0.0081594165 -452.62824 0 1999400 -452.62824 -452.62824 0.0068717825 0.0045819264 0.0083384131 0.0076950081 -452.62824 0 1999500 -452.62824 -452.62824 0.0013683827 0.0005928583 0.0025527294 0.00095956053 -452.62824 0 1999600 -452.62824 -452.62824 0.00037466979 -0.00086928849 0.0010567047 0.00093659316 -452.62824 0 1999700 -452.62824 -452.62824 -7.8950285e-05 -0.00014847808 -2.2215348e-05 -6.6157427e-05 -452.62824 0 1999800 -452.62824 -452.62824 9.6738453e-08 5.5211479e-07 1.0947346e-07 -3.7137289e-07 -452.62824 0 1999900 -452.62824 -452.62824 7.1386362e-08 1.9597108e-07 3.8264769e-08 -2.007676e-08 -452.62824 0 2000000 -452.62824 -452.62824 6.9924303e-08 1.7018811e-07 2.044842e-08 1.913638e-08 -452.62824 0 2000100 -452.62824 -452.62824 9.4491196e-09 -8.8520542e-11 -2.2213944e-09 3.0657274e-08 -452.62824 0 2000174 -452.62824 -452.62824 -9.7560209e-10 -1.1886584e-09 -1.2487811e-09 -4.8936679e-10 -452.62824 0 Loop time of 1.72235 on 1 procs for 1610 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 = -452.626234064 -452.628243411 -452.628243411 Force two-norm initial, final = 0.661546 2.46359e-12 Force max component initial, final = 0.631592 1.32879e-12 Final line search alpha, max atom move = 1 1.32879e-12 Iterations, force evaluations = 1610 3227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3909 | 1.3909 | 1.3909 | 0.0 | 80.76 Neigh | 0.10525 | 0.10525 | 0.10525 | 0.0 | 6.11 Comm | 0.058161 | 0.058161 | 0.058161 | 0.0 | 3.38 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.02 Modify | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.09 Other | | 0.1661 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 146 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2000174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000174 -452.57025 -452.57025 253.88782 63.660123 158.47741 539.52592 -452.57025 0 2000200 -452.57168 -452.57168 -39.175958 -62.718507 -18.619759 -36.189608 -452.57168 0 2000300 -452.57185 -452.57185 -12.584944 -11.346767 -11.378561 -15.029505 -452.57185 0 2000400 -452.57186 -452.57186 1.1823959 -0.85803035 0.98458786 3.4206302 -452.57186 0 2000500 -452.57186 -452.57186 -1.1395575 -1.4030183 -2.1739495 0.15829547 -452.57186 0 2000600 -452.57186 -452.57186 -0.0014893818 -0.021020652 0.0073072637 0.0092452429 -452.57186 0 2000700 -452.57186 -452.57186 0.0024966297 -0.00043388628 -0.00020241481 0.0081261902 -452.57186 0 2000800 -452.57186 -452.57186 0.0067874511 0.024185552 0.0015361036 -0.0053593024 -452.57186 0 2000816 -452.57186 -452.57186 0.0044750275 -0.0080599469 0.0036974551 0.017787574 -452.57186 0 Loop time of 0.671488 on 1 procs for 642 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 = -452.570247857 -452.571861792 -452.571861792 Force two-norm initial, final = 0.62251 2.38285e-05 Force max component initial, final = 0.574067 1.8925e-05 Final line search alpha, max atom move = 1 1.8925e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49765 | 0.49765 | 0.49765 | 0.0 | 74.11 Neigh | 0.056019 | 0.056019 | 0.056019 | 0.0 | 8.34 Comm | 0.018244 | 0.018244 | 0.018244 | 0.0 | 2.72 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.09 Other | | 0.09886 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 150 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2000816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000816 -452.52189 -452.52189 -8.6172309 -117.04803 -198.92223 290.11857 -452.52189 0 2000900 -452.52238 -452.52238 -1.2983758 0.020760798 0.91899186 -4.83488 -452.52238 0 2001000 -452.52239 -452.52239 -9.618384 -4.3593045 -10.291181 -14.204667 -452.52239 0 2001100 -452.52239 -452.52239 -0.058612964 0.26164185 -0.27277506 -0.16470568 -452.52239 0 2001200 -452.52239 -452.52239 -0.10145549 -0.044792812 -0.082254614 -0.17731903 -452.52239 0 2001300 -452.52239 -452.52239 -0.0028597429 0.037865006 -0.0045899055 -0.041854329 -452.52239 0 2001365 -452.52239 -452.52239 0.010199576 0.019506097 0.0069142791 0.0041783518 -452.52239 0 Loop time of 0.840403 on 1 procs for 549 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 = -452.521890684 -452.522394648 -452.522394648 Force two-norm initial, final = 0.403332 2.37559e-05 Force max component initial, final = 0.308742 2.076e-05 Final line search alpha, max atom move = 1 2.076e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56669 | 0.56669 | 0.56669 | 0.0 | 67.43 Neigh | 0.20368 | 0.20368 | 0.20368 | 0.0 | 24.24 Comm | 0.019335 | 0.019335 | 0.019335 | 0.0 | 2.30 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.07 Other | | 0.05002 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 156 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2001365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001365 -452.48511 -452.48511 4.2629878 -45.200154 -160.64265 218.63176 -452.48511 0 2001400 -452.48535 -452.48535 11.419962 15.759301 16.36607 2.1345155 -452.48535 0 2001500 -452.48538 -452.48538 -0.53246237 -0.37008858 -0.064324664 -1.1629739 -452.48538 0 2001600 -452.48538 -452.48538 -0.16067576 -0.45528124 -0.14663217 0.11988614 -452.48538 0 2001700 -452.48538 -452.48538 -0.16029217 -0.32458844 -0.33051403 0.17422598 -452.48538 0 2001800 -452.48538 -452.48538 -0.0050208353 -0.0089005463 -0.011155755 0.0049937959 -452.48538 0 2001900 -452.48538 -452.48538 0.00092816639 0.0075760053 0.0010652391 -0.0058567452 -452.48538 0 2002000 -452.48538 -452.48538 -5.3509717e-05 -0.00055655368 -0.0012100197 0.0016060442 -452.48538 0 2002089 -452.48538 -452.48538 3.4712072e-06 2.3959391e-05 -2.7474596e-05 1.3928827e-05 -452.48538 0 Loop time of 0.724334 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.485109082 -452.485381194 -452.485381194 Force two-norm initial, final = 0.299213 5.36179e-08 Force max component initial, final = 0.232671 2.92433e-08 Final line search alpha, max atom move = 1 2.92433e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55409 | 0.55409 | 0.55409 | 0.0 | 76.50 Neigh | 0.072164 | 0.072164 | 0.072164 | 0.0 | 9.96 Comm | 0.025775 | 0.025775 | 0.025775 | 0.0 | 3.56 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.11 Other | | 0.07138 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 150 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002089 -452.46078 -452.46078 145.4984 258.01282 -54.163368 232.64576 -452.46078 0 2002100 -452.46106 -452.46106 92.171282 89.341031 100.22314 86.949672 -452.46106 0 2002200 -452.4611 -452.4611 -10.415565 -9.6907875 -9.3427907 -12.213117 -452.4611 0 2002300 -452.46111 -452.46111 0.38730287 0.63225854 0.10513685 0.42451322 -452.46111 0 2002400 -452.46111 -452.46111 0.45028696 1.0874615 0.43716171 -0.17376237 -452.46111 0 2002500 -452.46111 -452.46111 -0.18559183 -0.2547294 -0.2086706 -0.093375489 -452.46111 0 2002600 -452.46111 -452.46111 -0.01870727 -0.012986022 -0.039188151 -0.0039476355 -452.46111 0 2002700 -452.46111 -452.46111 -0.00033968392 -0.0011132811 -0.00016202202 0.00025625141 -452.46111 0 2002800 -452.46111 -452.46111 1.8679525e-06 1.4758453e-05 -2.7668899e-06 -6.3877056e-06 -452.46111 0 2002900 -452.46111 -452.46111 1.3029009e-07 -1.5525611e-06 3.7603392e-09 1.939671e-06 -452.46111 0 2003000 -452.46111 -452.46111 -4.5433262e-09 -1.6816993e-08 1.5022737e-09 1.6847405e-09 -452.46111 0 2003052 -452.46111 -452.46111 -2.5074983e-08 -4.3531933e-08 -9.1521554e-09 -2.2540861e-08 -452.46111 0 Loop time of 1.39509 on 1 procs for 963 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 = -452.46077884 -452.461106368 -452.461106368 Force two-norm initial, final = 0.380035 5.31186e-11 Force max component initial, final = 0.274586 4.63233e-11 Final line search alpha, max atom move = 1 4.63233e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1292 | 1.1292 | 1.1292 | 0.0 | 80.94 Neigh | 0.055521 | 0.055521 | 0.055521 | 0.0 | 3.98 Comm | 0.057368 | 0.057368 | 0.057368 | 0.0 | 4.11 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.08 Other | | 0.1516 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 86 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 : 2003052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003052 -452.45646 -452.45646 176.59377 374.14126 -12.860719 168.50076 -452.45646 0 2003100 -452.45666 -452.45666 2.1848383 2.4072993 2.6768109 1.4704047 -452.45666 0 2003200 -452.45667 -452.45667 5.4608479 7.1635575 6.5191127 2.6998734 -452.45667 0 2003300 -452.45667 -452.45667 -1.019634 -1.4398713 -0.64984813 -0.9691825 -452.45667 0 2003400 -452.45667 -452.45667 -0.26024822 0.44654658 -0.38434983 -0.84294141 -452.45667 0 2003500 -452.45667 -452.45667 0.16279617 0.11472866 0.25425364 0.1194062 -452.45667 0 2003600 -452.45667 -452.45667 -0.065695485 -0.11129397 -0.011686592 -0.074105896 -452.45667 0 2003700 -452.45667 -452.45667 -0.0057743676 -0.012386536 -0.014707562 0.0097709951 -452.45667 0 2003800 -452.45667 -452.45667 0.00086479353 0.00049574553 -0.00037302459 0.0024716596 -452.45667 0 2003900 -452.45667 -452.45667 2.9773207e-05 1.9054305e-05 0.00010101136 -3.0746046e-05 -452.45667 0 2003977 -452.45667 -452.45667 -0.00015638433 -0.00017275574 0.0002132865 -0.00050968374 -452.45667 0 Loop time of 0.962471 on 1 procs for 925 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 = -452.456463002 -452.456668494 -452.456668494 Force two-norm initial, final = 0.439648 6.23394e-07 Force max component initial, final = 0.39821 5.42522e-07 Final line search alpha, max atom move = 1 5.42522e-07 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79577 | 0.79577 | 0.79577 | 0.0 | 82.68 Neigh | 0.03388 | 0.03388 | 0.03388 | 0.0 | 3.52 Comm | 0.041113 | 0.041113 | 0.041113 | 0.0 | 4.27 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.10 Other | | 0.0906 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2003977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003977 -452.45896 -452.45896 -99.277979 -194.27144 -3.8562376 -99.706265 -452.45896 0 2004000 -452.45903 -452.45903 -6.9416249 -5.1000239 -7.7642904 -7.9605606 -452.45903 0 2004100 -452.45904 -452.45904 -2.0808767 -4.0087663 -3.2292098 0.99534613 -452.45904 0 2004200 -452.45904 -452.45904 1.6084414 1.714725 1.5728327 1.5377665 -452.45904 0 2004300 -452.45904 -452.45904 0.16000016 0.080502952 -0.27483896 0.67433648 -452.45904 0 2004400 -452.45904 -452.45904 -0.017322614 -0.024225766 -0.020493263 -0.0072488139 -452.45904 0 2004500 -452.45904 -452.45904 -0.0066735957 -0.0036868937 -0.0048483664 -0.011485527 -452.45904 0 2004600 -452.45904 -452.45904 -0.00098415995 -0.0014256296 0.00071670295 -0.0022435532 -452.45904 0 2004700 -452.45904 -452.45904 0.0011679435 0.0012203314 0.0012607701 0.0010227291 -452.45904 0 2004725 -452.45904 -452.45904 0.00049764165 0.00030818794 0.00025998529 0.00092475171 -452.45904 0 Loop time of 0.720061 on 1 procs for 748 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 = -452.458962718 -452.459040706 -452.459040706 Force two-norm initial, final = 0.234454 1.09026e-06 Force max component initial, final = 0.206788 9.8428e-07 Final line search alpha, max atom move = 1 9.8428e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6166 | 0.6166 | 0.6166 | 0.0 | 85.63 Neigh | 0.016778 | 0.016778 | 0.016778 | 0.0 | 2.33 Comm | 0.020429 | 0.020429 | 0.020429 | 0.0 | 2.84 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.11 Other | | 0.06532 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15533 Ave neighs/atom = 133.905 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 : 2004725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004725 -452.48026 -452.48026 -196.8528 -374.44894 33.145007 -249.25446 -452.48026 0 2004800 -452.48065 -452.48065 -75.954895 -54.772991 -50.247069 -122.84463 -452.48065 0 2004900 -452.48066 -452.48066 4.9507293 -13.105105 14.081346 13.875946 -452.48066 0 2005000 -452.48066 -452.48066 -0.50982857 -0.51388379 -0.050453994 -0.96514792 -452.48066 0 2005062 -452.48066 -452.48066 0.0012371258 -0.046291341 0.038828157 0.011174562 -452.48066 0 Loop time of 0.331338 on 1 procs for 337 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 = -452.480259313 -452.480661302 -452.480661302 Force two-norm initial, final = 0.485457 7.10686e-05 Force max component initial, final = 0.398552 4.92782e-05 Final line search alpha, max atom move = 1 4.92782e-05 Iterations, force evaluations = 337 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24046 | 0.24046 | 0.24046 | 0.0 | 72.57 Neigh | 0.047814 | 0.047814 | 0.047814 | 0.0 | 14.43 Comm | 0.012402 | 0.012402 | 0.012402 | 0.0 | 3.74 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.11 Other | | 0.03023 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005062 -452.51563 -452.51563 -11.647996 38.149839 133.09711 -206.19093 -452.51563 0 2005100 -452.51586 -452.51586 -11.208284 -13.134729 -18.338248 -2.1518743 -452.51586 0 2005200 -452.51588 -452.51588 -2.1890193 -0.45152925 -3.679453 -2.4360757 -452.51588 0 2005300 -452.51588 -452.51588 -0.08639128 -0.1189955 -0.065801641 -0.074376696 -452.51588 0 2005400 -452.51588 -452.51588 0.029591123 0.017391398 0.037302678 0.034079294 -452.51588 0 2005500 -452.51588 -452.51588 -4.8642162e-05 0.00025464849 0.00012528493 -0.00052585991 -452.51588 0 2005600 -452.51588 -452.51588 -2.2562432e-05 -4.9004222e-05 -0.00017302683 0.00015434376 -452.51588 0 2005700 -452.51588 -452.51588 -3.5568977e-06 -4.0884666e-06 -4.2500558e-06 -2.3321708e-06 -452.51588 0 2005800 -452.51588 -452.51588 -3.2636283e-07 8.5948953e-07 -1.5676895e-06 -2.7088849e-07 -452.51588 0 2005870 -452.51588 -452.51588 -1.6988603e-08 -3.0592565e-08 -2.0985641e-08 6.1239584e-10 -452.51588 0 Loop time of 0.777403 on 1 procs for 808 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 = -452.515633052 -452.515880961 -452.515880961 Force two-norm initial, final = 0.27066 4.4368e-11 Force max component initial, final = 0.219438 3.25569e-11 Final line search alpha, max atom move = 1 3.25569e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64068 | 0.64068 | 0.64068 | 0.0 | 82.41 Neigh | 0.038432 | 0.038432 | 0.038432 | 0.0 | 4.94 Comm | 0.024105 | 0.024105 | 0.024105 | 0.0 | 3.10 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.11 Other | | 0.07313 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15528 Ave neighs/atom = 133.862 Neighbor list builds = 90 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 : 2005870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005870 -452.56239 -452.56239 -33.659892 90.759999 106.83484 -298.57451 -452.56239 0 2005900 -452.56281 -452.56281 12.568116 3.5772546 1.1551053 32.971989 -452.56281 0 2006000 -452.56291 -452.56291 -9.2738159 -9.4405914 -9.3562589 -9.0245974 -452.56291 0 2006100 -452.56291 -452.56291 -0.67246187 -0.12523347 -0.4610867 -1.4310654 -452.56291 0 2006200 -452.56291 -452.56291 -0.24481758 -0.24537003 -0.29174405 -0.19733867 -452.56291 0 2006300 -452.56291 -452.56291 0.14546541 0.18538012 0.41466294 -0.16364684 -452.56291 0 2006400 -452.56291 -452.56291 0.0061416811 -0.00028875975 0.013283419 0.0054303835 -452.56291 0 2006500 -452.56291 -452.56291 0.033914515 0.025455572 0.051490723 0.024797249 -452.56291 0 2006600 -452.56291 -452.56291 -0.015950837 -0.016307703 -0.015696059 -0.015848749 -452.56291 0 2006653 -452.56291 -452.56291 0.0022223318 0.0051565897 -0.0016956548 0.0032060606 -452.56291 0 Loop time of 1.09944 on 1 procs for 783 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 = -452.562386665 -452.56291336 -452.56291336 Force two-norm initial, final = 0.361308 6.77777e-06 Force max component initial, final = 0.31775 5.48711e-06 Final line search alpha, max atom move = 1 5.48711e-06 Iterations, force evaluations = 783 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82764 | 0.82764 | 0.82764 | 0.0 | 75.28 Neigh | 0.14671 | 0.14671 | 0.14671 | 0.0 | 13.34 Comm | 0.024084 | 0.024084 | 0.024084 | 0.0 | 2.19 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.07 Other | | 0.1001 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 182 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2006653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006653 -452.61695 -452.61695 -194.81466 -10.329132 -101.18467 -472.93019 -452.61695 0 2006700 -452.61814 -452.61814 -9.7658004 1.612542 5.4642643 -36.374208 -452.61814 0 2006800 -452.61824 -452.61824 -0.80954225 -0.067183749 -0.39858379 -1.9628592 -452.61824 0 2006900 -452.61825 -452.61825 6.7257263 10.332858 2.7588062 7.0855148 -452.61825 0 2007000 -452.61825 -452.61825 -0.60136452 -0.68572647 -0.28208589 -0.83628121 -452.61825 0 2007100 -452.61825 -452.61825 -0.11208839 -0.078171333 -0.24838971 -0.00970413 -452.61825 0 2007200 -452.61825 -452.61825 -0.0021700457 -0.0024346174 -0.0029833624 -0.0010921572 -452.61825 0 2007300 -452.61825 -452.61825 -0.00023177141 -0.0002926563 0.00057160893 -0.00097426687 -452.61825 0 2007400 -452.61825 -452.61825 -2.9100287e-05 -0.00010678637 -3.4389333e-05 5.3874841e-05 -452.61825 0 2007500 -452.61825 -452.61825 -1.9099342e-05 -1.9344024e-05 -1.8061576e-05 -1.9892427e-05 -452.61825 0 2007600 -452.61825 -452.61825 6.4968234e-07 6.7300036e-07 7.5989984e-07 5.1614683e-07 -452.61825 0 2007656 -452.61825 -452.61825 4.1124025e-08 9.2498687e-08 5.627067e-09 2.5246322e-08 -452.61825 0 Loop time of 1.32859 on 1 procs for 1003 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 = -452.616949668 -452.618246674 -452.618246674 Force two-norm initial, final = 0.532559 1.07107e-10 Force max component initial, final = 0.503283 9.8412e-11 Final line search alpha, max atom move = 1 9.8412e-11 Iterations, force evaluations = 1003 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1126 | 1.1126 | 1.1126 | 0.0 | 83.75 Neigh | 0.066021 | 0.066021 | 0.066021 | 0.0 | 4.97 Comm | 0.048943 | 0.048943 | 0.048943 | 0.0 | 3.68 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.08 Other | | 0.09979 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 164 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 : 2007656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007656 -452.67591 -452.67591 -196.93223 -18.894608 -44.031152 -527.87093 -452.67591 0 2007700 -452.67758 -452.67758 52.713082 24.903132 55.160435 78.075678 -452.67758 0 2007800 -452.67766 -452.67766 11.926959 11.319864 13.094418 11.366596 -452.67766 0 2007900 -452.67768 -452.67768 -3.1267288 -2.8851643 -2.7392975 -3.7557245 -452.67768 0 2008000 -452.67769 -452.67769 0.39518634 0.44742612 -0.56375826 1.3018912 -452.67769 0 2008100 -452.67769 -452.67769 -0.31473333 -0.36822769 -0.14857909 -0.42739321 -452.67769 0 2008200 -452.67769 -452.67769 -0.10846333 -0.19093191 -0.13081952 -0.003638569 -452.67769 0 2008300 -452.67769 -452.67769 0.095156812 -0.051879885 0.22175511 0.11559521 -452.67769 0 2008383 -452.67769 -452.67769 0.0027755031 0.0097353542 0.016450623 -0.017859468 -452.67769 0 Loop time of 0.865167 on 1 procs for 727 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 = -452.675907483 -452.677685902 -452.677685902 Force two-norm initial, final = 0.585285 2.81073e-05 Force max component initial, final = 0.561679 1.9006e-05 Final line search alpha, max atom move = 1 1.9006e-05 Iterations, force evaluations = 727 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64091 | 0.64091 | 0.64091 | 0.0 | 74.08 Neigh | 0.10228 | 0.10228 | 0.10228 | 0.0 | 11.82 Comm | 0.040833 | 0.040833 | 0.040833 | 0.0 | 4.72 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.08 Other | | 0.08028 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 252 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2008383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008383 -452.73687 -452.73687 -233.60584 -8.6137512 -230.5584 -461.64536 -452.73687 0 2008400 -452.73937 -452.73937 -278.53153 -317.92979 -233.42424 -284.24057 -452.73937 0 2008500 -452.74054 -452.74054 45.048488 78.727217 65.627029 -9.2087827 -452.74054 0 2008600 -452.74077 -452.74077 0.62158466 -1.1042849 -1.202923 4.1719618 -452.74077 0 2008700 -452.7408 -452.7408 3.7075907 3.4462281 3.8368995 3.8396446 -452.7408 0 2008800 -452.74081 -452.74081 0.18026365 -2.4382469 -3.6579443 6.6369821 -452.74081 0 2008900 -452.74081 -452.74081 0.33827812 0.39498681 0.39423002 0.22561753 -452.74081 0 2009000 -452.74081 -452.74081 -0.38241006 -0.62475838 -0.50318637 -0.019285433 -452.74081 0 2009100 -452.74081 -452.74081 0.80055072 1.2221713 -0.15648309 1.335964 -452.74081 0 2009200 -452.74081 -452.74081 -0.07539642 -0.071126199 -0.19160707 0.036544008 -452.74081 0 2009300 -452.74081 -452.74081 0.12660513 0.20907195 0.0077109241 0.16303253 -452.74081 0 2009344 -452.74081 -452.74081 0.013600054 0.028718539 -3.0862409e-05 0.012112486 -452.74081 0 Loop time of 1.10628 on 1 procs for 961 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 = -452.736874615 -452.740813763 -452.740813763 Force two-norm initial, final = 0.582009 3.76296e-05 Force max component initial, final = 0.49114 3.05371e-05 Final line search alpha, max atom move = 1 3.05371e-05 Iterations, force evaluations = 961 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80246 | 0.80246 | 0.80246 | 0.0 | 72.54 Neigh | 0.17914 | 0.17914 | 0.17914 | 0.0 | 16.19 Comm | 0.037714 | 0.037714 | 0.037714 | 0.0 | 3.41 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.09 Other | | 0.08579 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 389 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009344 -452.81686 -452.81686 -874.76282 -585.06713 -514.20875 -1525.0126 -452.81686 0 2009400 -452.82793 -452.82793 15.507356 25.430528 21.516339 -0.42479907 -452.82793 0 2009500 -452.82888 -452.82888 -0.95302802 -8.2035593 -9.6295412 14.974016 -452.82888 0 2009600 -452.829 -452.829 -44.312792 -35.22933 -32.497508 -65.211539 -452.829 0 2009700 -452.82903 -452.82903 -4.7512945 -5.1136765 -5.3641416 -3.7760652 -452.82903 0 2009800 -452.82904 -452.82904 0.91694631 0.83670429 0.73414349 1.1799912 -452.82904 0 2009900 -452.82904 -452.82904 1.0854239 1.4976549 1.585563 0.17305357 -452.82904 0 2010000 -452.82904 -452.82904 -0.36157581 0.031926156 0.17842231 -1.2950759 -452.82904 0 2010100 -452.82904 -452.82904 -0.30110355 -0.14757027 -0.15001958 -0.60572081 -452.82904 0 2010200 -452.82904 -452.82904 -0.023547234 -0.035139728 -0.010544931 -0.024957043 -452.82904 0 2010300 -452.82904 -452.82904 -0.0058065391 0.0025296871 -0.0096970546 -0.01025225 -452.82904 0 2010342 -452.82904 -452.82904 -0.0050010621 -0.00047083435 -0.0066605662 -0.0078717857 -452.82904 0 Loop time of 1.16709 on 1 procs for 998 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 = -452.816864614 -452.829041513 -452.829041513 Force two-norm initial, final = 1.85075 1.53047e-05 Force max component initial, final = 1.62195 8.37417e-06 Final line search alpha, max atom move = 1 8.37417e-06 Iterations, force evaluations = 998 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82748 | 0.82748 | 0.82748 | 0.0 | 70.90 Neigh | 0.19705 | 0.19705 | 0.19705 | 0.0 | 16.88 Comm | 0.053972 | 0.053972 | 0.053972 | 0.0 | 4.62 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.09 Other | | 0.08731 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 415 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2010342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010342 -452.92926 -452.92926 -469.10999 -174.49467 -292.20843 -940.62686 -452.92926 0 2010400 -452.93447 -452.93447 -10.835354 -1.9206942 11.340914 -41.926283 -452.93447 0 2010500 -452.93482 -452.93482 17.973552 18.764946 9.5857738 25.569937 -452.93482 0 2010600 -452.93483 -452.93483 2.4128563 5.0009927 5.5849371 -3.3473609 -452.93483 0 2010700 -452.93483 -452.93483 -0.26140067 -1.6674467 1.5207085 -0.63746384 -452.93483 0 2010800 -452.93483 -452.93483 -0.438675 -0.61939986 0.28428264 -0.98090777 -452.93483 0 2010900 -452.93483 -452.93483 0.28183861 0.33457059 0.16048095 0.35046427 -452.93483 0 2011000 -452.93483 -452.93483 -0.061819849 -0.030900336 -0.10327097 -0.051288239 -452.93483 0 2011100 -452.93483 -452.93483 -0.0004849289 -7.349565e-05 0.00052195993 -0.001903251 -452.93483 0 2011198 -452.93483 -452.93483 -2.6696884e-05 -6.421261e-05 -8.6981932e-05 7.110389e-05 -452.93483 0 Loop time of 0.924675 on 1 procs for 856 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 = -452.929256582 -452.93483002 -452.93483002 Force two-norm initial, final = 1.09785 2.9451e-07 Force max component initial, final = 0.999809 9.24288e-08 Final line search alpha, max atom move = 1 9.24288e-08 Iterations, force evaluations = 856 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70854 | 0.70854 | 0.70854 | 0.0 | 76.63 Neigh | 0.098737 | 0.098737 | 0.098737 | 0.0 | 10.68 Comm | 0.039669 | 0.039669 | 0.039669 | 0.0 | 4.29 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.09 Other | | 0.07672 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 248 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2011198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011198 -453.03424 -453.03424 -317.33755 -33.480646 -193.74667 -724.78534 -453.03424 0 2011200 -453.03443 -453.03443 63.996432 -36.309191 -25.903088 254.20157 -453.03443 0 2011300 -453.03842 -453.03842 14.773317 54.176097 66.954097 -76.810244 -453.03842 0 2011400 -453.03849 -453.03849 3.4891315 -3.8913015 5.210957 9.1477391 -453.03849 0 2011500 -453.03851 -453.03851 -0.5422224 -0.64032148 -0.48717201 -0.49917371 -453.03851 0 2011600 -453.03851 -453.03851 -0.91060719 -1.7668429 -0.78711744 -0.17786126 -453.03851 0 2011700 -453.03851 -453.03851 -0.16940942 -0.079740814 -0.31962315 -0.1088643 -453.03851 0 2011800 -453.03851 -453.03851 -0.0044313542 -0.00054035231 -0.0065155344 -0.006238176 -453.03851 0 2011900 -453.03851 -453.03851 -0.00060805449 7.169823e-05 -0.001049831 -0.00084603073 -453.03851 0 2012000 -453.03851 -453.03851 2.9048613e-08 4.6537379e-07 4.2226244e-07 -8.0049039e-07 -453.03851 0 2012023 -453.03851 -453.03851 -3.8120673e-09 9.6123511e-08 1.0772448e-07 -2.1528419e-07 -453.03851 0 Loop time of 1.58693 on 1 procs for 825 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 = -453.034241736 -453.038507902 -453.038507902 Force two-norm initial, final = 0.835756 6.48902e-10 Force max component initial, final = 0.770163 2.28821e-10 Final line search alpha, max atom move = 1 2.28821e-10 Iterations, force evaluations = 825 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.128 | 1.128 | 1.128 | 0.0 | 71.08 Neigh | 0.20278 | 0.20278 | 0.20278 | 0.0 | 12.78 Comm | 0.082212 | 0.082212 | 0.082212 | 0.0 | 5.18 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.06 Other | | 0.1729 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 274 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012023 -453.12862 -453.12862 -210.06164 -6.3640306 -159.52581 -464.29508 -453.12862 0 2012100 -453.13175 -453.13175 -53.837348 0.50165094 -25.828404 -136.18529 -453.13175 0 2012200 -453.13185 -453.13185 7.4457537 10.507444 12.552227 -0.72241 -453.13185 0 2012300 -453.13185 -453.13185 0.50305437 0.91380861 0.3246075 0.27074701 -453.13185 0 2012400 -453.13185 -453.13185 -0.32291924 -0.4549862 -0.21594042 -0.2978311 -453.13185 0 2012500 -453.13185 -453.13185 -0.10280172 -0.11149385 -0.084004208 -0.11290711 -453.13185 0 2012600 -453.13185 -453.13185 -0.039311675 -0.12517035 0.0071949232 4.0401141e-05 -453.13185 0 2012700 -453.13185 -453.13185 -0.16038028 -0.097385388 -0.17066399 -0.21309146 -453.13185 0 2012749 -453.13185 -453.13185 -0.02077687 -0.051961789 -0.061545831 0.051177009 -453.13185 0 Loop time of 0.680335 on 1 procs for 726 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 = -453.12861883 -453.131849557 -453.131849557 Force two-norm initial, final = 0.566663 0.000113099 Force max component initial, final = 0.493261 6.53744e-05 Final line search alpha, max atom move = 1 6.53744e-05 Iterations, force evaluations = 726 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47845 | 0.47845 | 0.47845 | 0.0 | 70.33 Neigh | 0.12076 | 0.12076 | 0.12076 | 0.0 | 17.75 Comm | 0.024167 | 0.024167 | 0.024167 | 0.0 | 3.55 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.10 Other | | 0.05613 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 230 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012749 -453.21781 -453.21781 -152.68407 -130.67576 -276.30739 -51.069045 -453.21781 0 2012800 -453.2198 -453.2198 25.843183 32.941879 21.086835 23.500835 -453.2198 0 2012900 -453.21984 -453.21984 -7.8977672 -3.547218 -4.6877043 -15.458379 -453.21984 0 2013000 -453.21985 -453.21985 6.7120919 5.5531458 4.5064322 10.076698 -453.21985 0 2013100 -453.21986 -453.21986 0.98599174 2.728095 1.1972012 -0.96732101 -453.21986 0 2013200 -453.21986 -453.21986 -0.50151323 -0.73530095 -0.61978721 -0.14945153 -453.21986 0 2013300 -453.21986 -453.21986 -0.089049513 0.46690324 -0.29448875 -0.43956303 -453.21986 0 2013400 -453.21986 -453.21986 -0.058815642 -0.043926957 -0.076386647 -0.056133321 -453.21986 0 2013497 -453.21986 -453.21986 0.0033823918 -0.00077267369 0.023581453 -0.012661604 -453.21986 0 Loop time of 1.27057 on 1 procs for 748 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 = -453.217806817 -453.219857812 -453.219857812 Force two-norm initial, final = 0.386155 2.92077e-05 Force max component initial, final = 0.293489 2.50477e-05 Final line search alpha, max atom move = 1 2.50477e-05 Iterations, force evaluations = 748 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88053 | 0.88053 | 0.88053 | 0.0 | 69.30 Neigh | 0.20868 | 0.20868 | 0.20868 | 0.0 | 16.42 Comm | 0.065739 | 0.065739 | 0.065739 | 0.0 | 5.17 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.06 Other | | 0.1148 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 261 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2013497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013497 -453.29503 -453.29503 -290.51625 -226.19381 -77.768688 -567.58625 -453.29503 0 2013500 -453.29517 -453.29517 -428.76766 -414.2282 -496.59193 -375.48285 -453.29517 0 2013600 -453.29727 -453.29727 18.139054 3.4044984 1.7747708 49.237894 -453.29727 0 2013700 -453.29733 -453.29733 -1.6319548 0.34936597 2.4975857 -7.7428161 -453.29733 0 2013800 -453.29734 -453.29734 2.7856248 -0.0086926119 -1.9873832 10.35295 -453.29734 0 2013900 -453.29735 -453.29735 6.6442078 4.8684852 3.5599156 11.504223 -453.29735 0 2014000 -453.29736 -453.29736 0.005366885 -0.042792415 -0.086301791 0.14519486 -453.29736 0 2014100 -453.29736 -453.29736 0.18589918 -0.76664149 1.0926002 0.23173885 -453.29736 0 2014200 -453.29736 -453.29736 -0.0084757991 -0.019377815 -0.025820256 0.019770673 -453.29736 0 2014293 -453.29736 -453.29736 0.024531681 0.0066591142 0.052411735 0.014524195 -453.29736 0 Loop time of 1.36994 on 1 procs for 796 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 = -453.295026228 -453.297356155 -453.297356155 Force two-norm initial, final = 0.680354 7.05611e-05 Force max component initial, final = 0.602799 5.56526e-05 Final line search alpha, max atom move = 1 5.56526e-05 Iterations, force evaluations = 796 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97563 | 0.97563 | 0.97563 | 0.0 | 71.22 Neigh | 0.24359 | 0.24359 | 0.24359 | 0.0 | 17.78 Comm | 0.029731 | 0.029731 | 0.029731 | 0.0 | 2.17 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.06 Other | | 0.12 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 345 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2014293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014293 -453.34669 -453.34669 -300.8586 -311.35433 14.727353 -605.94882 -453.34669 0 2014300 -453.34719 -453.34719 -571.78868 -743.02746 -600.14437 -372.19422 -453.34719 0 2014400 -453.34844 -453.34844 -11.743415 -2.9401601 -2.7460831 -29.544002 -453.34844 0 2014500 -453.34847 -453.34847 15.075603 22.907507 14.889975 7.429326 -453.34847 0 2014600 -453.34847 -453.34847 0.11558977 0.88714118 0.011916284 -0.55228816 -453.34847 0 2014700 -453.34847 -453.34847 -1.9860051 -0.31771021 0.89299288 -6.5332979 -453.34847 0 2014800 -453.34847 -453.34847 -0.36465283 -0.26514697 0.033772524 -0.86258405 -453.34847 0 2014900 -453.34847 -453.34847 -0.013253778 -0.024137296 -0.065738445 0.050114407 -453.34847 0 2014903 -453.34847 -453.34847 0.010698179 0.00050458479 0.019142044 0.01244791 -453.34847 0 Loop time of 0.55851 on 1 procs for 610 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 = -453.346691079 -453.348469307 -453.348469307 Force two-norm initial, final = 0.73877 7.38769e-05 Force max component initial, final = 0.643461 3.05128e-05 Final line search alpha, max atom move = 1 3.05128e-05 Iterations, force evaluations = 610 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38773 | 0.38773 | 0.38773 | 0.0 | 69.42 Neigh | 0.10142 | 0.10142 | 0.10142 | 0.0 | 18.16 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 3.83 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.11 Other | | 0.04725 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 238 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2014903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014903 -453.37315 -453.37315 -161.48097 -275.61648 87.224872 -296.05129 -453.37315 0 2015000 -453.37363 -453.37363 0.087858248 -2.6726679 -1.9789937 4.9152363 -453.37363 0 2015100 -453.37364 -453.37364 0.49917605 0.55849203 0.23961802 0.6994181 -453.37364 0 2015200 -453.37364 -453.37364 0.46062173 1.2164734 0.79447004 -0.62907819 -453.37364 0 2015300 -453.37364 -453.37364 -0.031451178 -0.041850019 -0.022337533 -0.030165982 -453.37364 0 2015400 -453.37364 -453.37364 -0.0017030581 -0.0014189079 -0.0031394569 -0.00055080937 -453.37364 0 2015500 -453.37364 -453.37364 -0.015520525 -0.0096556027 -0.015909488 -0.020996485 -453.37364 0 2015596 -453.37364 -453.37364 -0.0041109523 -0.0036119387 -0.0064524615 -0.0022684566 -453.37364 0 Loop time of 0.574915 on 1 procs for 693 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.373151977 -453.3736432 -453.3736432 Force two-norm initial, final = 0.446428 8.59409e-06 Force max component initial, final = 0.314333 6.84889e-06 Final line search alpha, max atom move = 1 6.84889e-06 Iterations, force evaluations = 693 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43495 | 0.43495 | 0.43495 | 0.0 | 75.66 Neigh | 0.066198 | 0.066198 | 0.066198 | 0.0 | 11.51 Comm | 0.020625 | 0.020625 | 0.020625 | 0.0 | 3.59 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.11 Other | | 0.05238 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 180 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2015596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015596 -453.37451 -453.37451 -53.050593 -240.78366 148.61031 -66.978429 -453.37451 0 2015600 -453.37456 -453.37456 11.514198 16.585298 1.480958 16.476339 -453.37456 0 2015700 -453.37458 -453.37458 -0.88546445 -0.14520323 -0.72413534 -1.7870548 -453.37458 0 2015800 -453.37458 -453.37458 -0.075896092 -0.079979111 -0.033164243 -0.11454492 -453.37458 0 2015900 -453.37458 -453.37458 -0.024137349 -0.054396078 0.010697303 -0.028713273 -453.37458 0 2016000 -453.37458 -453.37458 0.00087600556 0.0004055478 -0.00060202403 0.0028244929 -453.37458 0 2016100 -453.37458 -453.37458 0.00010609286 8.1843803e-05 7.7779053e-05 0.00015865573 -453.37458 0 2016200 -453.37458 -453.37458 -7.5669516e-08 -3.2335806e-07 3.4117702e-07 -2.4482751e-07 -453.37458 0 2016300 -453.37458 -453.37458 -1.5290907e-09 -7.2938185e-08 4.2956907e-08 2.5394006e-08 -453.37458 0 2016349 -453.37458 -453.37458 5.1585762e-09 -1.2644307e-08 4.1830312e-10 2.7701732e-08 -453.37458 0 Loop time of 0.541366 on 1 procs for 753 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 = -453.374514883 -453.374577717 -453.374577717 Force two-norm initial, final = 0.309076 3.67768e-11 Force max component initial, final = 0.255633 2.94099e-11 Final line search alpha, max atom move = 1 2.94099e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45043 | 0.45043 | 0.45043 | 0.0 | 83.20 Neigh | 0.019127 | 0.019127 | 0.019127 | 0.0 | 3.53 Comm | 0.01798 | 0.01798 | 0.01798 | 0.0 | 3.32 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.12 Other | | 0.05302 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 52 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 : 2016349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016349 -453.35526 -453.35526 51.665479 -177.78344 194.16196 138.61792 -453.35526 0 2016400 -453.3554 -453.3554 14.530694 19.150027 19.329962 5.1120926 -453.3554 0 2016500 -453.35541 -453.35541 -0.26775537 -0.36341765 -0.69297112 0.25312267 -453.35541 0 2016600 -453.35541 -453.35541 -0.53149297 -0.47460921 0.25767835 -1.3775481 -453.35541 0 2016700 -453.35541 -453.35541 0.3151399 0.33467127 0.26802566 0.34272278 -453.35541 0 2016800 -453.35541 -453.35541 0.011811942 0.016962146 0.0026635883 0.015810092 -453.35541 0 2016900 -453.35541 -453.35541 -0.00097289075 0.00030681539 -0.0023730755 -0.00085241219 -453.35541 0 2017000 -453.35541 -453.35541 -0.0003710851 -0.00046907788 -0.0017138451 0.0010696677 -453.35541 0 2017100 -453.35541 -453.35541 1.0965862e-06 1.4488382e-05 4.8325389e-05 -5.9524013e-05 -453.35541 0 2017200 -453.35541 -453.35541 2.706993e-07 2.175045e-07 3.5889722e-07 2.3569617e-07 -453.35541 0 2017284 -453.35541 -453.35541 3.6814227e-09 8.5689422e-09 6.7008417e-09 -4.2255159e-09 -453.35541 0 Loop time of 1.03753 on 1 procs for 935 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 = -453.355259702 -453.355407064 -453.355407064 Force two-norm initial, final = 0.318898 1.81333e-11 Force max component initial, final = 0.206131 9.09935e-12 Final line search alpha, max atom move = 1 9.09935e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85125 | 0.85125 | 0.85125 | 0.0 | 82.05 Neigh | 0.029158 | 0.029158 | 0.029158 | 0.0 | 2.81 Comm | 0.052427 | 0.052427 | 0.052427 | 0.0 | 5.05 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.14 Other | | 0.1031 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017284 -453.31954 -453.31954 322.35445 -63.006118 338.57914 691.49032 -453.31954 0 2017300 -453.3205 -453.3205 5.0747691 -3.5507555 6.0404538 12.734609 -453.3205 0 2017400 -453.32084 -453.32084 1.8947994 -2.8454602 -2.4917935 11.021652 -453.32084 0 2017500 -453.32088 -453.32088 -13.858206 -12.399074 -11.978459 -17.197086 -453.32088 0 2017600 -453.32089 -453.32089 -0.83540268 -0.77719181 0.60635822 -2.3353745 -453.32089 0 2017700 -453.3209 -453.3209 0.58741643 0.73168497 -0.10921759 1.1397819 -453.3209 0 2017800 -453.3209 -453.3209 -0.091205555 0.065989474 -0.29785726 -0.041748877 -453.3209 0 2017900 -453.3209 -453.3209 0.02835496 -0.0066560078 0.14674146 -0.055020568 -453.3209 0 2018000 -453.3209 -453.3209 0.0023858294 0.0077012494 -0.0021243493 0.0015805882 -453.3209 0 2018100 -453.3209 -453.3209 -0.0041434517 -0.0052841352 -0.0020559792 -0.0050902406 -453.3209 0 2018102 -453.3209 -453.3209 -0.0086398165 -0.0082720561 -0.0049303057 -0.012717088 -453.3209 0 Loop time of 1.11223 on 1 procs for 818 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 = -453.319541491 -453.320897038 -453.320897038 Force two-norm initial, final = 0.830477 1.70532e-05 Force max component initial, final = 0.734129 1.34985e-05 Final line search alpha, max atom move = 1 1.34985e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81403 | 0.81403 | 0.81403 | 0.0 | 73.19 Neigh | 0.11274 | 0.11274 | 0.11274 | 0.0 | 10.14 Comm | 0.044659 | 0.044659 | 0.044659 | 0.0 | 4.02 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.08 Other | | 0.1396 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15519 ave 15519 max 15519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15519 Ave neighs/atom = 133.784 Neighbor list builds = 258 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2018102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018102 -453.35593 -453.35593 -305.65259 -104.51613 -172.31901 -640.12263 -453.35593 0 2018200 -453.35769 -453.35769 -11.498044 -4.7567535 -10.517136 -19.220243 -453.35769 0 2018300 -453.35779 -453.35779 1.3567177 -5.0508307 -2.7441514 11.865135 -453.35779 0 2018400 -453.35779 -453.35779 -0.79158329 -1.4393998 -1.4694782 0.53412815 -453.35779 0 2018500 -453.35781 -453.35781 -0.45694178 -0.59019834 -0.49575689 -0.2848701 -453.35781 0 2018600 -453.35781 -453.35781 -0.048736354 0.0061442696 -0.042571668 -0.10978167 -453.35781 0 2018700 -453.35781 -453.35781 0.020987757 0.029177587 0.020390347 0.013395338 -453.35781 0 2018800 -453.35781 -453.35781 0.0045314538 0.0047075111 0.0077182942 0.0011685562 -453.35781 0 2018827 -453.35781 -453.35781 4.2741996e-05 0.0032047265 -0.003071913 -4.587544e-06 -453.35781 0 Loop time of 1.10502 on 1 procs for 725 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 = -453.355925231 -453.357809716 -453.357809716 Force two-norm initial, final = 0.725014 4.9171e-06 Force max component initial, final = 0.679693 3.40193e-06 Final line search alpha, max atom move = 1 3.40193e-06 Iterations, force evaluations = 725 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75707 | 0.75707 | 0.75707 | 0.0 | 68.51 Neigh | 0.19469 | 0.19469 | 0.19469 | 0.0 | 17.62 Comm | 0.031278 | 0.031278 | 0.031278 | 0.0 | 2.83 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.08 Other | | 0.1209 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 280 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2018827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018827 -453.31711 -453.31711 340.02598 -6.1440156 339.36095 686.861 -453.31711 0 2018900 -453.31856 -453.31856 3.3949401 0.50561631 -6.4458362 16.12504 -453.31856 0 2019000 -453.31862 -453.31862 -13.38458 -10.052362 -9.0455059 -21.055871 -453.31862 0 2019100 -453.31866 -453.31866 -4.3236672 -0.26327836 0.75987988 -13.467603 -453.31866 0 2019200 -453.31866 -453.31866 1.2506453 -2.3295987 -3.0201568 9.1016914 -453.31866 0 2019300 -453.31867 -453.31867 -2.4700393 -1.5039552 -6.1026197 0.19645709 -453.31867 0 2019400 -453.31867 -453.31867 -0.0069989697 -0.014269915 -0.039787483 0.033060488 -453.31867 0 2019500 -453.31867 -453.31867 -0.04210893 -0.031676006 -0.034472893 -0.060177889 -453.31867 0 2019587 -453.31867 -453.31867 1.0677477e-06 0.00024657298 -0.00015828232 -8.5087419e-05 -453.31867 0 Loop time of 0.993194 on 1 procs for 760 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 = -453.317106105 -453.318666791 -453.318666791 Force two-norm initial, final = 0.825985 5.916e-07 Force max component initial, final = 0.729211 2.6189e-07 Final line search alpha, max atom move = 1 2.6189e-07 Iterations, force evaluations = 760 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6393 | 0.6393 | 0.6393 | 0.0 | 64.37 Neigh | 0.20419 | 0.20419 | 0.20419 | 0.0 | 20.56 Comm | 0.056989 | 0.056989 | 0.056989 | 0.0 | 5.74 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.09 Other | | 0.09162 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15531 ave 15531 max 15531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15531 Ave neighs/atom = 133.888 Neighbor list builds = 296 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2019587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019587 -453.27312 -453.27312 170.37976 22.350161 186.51899 302.27014 -453.27312 0 2019600 -453.27426 -453.27426 231.49121 348.85262 149.78113 195.83988 -453.27426 0 2019700 -453.27477 -453.27477 -14.871052 -12.470827 -13.508704 -18.633624 -453.27477 0 2019800 -453.27479 -453.27479 10.384439 14.100641 12.468638 4.5840372 -453.27479 0 2019900 -453.27483 -453.27483 0.90040204 1.7727359 2.15528 -1.2268098 -453.27483 0 2020000 -453.27484 -453.27484 -2.4407183 0.074504008 -0.14277 -7.2538889 -453.27484 0 2020100 -453.27484 -453.27484 -4.6110743 -0.50560415 -0.47245356 -12.855165 -453.27484 0 2020200 -453.27484 -453.27484 2.1490047 2.2977174 -1.3477095 5.4970062 -453.27484 0 2020300 -453.27484 -453.27484 -0.94368165 0.14962484 -3.2646346 0.28396479 -453.27484 0 2020400 -453.27485 -453.27485 -6.9707629 -13.430738 -5.8217975 -1.6597534 -453.27485 0 2020500 -453.27485 -453.27485 -0.061645511 0.0013084772 -0.045152834 -0.14109218 -453.27485 0 2020600 -453.27485 -453.27485 -0.015130911 -0.0013370257 -0.02843146 -0.015624248 -453.27485 0 2020700 -453.27485 -453.27485 -0.012195139 -0.011157783 -0.01115914 -0.014268495 -453.27485 0 2020800 -453.27485 -453.27485 -0.00045031951 -0.00056253918 -0.00026096268 -0.00052745667 -453.27485 0 2020900 -453.27485 -453.27485 -0.00019293641 -0.00027041645 -4.134116e-05 -0.00026705161 -453.27485 0 2020906 -453.27485 -453.27485 -1.5456046e-05 -2.26641e-06 -3.219474e-05 -1.1906988e-05 -453.27485 0 Loop time of 1.71141 on 1 procs for 1319 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 = -453.273118909 -453.274845881 -453.274845881 Force two-norm initial, final = 0.399711 4.40409e-08 Force max component initial, final = 0.320964 3.41873e-08 Final line search alpha, max atom move = 1 3.41873e-08 Iterations, force evaluations = 1319 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1958 | 1.1958 | 1.1958 | 0.0 | 69.87 Neigh | 0.27208 | 0.27208 | 0.27208 | 0.0 | 15.90 Comm | 0.054197 | 0.054197 | 0.054197 | 0.0 | 3.17 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.02 Modify | 0.001539 | 0.001539 | 0.001539 | 0.0 | 0.09 Other | | 0.1875 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 492 Dangerous builds = 375 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2020906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020906 -453.22946 -453.22946 143.07547 99.092503 123.05856 207.07536 -453.22946 0 2021000 -453.23037 -453.23037 0.92475649 -1.4204461 -3.0728342 7.2675497 -453.23037 0 2021100 -453.23042 -453.23042 -21.939794 -11.304773 -13.384617 -41.129993 -453.23042 0 2021200 -453.23043 -453.23043 -0.21014795 1.1080312 -2.3242457 0.58577068 -453.23043 0 2021300 -453.23045 -453.23045 3.9696676 4.3377022 3.5237542 4.0475463 -453.23045 0 2021400 -453.23045 -453.23045 -0.20614833 0.030100024 0.087220153 -0.73576516 -453.23045 0 2021500 -453.23046 -453.23046 0.16559333 0.10816868 0.24147726 0.14713406 -453.23046 0 2021600 -453.23046 -453.23046 0.036969279 -0.083139567 0.046790779 0.14725663 -453.23046 0 2021700 -453.23046 -453.23046 0.010805361 0.0085713738 0.023104008 0.00074070059 -453.23046 0 2021800 -453.23046 -453.23046 0.0053444316 0.0061668495 0.0063536173 0.0035128281 -453.23046 0 2021869 -453.23046 -453.23046 -0.0036700411 -0.002164386 -0.0038230637 -0.0050226735 -453.23046 0 Loop time of 1.26982 on 1 procs for 963 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 = -453.229464526 -453.230455178 -453.230455178 Force two-norm initial, final = 0.2982 7.54205e-06 Force max component initial, final = 0.219898 5.33318e-06 Final line search alpha, max atom move = 1 5.33318e-06 Iterations, force evaluations = 963 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89135 | 0.89135 | 0.89135 | 0.0 | 70.19 Neigh | 0.22382 | 0.22382 | 0.22382 | 0.0 | 17.63 Comm | 0.039309 | 0.039309 | 0.039309 | 0.0 | 3.10 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.10 Other | | 0.1139 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 288 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2021869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021869 -453.19065 -453.19065 207.20055 436.23881 75.15242 110.21043 -453.19065 0 2021900 -453.19136 -453.19136 5.1457463 -4.5743058 -9.1671681 29.178713 -453.19136 0 2022000 -453.1914 -453.1914 7.2987877 0.657712 9.9100984 11.328553 -453.1914 0 2022100 -453.19141 -453.19141 0.6979568 1.7197815 0.83375564 -0.45966671 -453.19141 0 2022200 -453.19141 -453.19141 0.26301315 -0.084519966 1.272668 -0.39910858 -453.19141 0 2022300 -453.19141 -453.19141 0.23574445 -0.085031218 0.61434654 0.17791803 -453.19141 0 2022400 -453.19141 -453.19141 -0.05303723 0.011136243 -0.11408907 -0.056158865 -453.19141 0 2022500 -453.19141 -453.19141 -0.0045455446 -0.0060802358 -0.0021351716 -0.0054212264 -453.19141 0 2022576 -453.19141 -453.19141 -1.6041468e-05 0.00042024742 -0.0010139179 0.00054554611 -453.19141 0 Loop time of 1.15542 on 1 procs for 707 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 = -453.190647717 -453.191408369 -453.191408369 Force two-norm initial, final = 0.497489 1.3651e-06 Force max component initial, final = 0.463318 1.0772e-06 Final line search alpha, max atom move = 1 1.0772e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88555 | 0.88555 | 0.88555 | 0.0 | 76.64 Neigh | 0.0683 | 0.0683 | 0.0683 | 0.0 | 5.91 Comm | 0.023998 | 0.023998 | 0.023998 | 0.0 | 2.08 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.07 Other | | 0.1766 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2022576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022576 -453.16619 -453.16619 205.70398 424.71343 49.766991 142.63151 -453.16619 0 2022600 -453.1667 -453.1667 -25.63402 -53.798036 -35.087169 11.983145 -453.1667 0 2022700 -453.16673 -453.16673 -0.32389149 -3.4365505 -0.62240813 3.0872841 -453.16673 0 2022800 -453.16673 -453.16673 0.44078064 -1.5777012 5.5827767 -2.6827335 -453.16673 0 2022900 -453.16674 -453.16674 1.4839472 4.679999 -1.0069331 0.7787757 -453.16674 0 2023000 -453.16674 -453.16674 -0.0030746209 1.5491707 1.7928358 -3.3512304 -453.16674 0 2023100 -453.16674 -453.16674 -0.0058016123 0.0061704654 -0.033750837 0.010175535 -453.16674 0 2023200 -453.16674 -453.16674 -0.00036321609 -0.0001664231 -0.00039226142 -0.00053096376 -453.16674 0 2023300 -453.16674 -453.16674 1.0007514e-07 2.6966534e-06 -9.0425052e-07 -1.4921775e-06 -453.16674 0 2023393 -453.16674 -453.16674 -5.6749764e-07 2.077709e-07 -1.1335933e-06 -7.7667053e-07 -453.16674 0 Loop time of 0.947179 on 1 procs for 817 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 = -453.166190639 -453.166736772 -453.166736772 Force two-norm initial, final = 0.487497 1.49046e-09 Force max component initial, final = 0.451139 1.2045e-09 Final line search alpha, max atom move = 1 1.2045e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6483 | 0.6483 | 0.6483 | 0.0 | 68.45 Neigh | 0.12626 | 0.12626 | 0.12626 | 0.0 | 13.33 Comm | 0.039825 | 0.039825 | 0.039825 | 0.0 | 4.20 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.09 Other | | 0.1318 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2023393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023393 -453.15143 -453.15143 176.63497 387.19762 12.87609 129.83121 -453.15143 0 2023400 -453.15165 -453.15165 -26.133608 -12.169939 -77.944882 11.713995 -453.15165 0 2023500 -453.15171 -453.15171 0.85188303 0.07619288 -0.1599739 2.6394301 -453.15171 0 2023600 -453.15172 -453.15172 3.6758355 0.91178359 2.7944542 7.3212686 -453.15172 0 2023700 -453.15172 -453.15172 0.23933666 0.36658751 0.84525593 -0.49383346 -453.15172 0 2023800 -453.15172 -453.15172 -0.26865713 -0.59793603 -0.24357278 0.035537422 -453.15172 0 2023900 -453.15172 -453.15172 0.057422121 0.010478544 0.14955666 0.012231159 -453.15172 0 2024000 -453.15172 -453.15172 0.0060074013 0.0008560124 0.0072248995 0.0099412919 -453.15172 0 2024100 -453.15172 -453.15172 -2.6755797e-05 0.00056907131 -0.00086579687 0.00021645817 -453.15172 0 2024137 -453.15172 -453.15172 2.0194121e-05 -0.00032366269 -0.00029981664 0.0006840617 -453.15172 0 Loop time of 1.08867 on 1 procs for 744 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 = -453.151425194 -453.151721758 -453.151721758 Force two-norm initial, final = 0.43885 8.70334e-07 Force max component initial, final = 0.411339 7.26776e-07 Final line search alpha, max atom move = 1 7.26776e-07 Iterations, force evaluations = 744 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91249 | 0.91249 | 0.91249 | 0.0 | 83.82 Neigh | 0.082002 | 0.082002 | 0.082002 | 0.0 | 7.53 Comm | 0.022228 | 0.022228 | 0.022228 | 0.0 | 2.04 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.07 Other | | 0.07108 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 160 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2024137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024137 -453.13611 -453.13611 -26.902849 -19.240057 -52.532453 -8.9360368 -453.13611 0 2024200 -453.13612 -453.13612 -2.0127313 -2.6286629 -2.7084953 -0.70103563 -453.13612 0 2024300 -453.13612 -453.13612 0.47524913 1.2402979 1.095173 -0.90972352 -453.13612 0 2024400 -453.13613 -453.13613 3.3624381 9.8121906 -3.3885049 3.6636286 -453.13613 0 2024500 -453.13613 -453.13613 0.003950226 0.024428821 0.0051042989 -0.017682442 -453.13613 0 2024600 -453.13613 -453.13613 -0.042446575 -0.0011892598 -0.087720762 -0.038429705 -453.13613 0 2024621 -453.13613 -453.13613 0.01123817 0.015680524 0.0047316335 0.013302353 -453.13613 0 Loop time of 0.585249 on 1 procs for 484 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 = -453.136113355 -453.136125381 -453.136125381 Force two-norm initial, final = 0.0608828 3.37736e-05 Force max component initial, final = 0.0558131 1.66594e-05 Final line search alpha, max atom move = 1 1.66594e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45567 | 0.45567 | 0.45567 | 0.0 | 77.86 Neigh | 0.058847 | 0.058847 | 0.058847 | 0.0 | 10.06 Comm | 0.014182 | 0.014182 | 0.014182 | 0.0 | 2.42 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.09 Other | | 0.05594 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 2024621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024621 -453.11814 -453.11814 -197.69234 -338.41926 -116.9821 -137.67565 -453.11814 0 2024700 -453.11833 -453.11833 -6.9784083 -9.2417398 -9.502366 -2.1911192 -453.11833 0 2024800 -453.11834 -453.11834 0.010324266 4.6702393 -0.22529196 -4.4139745 -453.11834 0 2024900 -453.11834 -453.11834 0.19090831 -0.086453789 0.24607614 0.41310258 -453.11834 0 2025000 -453.11834 -453.11834 -0.071197213 -0.017086786 -0.57888802 0.38238316 -453.11834 0 2025100 -453.11834 -453.11834 -0.0043055634 -2.0105303e-05 -0.002526798 -0.010369787 -453.11834 0 2025200 -453.11834 -453.11834 -0.032570834 -0.028669025 -0.036434529 -0.032608949 -453.11834 0 2025300 -453.11834 -453.11834 0.00015836604 -0.0016030241 0.0066328327 -0.0045547106 -453.11834 0 2025400 -453.11834 -453.11834 -5.2721969e-05 -7.3233605e-05 -8.3590671e-05 -1.3416314e-06 -453.11834 0 2025500 -453.11834 -453.11834 -1.0322699e-06 -1.0229002e-06 -8.9575342e-07 -1.1781559e-06 -453.11834 0 2025592 -453.11834 -453.11834 7.7080783e-09 1.9337604e-09 9.5070608e-09 1.1683414e-08 -453.11834 0 Loop time of 0.929826 on 1 procs for 971 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 = -453.11814058 -453.11834018 -453.11834018 Force two-norm initial, final = 0.410616 2.23273e-11 Force max component initial, final = 0.359548 1.24114e-11 Final line search alpha, max atom move = 1 1.24114e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77401 | 0.77401 | 0.77401 | 0.0 | 83.24 Neigh | 0.045901 | 0.045901 | 0.045901 | 0.0 | 4.94 Comm | 0.027483 | 0.027483 | 0.027483 | 0.0 | 2.96 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.11 Other | | 0.08121 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2025592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025592 -453.10951 -453.10951 -229.55219 -349.19572 -150.93171 -188.52914 -453.10951 0 2025600 -453.10984 -453.10984 6.0422356 -16.503512 8.7562809 25.873938 -453.10984 0 2025700 -453.10993 -453.10993 9.9834593 15.582194 16.570665 -2.2024811 -453.10993 0 2025800 -453.10993 -453.10993 -7.1305921 -1.9299007 -6.1409954 -13.32088 -453.10993 0 2025900 -453.10994 -453.10994 0.4421956 0.6772568 0.61199849 0.037331511 -453.10994 0 2026000 -453.10994 -453.10994 -0.10721716 0.048066678 0.15422878 -0.52394695 -453.10994 0 2026100 -453.10994 -453.10994 0.59946393 1.2056117 1.6684161 -1.075636 -453.10994 0 2026200 -453.10994 -453.10994 -0.018482074 0.0073853769 -0.027800651 -0.035030946 -453.10994 0 2026300 -453.10994 -453.10994 -0.0095573033 -0.0092271505 -0.0089031576 -0.010541602 -453.10994 0 2026400 -453.10994 -453.10994 -5.9429025e-06 -3.2184343e-06 -1.3530177e-05 -1.0800967e-06 -453.10994 0 2026481 -453.10994 -453.10994 1.0839383e-07 -1.4601037e-06 1.0086903e-06 7.7659488e-07 -453.10994 0 Loop time of 0.905717 on 1 procs for 889 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 = -453.109510815 -453.109939245 -453.109939245 Force two-norm initial, final = 0.45789 2.16237e-09 Force max component initial, final = 0.370958 1.55123e-09 Final line search alpha, max atom move = 1 1.55123e-09 Iterations, force evaluations = 889 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70065 | 0.70065 | 0.70065 | 0.0 | 77.36 Neigh | 0.085651 | 0.085651 | 0.085651 | 0.0 | 9.46 Comm | 0.028042 | 0.028042 | 0.028042 | 0.0 | 3.10 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.11 Other | | 0.09023 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 173 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026481 -453.11218 -453.11218 -423.95498 -706.12705 -246.34345 -319.39445 -453.11218 0 2026500 -453.11325 -453.11325 -28.405802 -29.50845 -4.9273915 -50.781564 -453.11325 0 2026600 -453.11333 -453.11333 -9.9033498 -14.574523 -12.026832 -3.1086947 -453.11333 0 2026700 -453.11333 -453.11333 -0.72804125 -3.5320662 1.1492727 0.19866982 -453.11333 0 2026800 -453.11333 -453.11333 1.0429507 2.1656716 0.20287662 0.76030375 -453.11333 0 2026900 -453.11333 -453.11333 0.25864002 0.19141774 0.40820727 0.17629504 -453.11333 0 2027000 -453.11333 -453.11333 0.0044763428 0.0062409543 0.0010729309 0.006115143 -453.11333 0 2027100 -453.11333 -453.11333 0.0019716292 0.0030450176 0.00054479458 0.0023250755 -453.11333 0 2027200 -453.11333 -453.11333 2.9101049e-07 2.0327686e-05 -1.6800851e-05 -2.6538036e-06 -453.11333 0 2027300 -453.11333 -453.11333 -7.5652535e-09 1.715625e-08 2.4409881e-09 -4.2292999e-08 -453.11333 0 2027400 -453.11333 -453.11333 7.9500235e-09 -2.3420224e-10 3.1776963e-09 2.0906576e-08 -453.11333 0 2027453 -453.11333 -453.11333 -2.5835462e-08 -1.7402341e-08 -2.7314007e-08 -3.2790038e-08 -453.11333 0 Loop time of 0.982357 on 1 procs for 972 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 = -453.112183214 -453.113334211 -453.113334211 Force two-norm initial, final = 0.873724 4.92801e-11 Force max component initial, final = 0.750035 3.48209e-11 Final line search alpha, max atom move = 1 3.48209e-11 Iterations, force evaluations = 972 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73623 | 0.73623 | 0.73623 | 0.0 | 74.94 Neigh | 0.077325 | 0.077325 | 0.077325 | 0.0 | 7.87 Comm | 0.045316 | 0.045316 | 0.045316 | 0.0 | 4.61 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.11 Other | | 0.1222 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 168 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2027453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027453 -453.12257 -453.12257 -198.68424 -196.23049 -214.26937 -185.55285 -453.12257 0 2027500 -453.12312 -453.12312 14.045117 20.091357 19.473033 2.5709614 -453.12312 0 2027600 -453.12314 -453.12314 0.47849601 -1.9169235 -2.4531386 5.8055501 -453.12314 0 2027700 -453.12314 -453.12314 0.80664415 1.2109139 1.2401569 -0.031138378 -453.12314 0 2027800 -453.12314 -453.12314 -0.063683662 -0.017916677 -0.077959576 -0.095174733 -453.12314 0 2027894 -453.12314 -453.12314 -0.013190552 0.018274606 -0.04944143 -0.0084048311 -453.12314 0 Loop time of 0.438271 on 1 procs for 441 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 = -453.122569292 -453.123138522 -453.123138522 Force two-norm initial, final = 0.380325 6.5452e-05 Force max component initial, final = 0.227543 5.24998e-05 Final line search alpha, max atom move = 1 5.24998e-05 Iterations, force evaluations = 441 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31974 | 0.31974 | 0.31974 | 0.0 | 72.96 Neigh | 0.061873 | 0.061873 | 0.061873 | 0.0 | 14.12 Comm | 0.015978 | 0.015978 | 0.015978 | 0.0 | 3.65 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.11 Other | | 0.04007 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 142 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2027894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027894 -453.13278 -453.13278 -120.91719 -71.737745 -216.30047 -74.713348 -453.13278 0 2027900 -453.13311 -453.13311 -359.94815 -548.53421 -283.3722 -247.93804 -453.13311 0 2028000 -453.13321 -453.13321 0.98744585 1.7479875 0.84165846 0.37269156 -453.13321 0 2028100 -453.13321 -453.13321 0.56676815 1.3752854 2.1462419 -1.8212229 -453.13321 0 2028200 -453.13321 -453.13321 0.30830759 0.46600366 0.24106919 0.21784991 -453.13321 0 2028300 -453.13321 -453.13321 -0.046421628 -0.19545546 0.010760891 0.045429687 -453.13321 0 2028400 -453.13321 -453.13321 -0.002633906 -0.0031156 -0.0014885282 -0.0032975899 -453.13321 0 2028500 -453.13321 -453.13321 -0.00062109559 -0.00039173735 -0.00087885323 -0.0005926962 -453.13321 0 2028600 -453.13321 -453.13321 0.00053303231 0.00052577868 0.00052383965 0.0005494786 -453.13321 0 2028686 -453.13321 -453.13321 7.1658427e-07 1.022202e-06 4.0395392e-07 7.2359683e-07 -453.13321 0 Loop time of 0.686662 on 1 procs for 792 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 = -453.132781952 -453.133207393 -453.133207393 Force two-norm initial, final = 0.271458 1.42262e-09 Force max component initial, final = 0.229676 1.08531e-09 Final line search alpha, max atom move = 1 1.08531e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57386 | 0.57386 | 0.57386 | 0.0 | 83.57 Neigh | 0.016811 | 0.016811 | 0.016811 | 0.0 | 2.45 Comm | 0.022112 | 0.022112 | 0.022112 | 0.0 | 3.22 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.12 Other | | 0.07288 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 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 : 2028686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028686 -453.13919 -453.13919 52.598736 76.417997 -187.09718 268.47539 -453.13919 0 2028700 -453.13954 -453.13954 -142.1711 -118.1755 -113.28337 -195.05442 -453.13954 0 2028800 -453.13988 -453.13988 0.70885003 -8.5579714 14.264796 -3.580274 -453.13988 0 2028900 -453.13993 -453.13993 4.083461 1.2079812 0.1686447 10.873757 -453.13993 0 2029000 -453.13995 -453.13995 -0.53777957 -2.2421355 -1.8822018 2.5109986 -453.13995 0 2029100 -453.13996 -453.13996 1.4430841 0.98776979 1.1586637 2.1828188 -453.13996 0 2029200 -453.13996 -453.13996 0.63716419 1.0628321 1.1226283 -0.27396775 -453.13996 0 2029300 -453.13996 -453.13996 2.4387115 1.1144592 0.057410981 6.1442644 -453.13996 0 2029400 -453.13996 -453.13996 -3.5458594 -3.6901082 -4.7973881 -2.1500821 -453.13996 0 2029500 -453.13996 -453.13996 0.52354826 1.4426587 0.66241616 -0.53443007 -453.13996 0 2029600 -453.13996 -453.13996 -0.22439285 -1.137402 -1.5326875 1.996911 -453.13996 0 2029700 -453.13996 -453.13996 -0.18358287 -0.16084109 -0.53448096 0.14457344 -453.13996 0 2029800 -453.13996 -453.13996 -0.0065317152 -0.040497075 -0.014918697 0.035820626 -453.13996 0 2029900 -453.13996 -453.13996 0.0027512674 0.0042660883 -0.0022089484 0.0061966624 -453.13996 0 2030000 -453.13996 -453.13996 -0.0025888626 -0.0026806628 -0.0019958188 -0.0030901063 -453.13996 0 2030100 -453.13996 -453.13996 1.8658556e-05 6.4350903e-05 0.0001716575 -0.00018003274 -453.13996 0 2030151 -453.13996 -453.13996 -8.8020706e-08 -1.0905298e-05 1.4572531e-05 -3.9312951e-06 -453.13996 0 Loop time of 1.46992 on 1 procs for 1465 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.139194208 -453.139962751 -453.139962751 Force two-norm initial, final = 0.364442 2.26501e-08 Force max component initial, final = 0.285057 1.54799e-08 Final line search alpha, max atom move = 1 1.54799e-08 Iterations, force evaluations = 1465 2930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1086 | 1.1086 | 1.1086 | 0.0 | 75.42 Neigh | 0.16374 | 0.16374 | 0.16374 | 0.0 | 11.14 Comm | 0.050232 | 0.050232 | 0.050232 | 0.0 | 3.42 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.02 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.11 Other | | 0.1454 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 356 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2030151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030151 -453.15206 -453.15206 -254.42466 -87.873822 -198.07311 -477.32705 -453.15206 0 2030200 -453.15271 -453.15271 15.813237 2.3915862 -1.382292 46.430417 -453.15271 0 2030300 -453.15274 -453.15274 -19.29868 -23.112747 -23.890616 -10.892678 -453.15274 0 2030400 -453.15275 -453.15275 0.27512317 0.68806426 -1.4406608 1.5779661 -453.15275 0 2030500 -453.15275 -453.15275 -3.8467172 -1.4148674 -2.32043 -7.8048542 -453.15275 0 2030600 -453.15275 -453.15275 0.073852655 0.90883246 -0.05349641 -0.63377809 -453.15275 0 2030700 -453.15275 -453.15275 -0.025046581 -0.033958638 -0.023296777 -0.017884329 -453.15275 0 2030800 -453.15275 -453.15275 -0.064394254 0.022042087 -0.099324664 -0.11590019 -453.15275 0 2030900 -453.15275 -453.15275 -0.040997909 0.00058005189 -0.1109706 -0.01260318 -453.15275 0 2031000 -453.15275 -453.15275 -0.0061941949 -0.0016544686 -0.01023189 -0.0066962256 -453.15275 0 2031054 -453.15275 -453.15275 -0.0045075858 -0.0098101265 0.0040233769 -0.0077360078 -453.15275 0 Loop time of 0.898185 on 1 procs for 903 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 = -453.152059049 -453.152753676 -453.152753676 Force two-norm initial, final = 0.567639 1.39924e-05 Force max component initial, final = 0.506872 1.04152e-05 Final line search alpha, max atom move = 1 1.04152e-05 Iterations, force evaluations = 903 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66744 | 0.66744 | 0.66744 | 0.0 | 74.31 Neigh | 0.10208 | 0.10208 | 0.10208 | 0.0 | 11.37 Comm | 0.029365 | 0.029365 | 0.029365 | 0.0 | 3.27 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.10 Other | | 0.09822 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 196 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2031054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031054 -453.1658 -453.1658 -230.17089 32.745541 -219.16268 -504.09552 -453.1658 0 2031100 -453.16693 -453.16693 -142.57402 -138.02402 -152.74093 -136.95712 -453.16693 0 2031200 -453.16721 -453.16721 -2.5599625 -7.230863 -7.7468836 7.297859 -453.16721 0 2031300 -453.16726 -453.16726 -3.2625684 -0.11788205 -2.7326764 -6.9371468 -453.16726 0 2031400 -453.16726 -453.16726 -1.699013 -0.51422889 -2.3662766 -2.2165334 -453.16726 0 2031500 -453.16727 -453.16727 -0.10324959 -0.11343108 -0.18390252 -0.012415177 -453.16727 0 2031600 -453.16727 -453.16727 -0.13021085 -0.16650576 -0.0060505429 -0.21807625 -453.16727 0 2031700 -453.16727 -453.16727 -0.0056721874 -0.0089274916 0.0093601566 -0.017449227 -453.16727 0 2031800 -453.16727 -453.16727 0.025689669 0.02265221 0.019791081 0.034625716 -453.16727 0 2031892 -453.16727 -453.16727 0.0070125587 0.0050392745 0.0071167171 0.0088816844 -453.16727 0 Loop time of 0.950415 on 1 procs for 838 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 = -453.165801091 -453.167267917 -453.167267917 Force two-norm initial, final = 0.591877 1.58749e-05 Force max component initial, final = 0.535235 9.43245e-06 Final line search alpha, max atom move = 1 9.43245e-06 Iterations, force evaluations = 838 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70203 | 0.70203 | 0.70203 | 0.0 | 73.87 Neigh | 0.14062 | 0.14062 | 0.14062 | 0.0 | 14.80 Comm | 0.030146 | 0.030146 | 0.030146 | 0.0 | 3.17 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.10 Other | | 0.0765 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 259 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2031892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031892 -453.17108 -453.17108 20.161181 246.32539 -157.93254 -27.909307 -453.17108 0 2031900 -453.17114 -453.17114 -82.014973 -95.190085 -88.713541 -62.141294 -453.17114 0 2032000 -453.17118 -453.17118 -6.9680818 -7.4941495 -7.523043 -5.8870528 -453.17118 0 2032100 -453.17118 -453.17118 -0.77747401 0.76852086 1.5472078 -4.6481507 -453.17118 0 2032200 -453.17119 -453.17119 -4.0558487 -4.3547724 -4.413844 -3.3989296 -453.17119 0 2032300 -453.17119 -453.17119 -1.7015071 -1.6521921 -2.3960473 -1.056282 -453.17119 0 2032400 -453.17119 -453.17119 2.9252302 3.7457285 3.8861768 1.1437853 -453.17119 0 2032500 -453.17119 -453.17119 1.8240989 0.94757501 3.0954506 1.429271 -453.17119 0 2032600 -453.17119 -453.17119 1.2565913 1.3047388 -0.49268352 2.9577186 -453.17119 0 2032700 -453.17119 -453.17119 1.8226825 2.3152688 1.1160238 2.036755 -453.17119 0 2032800 -453.17119 -453.17119 0.04334426 0.052320268 0.05104164 0.026670873 -453.17119 0 2032900 -453.17119 -453.17119 -0.0023209197 -0.0033255405 0.0068368954 -0.010474114 -453.17119 0 2033000 -453.17119 -453.17119 -0.0011097 -0.0013973677 -0.0014029793 -0.00052875299 -453.17119 0 2033100 -453.17119 -453.17119 -7.3734524e-07 -3.3784953e-07 -7.1596527e-07 -1.1582209e-06 -453.17119 0 2033200 -453.17119 -453.17119 -2.3532173e-07 -2.0183793e-07 -2.0168398e-07 -3.0244327e-07 -453.17119 0 2033300 -453.17119 -453.17119 8.9546009e-10 9.7267702e-10 -1.1265596e-09 2.8402629e-09 -453.17119 0 2033342 -453.17119 -453.17119 -4.0315997e-08 -4.0723873e-08 -5.1509468e-08 -2.8714649e-08 -453.17119 0 Loop time of 1.49622 on 1 procs for 1450 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.171084581 -453.171190142 -453.171190142 Force two-norm initial, final = 0.312531 7.6605e-11 Force max component initial, final = 0.261498 5.46933e-11 Final line search alpha, max atom move = 1 5.46933e-11 Iterations, force evaluations = 1450 2899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1375 | 1.1375 | 1.1375 | 0.0 | 76.02 Neigh | 0.1706 | 0.1706 | 0.1706 | 0.0 | 11.40 Comm | 0.044389 | 0.044389 | 0.044389 | 0.0 | 2.97 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.02 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.11 Other | | 0.1418 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 220 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2033342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033342 -453.169 -453.169 152.46591 359.97317 -95.865982 193.29054 -453.169 0 2033400 -453.1695 -453.1695 5.3823964 -9.2382526 18.573701 6.8117413 -453.1695 0 2033500 -453.16959 -453.16959 -0.20554157 0.70073376 5.5790819 -6.8964404 -453.16959 0 2033600 -453.16961 -453.16961 0.2007133 0.12827275 -0.95419022 1.4280574 -453.16961 0 2033700 -453.16962 -453.16962 -2.6256854 -1.5645228 -1.3733368 -4.9391966 -453.16962 0 2033800 -453.16963 -453.16963 0.21123026 5.155828 8.3774658 -12.899603 -453.16963 0 2033900 -453.16963 -453.16963 -3.9435887 -4.9411825 -9.6382534 2.7486698 -453.16963 0 2034000 -453.16963 -453.16963 1.3028713 -2.904491 7.0834435 -0.27033863 -453.16963 0 2034100 -453.16963 -453.16963 0.27810609 0.27771195 0.27612366 0.28048265 -453.16963 0 2034200 -453.16963 -453.16963 -1.0110729 -1.1381243 0.21007183 -2.1051663 -453.16963 0 2034298 -453.16963 -453.16963 0.0055606846 0.034756498 0.0058802547 -0.023954699 -453.16963 0 Loop time of 1.04608 on 1 procs for 956 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 = -453.16900136 -453.169633591 -453.169633591 Force two-norm initial, final = 0.451698 5.71604e-05 Force max component initial, final = 0.382149 3.68971e-05 Final line search alpha, max atom move = 1 3.68971e-05 Iterations, force evaluations = 956 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77745 | 0.77745 | 0.77745 | 0.0 | 74.32 Neigh | 0.14841 | 0.14841 | 0.14841 | 0.0 | 14.19 Comm | 0.03438 | 0.03438 | 0.03438 | 0.0 | 3.29 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.10 Other | | 0.08463 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 330 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2034298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034298 -453.14867 -453.14867 -67.166999 150.70652 -49.43395 -302.77357 -453.14867 0 2034300 -453.14873 -453.14873 29.947644 -17.165015 -15.085814 122.09376 -453.14873 0 2034400 -453.14986 -453.14986 -7.7848534 -0.33023771 2.2325374 -25.25686 -453.14986 0 2034500 -453.14994 -453.14994 -4.655449 1.7181381 11.461965 -27.14645 -453.14994 0 2034600 -453.14999 -453.14999 4.5279001 10.234423 1.2006467 2.1486304 -453.14999 0 2034700 -453.15 -453.15 -0.9034951 0.44851702 0.71288303 -3.8718853 -453.15 0 2034800 -453.15 -453.15 1.084307 1.7343098 0.40152028 1.1170909 -453.15 0 2034900 -453.15 -453.15 0.63390688 1.3991716 0.30633692 0.19621211 -453.15 0 2035000 -453.15 -453.15 0.51249219 0.77666099 0.15917867 0.60163692 -453.15 0 2035100 -453.15 -453.15 0.0047564772 0.0022687774 0.00088389467 0.01111676 -453.15 0 2035200 -453.15 -453.15 0.00020212802 2.238207e-05 6.3120594e-06 0.00057768994 -453.15 0 2035300 -453.15 -453.15 0.00032734988 0.00019601447 0.00071033664 7.5698543e-05 -453.15 0 2035370 -453.15 -453.15 2.2145763e-07 -4.1630703e-06 1.2331013e-06 3.5943418e-06 -453.15 0 Loop time of 1.11283 on 1 procs for 1072 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 = -453.148666048 -453.149998405 -453.149998405 Force two-norm initial, final = 0.382144 1.73853e-08 Force max component initial, final = 0.321486 4.41927e-09 Final line search alpha, max atom move = 1 4.41927e-09 Iterations, force evaluations = 1072 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83071 | 0.83071 | 0.83071 | 0.0 | 74.65 Neigh | 0.14561 | 0.14561 | 0.14561 | 0.0 | 13.09 Comm | 0.039272 | 0.039272 | 0.039272 | 0.0 | 3.53 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.10 Other | | 0.09588 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 338 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2035370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035370 -453.10409 -453.10409 267.46692 299.56427 67.995592 434.84088 -453.10409 0 2035400 -453.10585 -453.10585 -9.7339911 16.812728 -2.8409942 -43.173707 -453.10585 0 2035500 -453.10596 -453.10596 -1.1265546 -7.0812507 -0.89051489 4.5921018 -453.10596 0 2035600 -453.10597 -453.10597 0.6844059 -1.0623422 3.2682219 -0.15266197 -453.10597 0 2035700 -453.10597 -453.10597 -0.90953249 -0.79810795 -0.59007766 -1.3404119 -453.10597 0 2035800 -453.10597 -453.10597 1.1901099 2.2442342 1.4037189 -0.077623447 -453.10597 0 2035900 -453.10597 -453.10597 -0.70775915 -0.23321357 -0.76828892 -1.121775 -453.10597 0 2036000 -453.10597 -453.10597 0.079652352 0.018159272 0.13583332 0.084964458 -453.10597 0 2036100 -453.10597 -453.10597 0.001999246 -0.0022441157 0.0054580151 0.0027838386 -453.10597 0 2036135 -453.10597 -453.10597 -0.017361339 -0.024219049 -0.017538121 -0.010326847 -453.10597 0 Loop time of 1.06476 on 1 procs for 765 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.104091817 -453.105968665 -453.105968665 Force two-norm initial, final = 0.593975 3.36354e-05 Force max component initial, final = 0.461696 2.57174e-05 Final line search alpha, max atom move = 1 2.57174e-05 Iterations, force evaluations = 765 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77372 | 0.77372 | 0.77372 | 0.0 | 72.67 Neigh | 0.14441 | 0.14441 | 0.14441 | 0.0 | 13.56 Comm | 0.028301 | 0.028301 | 0.028301 | 0.0 | 2.66 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.08 Other | | 0.1173 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 256 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2036135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036135 -453.03785 -453.03785 403.28448 328.31135 185.2406 696.30149 -453.03785 0 2036200 -453.0413 -453.0413 -9.9269394 -20.033654 -23.194664 13.447499 -453.0413 0 2036300 -453.04144 -453.04144 16.841186 18.547915 19.021275 12.954368 -453.04144 0 2036400 -453.04146 -453.04146 -1.6364859 -1.8792269 -1.8130752 -1.2171556 -453.04146 0 2036500 -453.04146 -453.04146 -10.080866 -19.147152 -11.340956 0.24550825 -453.04146 0 2036600 -453.04146 -453.04146 0.34214791 0.45079028 0.18023903 0.39541443 -453.04146 0 2036700 -453.04146 -453.04146 -0.032517917 -0.055942852 0.039152542 -0.080763442 -453.04146 0 2036800 -453.04146 -453.04146 -0.033550399 -0.0091407413 -0.029079116 -0.062431339 -453.04146 0 2036900 -453.04146 -453.04146 -0.014757076 -0.091295958 -0.036920626 0.083945357 -453.04146 0 2037000 -453.04146 -453.04146 -5.9217893e-06 3.5202026e-05 3.4693637e-05 -8.766103e-05 -453.04146 0 2037100 -453.04146 -453.04146 -5.4891058e-06 -8.8503289e-06 -6.265518e-06 -1.3514705e-06 -453.04146 0 2037200 -453.04146 -453.04146 6.5893345e-08 9.4964915e-08 5.3742754e-08 4.8972367e-08 -453.04146 0 2037300 -453.04146 -453.04146 -2.9320469e-08 -9.5583754e-08 6.8737498e-08 -6.111515e-08 -453.04146 0 2037396 -453.04146 -453.04146 -3.3664033e-09 -5.0109404e-09 -4.2945176e-09 -7.9375201e-10 -453.04146 0 Loop time of 1.59969 on 1 procs for 1261 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 = -453.0378517 -453.041463815 -453.041463815 Force two-norm initial, final = 0.874773 7.60112e-12 Force max component initial, final = 0.73941 5.32274e-12 Final line search alpha, max atom move = 1 5.32274e-12 Iterations, force evaluations = 1261 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1693 | 1.1693 | 1.1693 | 0.0 | 73.10 Neigh | 0.24763 | 0.24763 | 0.24763 | 0.0 | 15.48 Comm | 0.051099 | 0.051099 | 0.051099 | 0.0 | 3.19 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.08 Other | | 0.1302 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 286 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2037396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037396 -452.96198 -452.96198 701.52157 631.8233 463.40077 1009.3406 -452.96198 0 2037400 -452.96306 -452.96306 -114.83492 -475.23624 -547.85133 678.58282 -452.96306 0 2037500 -452.96893 -452.96893 33.855437 26.647822 -15.503179 90.421668 -452.96893 0 2037600 -452.96902 -452.96902 13.622927 16.950467 29.61589 -5.6975755 -452.96902 0 2037700 -452.96904 -452.96904 31.089393 35.634279 14.52608 43.10782 -452.96904 0 2037800 -452.96905 -452.96905 3.3281553 3.9418911 4.9597526 1.0828223 -452.96905 0 2037900 -452.96905 -452.96905 0.89431313 1.48425 1.0325695 0.1661199 -452.96905 0 2038000 -452.96905 -452.96905 0.12813985 0.12624429 0.10979964 0.14837563 -452.96905 0 2038100 -452.96905 -452.96905 0.004064546 0.0082532211 0.017667215 -0.013726798 -452.96905 0 2038153 -452.96905 -452.96905 0.007451299 -0.015740063 0.015896863 0.022197097 -452.96905 0 Loop time of 0.797551 on 1 procs for 757 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 = -452.961978117 -452.969048234 -452.969048234 Force two-norm initial, final = 1.39389 3.49927e-05 Force max component initial, final = 1.07208 2.35746e-05 Final line search alpha, max atom move = 1 2.35746e-05 Iterations, force evaluations = 757 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56288 | 0.56288 | 0.56288 | 0.0 | 70.58 Neigh | 0.12942 | 0.12942 | 0.12942 | 0.0 | 16.23 Comm | 0.027868 | 0.027868 | 0.027868 | 0.0 | 3.49 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.09 Other | | 0.0765 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 316 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2038153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038153 -452.88361 -452.88361 426.21569 91.675206 206.87595 980.0959 -452.88361 0 2038200 -452.88957 -452.88957 -273.31918 -342.171 -479.40764 1.6211042 -452.88957 0 2038300 -452.89034 -452.89034 -20.841446 -14.808302 -1.5720039 -46.144033 -452.89034 0 2038400 -452.89041 -452.89041 13.827646 21.790126 15.699851 3.9929629 -452.89041 0 2038500 -452.89045 -452.89045 -0.99137175 -1.8572676 -2.0018433 0.88499566 -452.89045 0 2038600 -452.89045 -452.89045 0.61695711 1.5009453 1.413776 -1.0638499 -452.89045 0 2038700 -452.89045 -452.89045 0.53855341 0.19599942 0.16570965 1.2539512 -452.89045 0 2038800 -452.89045 -452.89045 5.2768639 3.463103 2.8464637 9.5210251 -452.89045 0 2038900 -452.89045 -452.89045 -0.64995648 -0.66865436 -0.41261783 -0.86859725 -452.89045 0 2039000 -452.89045 -452.89045 0.056236899 0.024210024 0.0648428 0.079657874 -452.89045 0 2039100 -452.89045 -452.89045 0.039551828 0.024770471 0.043453329 0.050431683 -452.89045 0 2039200 -452.89045 -452.89045 0.005908629 0.0010415842 -0.00011498914 0.016799292 -452.89045 0 2039300 -452.89045 -452.89045 0.023976322 0.020770148 0.025882909 0.02527591 -452.89045 0 2039343 -452.89045 -452.89045 -0.01123191 -0.0022853328 -0.012323025 -0.019087371 -452.89045 0 Loop time of 1.12324 on 1 procs for 1190 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 = -452.883606931 -452.890454248 -452.890454248 Force two-norm initial, final = 1.10326 3.48866e-05 Force max component initial, final = 1.04142 2.02743e-05 Final line search alpha, max atom move = 1 2.02743e-05 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81003 | 0.81003 | 0.81003 | 0.0 | 72.12 Neigh | 0.18272 | 0.18272 | 0.18272 | 0.0 | 16.27 Comm | 0.039714 | 0.039714 | 0.039714 | 0.0 | 3.54 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.10 Other | | 0.08942 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 446 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2039343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039343 -452.80305 -452.80305 439.62923 255.90432 242.97587 820.0075 -452.80305 0 2039400 -452.80823 -452.80823 -19.94978 -25.051043 89.56964 -124.36794 -452.80823 0 2039500 -452.80869 -452.80869 -13.895716 -26.813463 -9.2797467 -5.5939392 -452.80869 0 2039600 -452.80878 -452.80878 7.8577661 10.957762 5.6238189 6.9917172 -452.80878 0 2039700 -452.80883 -452.80883 1.4682012 2.625608 -2.4680232 4.2470188 -452.80883 0 2039800 -452.80885 -452.80885 0.69717216 1.584451 1.9547396 -1.4476741 -452.80885 0 2039900 -452.80886 -452.80886 -6.332348 -0.44834804 6.1705258 -24.719222 -452.80886 0 2040000 -452.80887 -452.80887 0.12400914 0.17166147 -0.092345829 0.29271178 -452.80887 0 2040100 -452.80887 -452.80887 -0.10503773 -0.15674945 -0.17989791 0.021534158 -452.80887 0 2040200 -452.80887 -452.80887 0.033270846 0.018291656 0.069211076 0.012309806 -452.80887 0 2040279 -452.80887 -452.80887 -0.0089117253 -0.0023169471 -0.0092337458 -0.015184483 -452.80887 0 Loop time of 0.913815 on 1 procs for 936 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 = -452.803053219 -452.808868046 -452.808868046 Force two-norm initial, final = 0.987557 2.07849e-05 Force max component initial, final = 0.871595 1.61362e-05 Final line search alpha, max atom move = 1 1.61362e-05 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63879 | 0.63879 | 0.63879 | 0.0 | 69.90 Neigh | 0.16693 | 0.16693 | 0.16693 | 0.0 | 18.27 Comm | 0.033906 | 0.033906 | 0.033906 | 0.0 | 3.71 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.11 Other | | 0.07304 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 402 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040279 -452.73405 -452.73405 457.06056 454.09363 288.49424 628.5938 -452.73405 0 2040300 -452.73743 -452.73743 -18.237952 40.016095 24.916355 -119.64631 -452.73743 0 2040400 -452.73781 -452.73781 4.5513468 -0.22308561 4.4469159 9.4302102 -452.73781 0 2040500 -452.73783 -452.73783 -13.288025 -18.762323 -11.865952 -9.2358002 -452.73783 0 2040600 -452.73784 -452.73784 -4.3343475 -3.2024919 -3.9193705 -5.88118 -452.73784 0 2040700 -452.73784 -452.73784 0.1618405 1.5834694 -0.063126553 -1.0348213 -452.73784 0 2040800 -452.73784 -452.73784 -0.71339989 -1.5115728 0.65421894 -1.2828458 -452.73784 0 2040900 -452.73784 -452.73784 -0.093432018 1.4016277 -0.58930533 -1.0926185 -452.73784 0 2041000 -452.73784 -452.73784 -0.11873949 -0.05902406 0.0037923439 -0.30098675 -452.73784 0 2041100 -452.73784 -452.73784 0.037228253 0.010381594 0.042732804 0.058570361 -452.73784 0 2041200 -452.73784 -452.73784 0.046828208 0.0029325514 0.059150375 0.078401696 -452.73784 0 2041300 -452.73784 -452.73784 0.006321713 0.0048093345 0.012210358 0.0019454461 -452.73784 0 2041400 -452.73784 -452.73784 -0.0047006035 0.0018844302 -0.010249225 -0.005737016 -452.73784 0 2041500 -452.73784 -452.73784 -0.0011420061 -0.001414802 0.00076920149 -0.0027804178 -452.73784 0 2041600 -452.73784 -452.73784 -1.8463713e-05 -1.7188844e-05 5.276995e-06 -4.3479289e-05 -452.73784 0 2041700 -452.73784 -452.73784 4.3874539e-06 1.7312958e-06 4.2208084e-07 1.1008985e-05 -452.73784 0 2041703 -452.73784 -452.73784 7.3670255e-07 -4.5856799e-07 1.735452e-06 9.3322358e-07 -452.73784 0 Loop time of 1.18385 on 1 procs for 1424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.734046212 -452.737840602 -452.737840602 Force two-norm initial, final = 0.917892 3.82179e-09 Force max component initial, final = 0.668401 1.84573e-09 Final line search alpha, max atom move = 1 1.84573e-09 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93998 | 0.93998 | 0.93998 | 0.0 | 79.40 Neigh | 0.090253 | 0.090253 | 0.090253 | 0.0 | 7.62 Comm | 0.040344 | 0.040344 | 0.040344 | 0.0 | 3.41 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.0013835 | 0.0013835 | 0.0013835 | 0.0 | 0.12 Other | | 0.1116 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 237 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2041703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041703 -452.66546 -452.66546 384.49811 92.325048 299.07536 762.09393 -452.66546 0 2041800 -452.66886 -452.66886 4.4600513 11.419377 12.184723 -10.223947 -452.66886 0 2041900 -452.6689 -452.6689 -1.1956308 -1.2432903 -1.4569514 -0.88665065 -452.6689 0 2042000 -452.6689 -452.6689 2.2903615 3.0499741 0.39830745 3.4228028 -452.6689 0 2042100 -452.6689 -452.6689 0.0085184123 -0.038118205 0.05032815 0.013345291 -452.6689 0 2042200 -452.6689 -452.6689 0.045661306 0.061935499 0.10825677 -0.033208354 -452.6689 0 2042300 -452.6689 -452.6689 0.013789794 0.0012081662 0.025732275 0.014428942 -452.6689 0 2042400 -452.6689 -452.6689 0.007555038 0.0091248634 0.005484079 0.0080561715 -452.6689 0 2042500 -452.6689 -452.6689 4.6351029e-06 -6.9266418e-06 -0.00013490063 0.00015573258 -452.6689 0 2042552 -452.6689 -452.6689 1.8736521e-05 1.8708465e-05 1.7465553e-05 2.0035545e-05 -452.6689 0 Loop time of 0.784183 on 1 procs for 849 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 = -452.665464003 -452.668900991 -452.668900991 Force two-norm initial, final = 0.905639 3.82939e-08 Force max component initial, final = 0.810544 2.13078e-08 Final line search alpha, max atom move = 1 2.13078e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59519 | 0.59519 | 0.59519 | 0.0 | 75.90 Neigh | 0.064856 | 0.064856 | 0.064856 | 0.0 | 8.27 Comm | 0.056401 | 0.056401 | 0.056401 | 0.0 | 7.19 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.11 Other | | 0.06674 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 150 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2042552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042552 -452.60435 -452.60435 439.12505 109.09917 472.58893 735.68704 -452.60435 0 2042600 -452.60725 -452.60725 -116.36339 -116.78668 -138.74805 -93.555454 -452.60725 0 2042700 -452.60746 -452.60746 -1.1683112 36.447839 -26.342144 -13.610628 -452.60746 0 2042800 -452.60747 -452.60747 -1.4497351 -1.7817908 -2.1154519 -0.45196269 -452.60747 0 2042900 -452.60747 -452.60747 0.35696344 1.0184852 0.1844403 -0.13203523 -452.60747 0 2043000 -452.60747 -452.60747 -0.10880099 -0.40068516 0.18774593 -0.11346374 -452.60747 0 2043100 -452.60747 -452.60747 0.072560622 0.15972082 0.050165465 0.0077955796 -452.60747 0 2043200 -452.60747 -452.60747 0.013584677 0.032701936 0.0040422594 0.004009835 -452.60747 0 2043242 -452.60747 -452.60747 0.016766782 0.043420073 0.00920977 -0.0023294974 -452.60747 0 Loop time of 0.660447 on 1 procs for 690 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 = -452.604348342 -452.607466926 -452.607466926 Force two-norm initial, final = 0.96233 4.82103e-05 Force max component initial, final = 0.782648 4.62123e-05 Final line search alpha, max atom move = 1 4.62123e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48779 | 0.48779 | 0.48779 | 0.0 | 73.86 Neigh | 0.099711 | 0.099711 | 0.099711 | 0.0 | 15.10 Comm | 0.021752 | 0.021752 | 0.021752 | 0.0 | 3.29 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.09 Other | | 0.05049 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 226 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043242 -452.55112 -452.55112 182.0638 20.388042 31.005928 494.79744 -452.55112 0 2043300 -452.55241 -452.55241 -7.2411079 -13.081199 2.1552624 -10.797387 -452.55241 0 2043400 -452.55245 -452.55245 -7.4767952 -8.1143411 -8.8590049 -5.4570396 -452.55245 0 2043500 -452.55245 -452.55245 0.87964172 1.0676881 0.16417787 1.4070592 -452.55245 0 2043600 -452.55245 -452.55245 -0.13509126 -0.36132293 -0.39152576 0.34757492 -452.55245 0 2043700 -452.55245 -452.55245 -0.0046704504 -0.0053002658 -0.0011606437 -0.0075504417 -452.55245 0 2043723 -452.55245 -452.55245 0.0053581607 0.0055205307 0.0071745238 0.0033794277 -452.55245 0 Loop time of 0.443345 on 1 procs for 481 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.55112236 -452.552452667 -452.552452667 Force two-norm initial, final = 0.546917 1.27122e-05 Force max component initial, final = 0.52651 7.63568e-06 Final line search alpha, max atom move = 1 7.63568e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31179 | 0.31179 | 0.31179 | 0.0 | 70.33 Neigh | 0.079365 | 0.079365 | 0.079365 | 0.0 | 17.90 Comm | 0.014931 | 0.014931 | 0.014931 | 0.0 | 3.37 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.11 Other | | 0.03668 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 129 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043723 -452.50193 -452.50193 232.29583 68.795224 178.71137 449.38091 -452.50193 0 2043800 -452.50292 -452.50292 14.022974 15.178194 14.701405 12.189323 -452.50292 0 2043900 -452.50294 -452.50294 -0.64840905 -0.28840678 -0.18650787 -1.4703125 -452.50294 0 2044000 -452.50294 -452.50294 -2.7306592 -0.428891 -3.9338911 -3.8291955 -452.50294 0 2044100 -452.50294 -452.50294 1.2102147 1.1457274 1.300965 1.1839516 -452.50294 0 2044200 -452.50294 -452.50294 -0.049174751 -0.0050586306 -0.10007575 -0.04238987 -452.50294 0 2044300 -452.50294 -452.50294 -0.020983106 0.0073206906 -0.030836155 -0.039433854 -452.50294 0 2044400 -452.50294 -452.50294 -0.0048375555 -0.00034812728 -0.010309965 -0.0038545741 -452.50294 0 2044447 -452.50294 -452.50294 2.5932654e-06 -2.9031988e-06 -1.5504518e-05 2.6187513e-05 -452.50294 0 Loop time of 0.678788 on 1 procs for 724 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.501928223 -452.502939602 -452.502939602 Force two-norm initial, final = 0.535754 1.43408e-07 Force max component initial, final = 0.478238 2.94647e-08 Final line search alpha, max atom move = 1 2.94647e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52064 | 0.52064 | 0.52064 | 0.0 | 76.70 Neigh | 0.074254 | 0.074254 | 0.074254 | 0.0 | 10.94 Comm | 0.023139 | 0.023139 | 0.023139 | 0.0 | 3.41 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.10 Other | | 0.05991 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 180 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2044447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044447 -452.46159 -452.46159 -25.775574 -69.028593 -203.84572 195.54759 -452.46159 0 2044500 -452.46182 -452.46182 6.5293888 6.2127066 6.7168575 6.6586024 -452.46182 0 2044600 -452.46182 -452.46182 -2.0345918 -2.6647711 -0.88254642 -2.5564578 -452.46182 0 2044700 -452.46183 -452.46183 0.33495126 0.58145219 0.1954174 0.22798418 -452.46183 0 2044800 -452.46183 -452.46183 0.029084442 0.080237948 0.037230208 -0.030214829 -452.46183 0 2044900 -452.46183 -452.46183 0.0011877576 0.0024098641 0.024727651 -0.023574242 -452.46183 0 2044990 -452.46183 -452.46183 0.003501691 0.0046671583 -0.0016332289 0.0074711434 -452.46183 0 Loop time of 0.559594 on 1 procs for 543 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 = -452.461586531 -452.461828217 -452.461828217 Force two-norm initial, final = 0.314698 2.74777e-05 Force max component initial, final = 0.216962 7.95062e-06 Final line search alpha, max atom move = 1 7.95062e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.383 | 0.383 | 0.383 | 0.0 | 68.44 Neigh | 0.096117 | 0.096117 | 0.096117 | 0.0 | 17.18 Comm | 0.017463 | 0.017463 | 0.017463 | 0.0 | 3.12 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.09 Other | | 0.06236 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 138 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2044990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044990 -452.43587 -452.43587 82.934471 225.89935 -164.03982 186.94388 -452.43587 0 2045000 -452.43606 -452.43606 0.56645711 -5.9156546 -5.3105955 12.925621 -452.43606 0 2045100 -452.43611 -452.43611 -1.9087877 2.7992904 -3.2759598 -5.2496936 -452.43611 0 2045200 -452.43611 -452.43611 0.0017544575 -0.2884565 0.48144674 -0.18772687 -452.43611 0 2045300 -452.43611 -452.43611 0.12205216 0.095831634 0.16875882 0.10156603 -452.43611 0 2045400 -452.43611 -452.43611 -0.017566109 -0.020356911 -0.015674864 -0.016666553 -452.43611 0 2045500 -452.43611 -452.43611 -2.7164434e-05 -0.0003098909 -0.00018280822 0.00041120582 -452.43611 0 2045600 -452.43611 -452.43611 1.7932539e-06 4.7942591e-06 -2.5425146e-07 8.3975395e-07 -452.43611 0 2045700 -452.43611 -452.43611 -2.4904135e-09 1.5692953e-08 -3.7844172e-08 1.4679979e-08 -452.43611 0 2045800 -452.43611 -452.43611 -3.8658039e-09 -2.5578647e-08 -1.736323e-09 1.5717558e-08 -452.43611 0 2045883 -452.43611 -452.43611 -1.8421954e-09 -4.4858226e-10 -1.3133702e-09 -3.7646337e-09 -452.43611 0 Loop time of 0.946096 on 1 procs for 893 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 = -452.435867067 -452.436108215 -452.436108215 Force two-norm initial, final = 0.361556 5.3996e-12 Force max component initial, final = 0.240436 4.00681e-12 Final line search alpha, max atom move = 1 4.00681e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78642 | 0.78642 | 0.78642 | 0.0 | 83.12 Neigh | 0.025333 | 0.025333 | 0.025333 | 0.0 | 2.68 Comm | 0.02451 | 0.02451 | 0.02451 | 0.0 | 2.59 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.10 Other | | 0.1087 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15533 Ave neighs/atom = 133.905 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 : 2045883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045883 -452.43141 -452.43141 145.75721 337.86568 -45.146593 144.55253 -452.43141 0 2045900 -452.43154 -452.43154 3.7695613 -2.3812492 -1.4862921 15.176225 -452.43154 0 2046000 -452.43157 -452.43157 2.7463416 0.91807061 2.5254303 4.7955239 -452.43157 0 2046100 -452.43157 -452.43157 -0.83895949 -1.2985876 -0.72350365 -0.49478728 -452.43157 0 2046200 -452.43157 -452.43157 -0.23504987 -0.4484131 -0.24348293 -0.013253563 -452.43157 0 2046247 -452.43157 -452.43157 -0.1534978 0.026064665 -0.11417157 -0.37238649 -452.43157 0 Loop time of 0.358266 on 1 procs for 364 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 = -452.431405055 -452.431569052 -452.431569052 Force two-norm initial, final = 0.396356 0.000429544 Force max component initial, final = 0.359628 0.000396401 Final line search alpha, max atom move = 1 0.000396401 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25984 | 0.25984 | 0.25984 | 0.0 | 72.53 Neigh | 0.051929 | 0.051929 | 0.051929 | 0.0 | 14.49 Comm | 0.013167 | 0.013167 | 0.013167 | 0.0 | 3.68 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.11 Other | | 0.03284 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 116 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 : 2046247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046247 -452.43471 -452.43471 -95.309345 -211.49641 25.753871 -100.1855 -452.43471 0 2046300 -452.43478 -452.43478 0.35193542 -2.9267098 -3.7623066 7.7448226 -452.43478 0 2046400 -452.43479 -452.43479 0.62335197 0.29766794 0.99897922 0.57340876 -452.43479 0 2046500 -452.43479 -452.43479 0.23103785 0.34325601 0.13995642 0.20990111 -452.43479 0 2046600 -452.43479 -452.43479 0.047625735 0.10036697 0.072916435 -0.0304062 -452.43479 0 2046700 -452.43479 -452.43479 -0.015270525 -0.015360491 -0.0034615129 -0.026989571 -452.43479 0 2046800 -452.43479 -452.43479 -0.0058650295 -0.0047674207 -0.0077631434 -0.0050645245 -452.43479 0 2046829 -452.43479 -452.43479 0.0052763352 0.0056625436 0.02253635 -0.012369888 -452.43479 0 Loop time of 0.484653 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.434707715 -452.434788504 -452.434788504 Force two-norm initial, final = 0.252361 2.93772e-05 Force max component initial, final = 0.225137 2.39858e-05 Final line search alpha, max atom move = 1 2.39858e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38486 | 0.38486 | 0.38486 | 0.0 | 79.41 Neigh | 0.035659 | 0.035659 | 0.035659 | 0.0 | 7.36 Comm | 0.016584 | 0.016584 | 0.016584 | 0.0 | 3.42 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.11 Other | | 0.0469 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2046829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046829 -452.4585 -452.4585 -117.46357 -297.29491 143.63116 -198.72696 -452.4585 0 2046900 -452.45878 -452.45878 -0.16137581 -2.3149862 -2.1817678 4.0126266 -452.45878 0 2047000 -452.45878 -452.45878 -2.3053088 -1.5280999 -3.0968985 -2.2909281 -452.45878 0 2047100 -452.45878 -452.45878 0.083374805 0.86283905 -0.02142003 -0.59129461 -452.45878 0 2047200 -452.45878 -452.45878 0.097378454 -0.1298593 0.2406551 0.18133955 -452.45878 0 2047205 -452.45878 -452.45878 -0.061085268 -0.035549865 -0.11733133 -0.030374613 -452.45878 0 Loop time of 0.379563 on 1 procs for 376 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 = -452.458496097 -452.458783189 -452.458783189 Force two-norm initial, final = 0.414278 0.000140172 Force max component initial, final = 0.316451 0.000124853 Final line search alpha, max atom move = 1 0.000124853 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.291 | 0.291 | 0.291 | 0.0 | 76.67 Neigh | 0.039968 | 0.039968 | 0.039968 | 0.0 | 10.53 Comm | 0.013057 | 0.013057 | 0.013057 | 0.0 | 3.44 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.11 Other | | 0.03505 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 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 : 2047205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047205 -452.49787 -452.49787 -11.868341 45.258183 127.75904 -208.62225 -452.49787 0 2047300 -452.49812 -452.49812 -26.327944 -25.571342 -17.980905 -35.431584 -452.49812 0 2047400 -452.49813 -452.49813 1.6830382 3.2171144 1.4994366 0.33256371 -452.49813 0 2047500 -452.49813 -452.49813 1.8058475 2.1133216 1.7208986 1.5833221 -452.49813 0 2047600 -452.49813 -452.49813 0.0096334788 0.00082134096 0.011825053 0.016254042 -452.49813 0 2047700 -452.49813 -452.49813 -0.019895873 -0.0032551528 -0.040643642 -0.015788824 -452.49813 0 2047791 -452.49813 -452.49813 0.0076009171 0.0073179294 0.010285287 0.0051995352 -452.49813 0 Loop time of 0.541461 on 1 procs for 586 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 = -452.497870685 -452.498131904 -452.498131904 Force two-norm initial, final = 0.27164 1.89748e-05 Force max component initial, final = 0.222048 1.09458e-05 Final line search alpha, max atom move = 1 1.09458e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4204 | 0.4204 | 0.4204 | 0.0 | 77.64 Neigh | 0.049382 | 0.049382 | 0.049382 | 0.0 | 9.12 Comm | 0.018897 | 0.018897 | 0.018897 | 0.0 | 3.49 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.12 Other | | 0.05204 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 112 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 : 2047791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047791 -452.54607 -452.54607 -149.45343 3.3410166 -74.469223 -377.23209 -452.54607 0 2047800 -452.54645 -452.54645 212.31955 310.12389 275.3376 51.497159 -452.54645 0 2047900 -452.54685 -452.54685 0.079895528 -0.89332761 -1.2843585 2.4173727 -452.54685 0 2048000 -452.54686 -452.54686 -1.5087303 -1.2603195 -0.37324822 -2.8926232 -452.54686 0 2048100 -452.54686 -452.54686 -0.16808635 0.3849153 0.48827265 -1.377447 -452.54686 0 2048200 -452.54686 -452.54686 -0.036094574 -0.070559935 -0.0030911058 -0.034632681 -452.54686 0 2048300 -452.54686 -452.54686 -0.027521752 -0.087102233 0.004546905 -9.9296972e-06 -452.54686 0 2048400 -452.54686 -452.54686 -0.020886694 0.0028460049 -0.040374032 -0.025132056 -452.54686 0 2048500 -452.54686 -452.54686 -0.00061228712 0.0012554987 -0.00090760269 -0.0021847573 -452.54686 0 2048600 -452.54686 -452.54686 -0.00012316909 -0.00014757201 -0.00010066312 -0.00012127214 -452.54686 0 2048700 -452.54686 -452.54686 -2.5713556e-07 -4.6230185e-07 -1.8208647e-07 -1.2701836e-07 -452.54686 0 2048800 -452.54686 -452.54686 -1.4090975e-07 -1.4595356e-07 -1.6138718e-07 -1.1538852e-07 -452.54686 0 2048900 -452.54686 -452.54686 -3.1042144e-10 3.8882326e-08 1.0918393e-08 -5.0731983e-08 -452.54686 0 2048910 -452.54686 -452.54686 5.2796112e-09 4.6053857e-09 3.6709827e-09 7.5624652e-09 -452.54686 0 Loop time of 1.06401 on 1 procs for 1119 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 = -452.546067882 -452.546860001 -452.546860001 Force two-norm initial, final = 0.423046 1.1056e-11 Force max component initial, final = 0.4015 8.0497e-12 Final line search alpha, max atom move = 1 8.0497e-12 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82764 | 0.82764 | 0.82764 | 0.0 | 77.79 Neigh | 0.08544 | 0.08544 | 0.08544 | 0.0 | 8.03 Comm | 0.036392 | 0.036392 | 0.036392 | 0.0 | 3.42 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.12 Other | | 0.113 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 194 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2048910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048910 -452.59961 -452.59961 -181.9792 -10.108453 -67.175985 -468.65315 -452.59961 0 2049000 -452.60087 -452.60087 111.29028 88.013855 82.735044 163.12194 -452.60087 0 2049100 -452.6009 -452.6009 1.4894473 2.1916549 2.2323904 0.044296675 -452.6009 0 2049200 -452.6009 -452.6009 0.48340184 0.74939526 0.8857835 -0.18497325 -452.6009 0 2049300 -452.6009 -452.6009 -0.44459961 -0.69671773 -0.11459138 -0.5224897 -452.6009 0 2049400 -452.6009 -452.6009 0.46908942 0.35989943 0.69526832 0.35210051 -452.6009 0 2049500 -452.6009 -452.6009 -0.0032261578 0.0098295864 -0.024171852 0.0046637923 -452.6009 0 2049600 -452.6009 -452.6009 0.011392788 0.01541098 0.013140479 0.0056269029 -452.6009 0 2049700 -452.6009 -452.6009 0.0081437394 0.006757611 0.0076694392 0.010004168 -452.6009 0 2049800 -452.6009 -452.6009 0.00011646674 0.00018428621 6.3850396e-05 0.00010126361 -452.6009 0 2049837 -452.6009 -452.6009 -1.7588782e-07 -3.5529484e-06 -8.2069802e-06 1.1232265e-05 -452.6009 0 Loop time of 0.974361 on 1 procs for 927 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 = -452.599606437 -452.60090136 -452.60090136 Force two-norm initial, final = 0.521472 2.06004e-08 Force max component initial, final = 0.498754 1.1955e-08 Final line search alpha, max atom move = 1 1.1955e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74721 | 0.74721 | 0.74721 | 0.0 | 76.69 Neigh | 0.10616 | 0.10616 | 0.10616 | 0.0 | 10.89 Comm | 0.032659 | 0.032659 | 0.032659 | 0.0 | 3.35 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.11 Other | | 0.08709 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 218 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2049837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049837 -452.65926 -452.65926 -303.54982 -56.144492 -251.99304 -602.51194 -452.65926 0 2049900 -452.66152 -452.66152 -101.01249 -60.847246 -117.82076 -124.36947 -452.66152 0 2050000 -452.66162 -452.66162 -11.768031 -13.598938 -13.085618 -8.6195375 -452.66162 0 2050100 -452.66162 -452.66162 -0.51165409 -1.2170593 -0.43350296 0.11560005 -452.66162 0 2050200 -452.66162 -452.66162 1.6469353 2.3505763 1.7891327 0.80109687 -452.66162 0 2050300 -452.66162 -452.66162 -0.095468862 -0.13416831 -0.24808511 0.095846833 -452.66162 0 2050400 -452.66162 -452.66162 -0.13449651 -0.032448048 -0.1014363 -0.26960517 -452.66162 0 2050500 -452.66162 -452.66162 0.023584981 0.039784258 -0.024210719 0.055181404 -452.66162 0 2050600 -452.66162 -452.66162 -0.013138069 -0.017369854 -0.008823257 -0.013221097 -452.66162 0 2050668 -452.66162 -452.66162 0.0023473122 -0.0073415771 0.0067316353 0.0076518785 -452.66162 0 Loop time of 1.02076 on 1 procs for 831 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 = -452.659260917 -452.661621992 -452.661621992 Force two-norm initial, final = 0.720277 1.74426e-05 Force max component initial, final = 0.641126 8.14274e-06 Final line search alpha, max atom move = 1 8.14274e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83153 | 0.83153 | 0.83153 | 0.0 | 81.46 Neigh | 0.078058 | 0.078058 | 0.078058 | 0.0 | 7.65 Comm | 0.026794 | 0.026794 | 0.026794 | 0.0 | 2.62 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.08 Other | | 0.08336 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 183 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2050668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050668 -452.72459 -452.72459 -333.13593 -46.539832 -366.45043 -586.41751 -452.72459 0 2050700 -452.72818 -452.72818 141.61542 47.250874 21.118959 356.47644 -452.72818 0 2050800 -452.72907 -452.72907 17.091684 28.410389 8.6790162 14.185645 -452.72907 0 2050900 -452.72911 -452.72911 -7.7341101 -8.9767724 -9.0597847 -5.1657732 -452.72911 0 2051000 -452.72913 -452.72913 -0.70515918 -0.29256171 -0.31345174 -1.5094641 -452.72913 0 2051100 -452.72913 -452.72913 0.94097074 -1.4523091 0.19117917 4.0840421 -452.72913 0 2051200 -452.72913 -452.72913 0.093303209 0.21603731 0.16391474 -0.10004243 -452.72913 0 2051300 -452.72913 -452.72913 0.067477 0.20276139 0.33352785 -0.33385824 -452.72913 0 2051400 -452.72913 -452.72913 0.001612652 0.013938777 -0.015787697 0.006686876 -452.72913 0 2051500 -452.72913 -452.72913 -0.054725355 -0.042490074 -0.022572516 -0.099113476 -452.72913 0 2051531 -452.72913 -452.72913 -0.011711421 -0.021527562 -0.012985616 -0.00062108376 -452.72913 0 Loop time of 1.05125 on 1 procs for 863 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 = -452.724589945 -452.72912823 -452.72912823 Force two-norm initial, final = 0.766373 2.69971e-05 Force max component initial, final = 0.623869 2.28881e-05 Final line search alpha, max atom move = 1 2.28881e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74786 | 0.74786 | 0.74786 | 0.0 | 71.14 Neigh | 0.18066 | 0.18066 | 0.18066 | 0.0 | 17.19 Comm | 0.032827 | 0.032827 | 0.032827 | 0.0 | 3.12 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.09 Other | | 0.0888 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 298 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2051531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051531 -452.80846 -452.80846 -692.91881 -376.35616 -321.30641 -1381.0938 -452.80846 0 2051600 -452.8174 -452.8174 -266.46151 -305.35867 -293.99856 -200.0273 -452.8174 0 2051700 -452.81797 -452.81797 6.3232152 12.361738 14.495106 -7.8871991 -452.81797 0 2051800 -452.8181 -452.8181 8.5637911 16.182081 -12.524067 22.033359 -452.8181 0 2051900 -452.81811 -452.81811 -7.277618 -9.0109761 -9.3721058 -3.4497721 -452.81811 0 2052000 -452.81812 -452.81812 -0.91322687 -6.5608177 -2.3794086 6.2005457 -452.81812 0 2052100 -452.81813 -452.81813 1.4988725 1.1773698 1.2683388 2.050909 -452.81813 0 2052200 -452.81813 -452.81813 0.66611554 -2.0797027 2.0249524 2.0530968 -452.81813 0 2052300 -452.81813 -452.81813 1.6896685 0.52149341 1.4374455 3.1100667 -452.81813 0 2052400 -452.81813 -452.81813 -0.43278306 -0.27907804 -0.70242865 -0.31684249 -452.81813 0 2052472 -452.81813 -452.81813 -0.0049355165 0.035972402 -0.030704465 -0.020074487 -452.81813 0 Loop time of 1.08169 on 1 procs for 941 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 = -452.808464901 -452.818132376 -452.818132376 Force two-norm initial, final = 1.58861 9.70391e-05 Force max component initial, final = 1.46875 3.82314e-05 Final line search alpha, max atom move = 1 3.82314e-05 Iterations, force evaluations = 941 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73152 | 0.73152 | 0.73152 | 0.0 | 67.63 Neigh | 0.21775 | 0.21775 | 0.21775 | 0.0 | 20.13 Comm | 0.040808 | 0.040808 | 0.040808 | 0.0 | 3.77 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.09 Other | | 0.09041 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 500 Dangerous builds = 400 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2052472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052472 -452.91844 -452.91844 -502.84991 -253.16275 -281.34055 -974.04642 -452.91844 0 2052500 -452.92379 -452.92379 0.24052096 -8.6437066 11.714499 -2.3492294 -452.92379 0 2052600 -452.92429 -452.92429 6.7232567 4.2597082 11.567462 4.3425999 -452.92429 0 2052700 -452.92438 -452.92438 -8.763735 -7.1704957 -6.7328644 -12.387845 -452.92438 0 2052800 -452.92442 -452.92442 0.79297565 0.10375408 0.43816191 1.837011 -452.92442 0 2052900 -452.92442 -452.92442 1.3048909 1.3965261 1.3463896 1.1717571 -452.92442 0 2053000 -452.92442 -452.92442 0.32974762 -0.19954507 1.3891676 -0.20037966 -452.92442 0 2053100 -452.92442 -452.92442 -0.413587 -0.54011295 -0.41501031 -0.28563774 -452.92442 0 2053200 -452.92442 -452.92442 0.036990807 0.025294554 0.045810632 0.039867237 -452.92442 0 2053300 -452.92442 -452.92442 0.00017996346 0.00057933432 -0.00087414549 0.00083470154 -452.92442 0 2053400 -452.92442 -452.92442 0.00010224741 -0.00014818926 0.00061364462 -0.00015871313 -452.92442 0 2053500 -452.92442 -452.92442 2.9832912e-05 -3.9952121e-05 0.00011426223 1.518863e-05 -452.92442 0 2053600 -452.92442 -452.92442 1.8586308e-07 -6.9710159e-07 8.6646148e-07 3.8822935e-07 -452.92442 0 2053700 -452.92442 -452.92442 -1.1515434e-08 -3.1444505e-08 2.808018e-08 -3.1181976e-08 -452.92442 0 2053767 -452.92442 -452.92442 1.7136534e-08 3.2174478e-08 4.9063581e-08 -2.9828457e-08 -452.92442 0 Loop time of 1.35603 on 1 procs for 1295 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 = -452.918435107 -452.924417827 -452.924417827 Force two-norm initial, final = 1.14648 7.36854e-11 Force max component initial, final = 1.03536 5.21341e-11 Final line search alpha, max atom move = 1 5.21341e-11 Iterations, force evaluations = 1295 2611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 74.30 Neigh | 0.16881 | 0.16881 | 0.16881 | 0.0 | 12.45 Comm | 0.046748 | 0.046748 | 0.046748 | 0.0 | 3.45 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0014644 | 0.0014644 | 0.0014644 | 0.0 | 0.11 Other | | 0.1312 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 358 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2053767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053767 -453.02504 -453.02504 -259.09426 54.483536 -119.24066 -712.52565 -453.02504 0 2053800 -453.0288 -453.0288 -105.79089 -109.16861 -117.6693 -90.534757 -453.0288 0 2053900 -453.02922 -453.02922 -1.2485351 -6.7922031 -59.364144 62.410741 -453.02922 0 2054000 -453.0293 -453.0293 -1.1530422 -2.5170282 -9.0561541 8.1140558 -453.0293 0 2054100 -453.02931 -453.02931 3.5217468 2.2921523 2.0139791 6.259109 -453.02931 0 2054200 -453.02931 -453.02931 -0.089083721 -0.21031268 0.043406816 -0.1003453 -453.02931 0 2054300 -453.02931 -453.02931 0.87149434 -0.36382572 1.7009218 1.2773869 -453.02931 0 2054400 -453.02931 -453.02931 0.0154598 0.013741396 0.017536266 0.015101737 -453.02931 0 2054500 -453.02931 -453.02931 -6.9217521e-05 0.00022845802 -0.00037366474 -6.2445849e-05 -453.02931 0 2054579 -453.02931 -453.02931 5.2276558e-06 4.7500667e-06 4.8505482e-06 6.0823525e-06 -453.02931 0 Loop time of 0.873269 on 1 procs for 812 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 = -453.025043517 -453.029311249 -453.029311249 Force two-norm initial, final = 0.807596 9.87035e-09 Force max component initial, final = 0.757142 6.46507e-09 Final line search alpha, max atom move = 1 6.46507e-09 Iterations, force evaluations = 812 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60028 | 0.60028 | 0.60028 | 0.0 | 68.74 Neigh | 0.15658 | 0.15658 | 0.15658 | 0.0 | 17.93 Comm | 0.031514 | 0.031514 | 0.031514 | 0.0 | 3.61 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.10 Other | | 0.08388 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 332 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2054579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054579 -453.12376 -453.12376 -406.96031 -287.14465 -327.54237 -606.19392 -453.12376 0 2054600 -453.12791 -453.12791 -64.308628 -70.926184 -9.3041547 -112.69555 -453.12791 0 2054700 -453.12838 -453.12838 -21.182639 -25.832333 -26.524996 -11.190587 -453.12838 0 2054800 -453.12843 -453.12843 0.16319918 -1.2038947 -1.4660567 3.1595489 -453.12843 0 2054900 -453.12844 -453.12844 -0.23494389 -0.55671651 -0.34614017 0.19802501 -453.12844 0 2055000 -453.12844 -453.12844 0.96679176 0.92077885 0.94053022 1.0390662 -453.12844 0 2055100 -453.12844 -453.12844 0.44390084 0.96507698 -0.22658613 0.59321167 -453.12844 0 2055200 -453.12844 -453.12844 -0.072150687 -0.073272028 -0.094124111 -0.049055923 -453.12844 0 2055300 -453.12844 -453.12844 0.0058356152 0.012333712 0.019586262 -0.014413129 -453.12844 0 2055400 -453.12844 -453.12844 0.0027005698 0.0042922458 0.0027486097 0.001060854 -453.12844 0 2055500 -453.12844 -453.12844 0.0045824419 0.0043459458 0.0094254828 -2.4102725e-05 -453.12844 0 2055600 -453.12844 -453.12844 0.00078496493 0.00086062744 0.0010314374 0.00046282989 -453.12844 0 2055700 -453.12844 -453.12844 0.00022908174 0.00080017325 0.00023911862 -0.00035204666 -453.12844 0 2055800 -453.12844 -453.12844 1.0969383e-08 -1.1782455e-07 1.7777673e-07 -2.7044026e-08 -453.12844 0 2055900 -453.12844 -453.12844 -2.3210533e-09 6.0969629e-09 -2.2663912e-09 -1.0793732e-08 -453.12844 0 2055985 -453.12844 -453.12844 -3.7494861e-09 -3.1353419e-09 -6.559353e-09 -1.5537634e-09 -453.12844 0 Loop time of 1.31966 on 1 procs for 1406 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 = -453.123764678 -453.128439781 -453.128439781 Force two-norm initial, final = 0.836301 8.76838e-12 Force max component initial, final = 0.644022 6.96681e-12 Final line search alpha, max atom move = 1 6.96681e-12 Iterations, force evaluations = 1406 2839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99036 | 0.99036 | 0.99036 | 0.0 | 75.05 Neigh | 0.14783 | 0.14783 | 0.14783 | 0.0 | 11.20 Comm | 0.056365 | 0.056365 | 0.056365 | 0.0 | 4.27 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.11 Other | | 0.1233 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 322 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2055985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055985 -453.2206 -453.2206 -109.27046 -37.04031 -189.65312 -101.11797 -453.2206 0 2056000 -453.22255 -453.22255 79.049957 78.042873 26.566556 132.54044 -453.22255 0 2056100 -453.22272 -453.22272 -11.097965 -2.822687 -15.626891 -14.844318 -453.22272 0 2056200 -453.22272 -453.22272 0.8258849 -0.96928163 -0.80883287 4.2557692 -453.22272 0 2056300 -453.22272 -453.22272 2.2433295 7.6851807 -1.71716 0.7619678 -453.22272 0 2056400 -453.22272 -453.22272 -0.1312598 -0.39260954 -0.045330988 0.044161131 -453.22272 0 2056500 -453.22272 -453.22272 -0.030666598 -0.130089 -0.037381647 0.075470856 -453.22272 0 2056600 -453.22272 -453.22272 0.14209115 0.59593618 0.012006878 -0.18166961 -453.22272 0 2056700 -453.22272 -453.22272 0.14600085 0.23096178 0.042249159 0.16479162 -453.22272 0 2056800 -453.22272 -453.22272 0.033667636 0.03846486 0.032258259 0.030279787 -453.22272 0 2056900 -453.22272 -453.22272 0.026166721 0.013053873 0.040097838 0.025348452 -453.22272 0 2057000 -453.22272 -453.22272 0.0045888831 0.0075259714 0.0032780349 0.002962643 -453.22272 0 2057100 -453.22272 -453.22272 -3.9862938e-05 -0.00025603702 0.00015830652 -2.1858319e-05 -453.22272 0 2057200 -453.22272 -453.22272 6.1092684e-08 -3.9041949e-07 -2.6263947e-07 8.3633701e-07 -453.22272 0 2057300 -453.22272 -453.22272 1.1499421e-07 1.0840849e-07 1.1747888e-07 1.1909526e-07 -453.22272 0 2057384 -453.22272 -453.22272 -7.4069854e-09 -8.3330359e-09 -8.7279747e-09 -5.1599456e-09 -453.22272 0 Loop time of 1.74456 on 1 procs for 1399 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 = -453.220598226 -453.222721843 -453.222721843 Force two-norm initial, final = 0.308434 1.42953e-11 Force max component initial, final = 0.20143 9.26967e-12 Final line search alpha, max atom move = 1 9.26967e-12 Iterations, force evaluations = 1399 2815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.449 | 1.449 | 1.449 | 0.0 | 83.06 Neigh | 0.080816 | 0.080816 | 0.080816 | 0.0 | 4.63 Comm | 0.065524 | 0.065524 | 0.065524 | 0.0 | 3.76 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.02 Modify | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 0.08 Other | | 0.1475 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 172 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2057384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057384 -453.30306 -453.30306 -248.95045 -182.31365 -60.558026 -503.97966 -453.30306 0 2057400 -453.30487 -453.30487 -98.563321 -97.280496 -49.42353 -148.98594 -453.30487 0 2057500 -453.30506 -453.30506 -24.54098 -26.218845 -21.33383 -26.070267 -453.30506 0 2057600 -453.30509 -453.30509 9.3516715 13.021279 15.416141 -0.38240571 -453.30509 0 2057700 -453.3051 -453.3051 -6.4586103 -4.2840321 1.9944147 -17.086213 -453.3051 0 2057800 -453.30513 -453.30513 1.8853227 5.2707051 7.4647863 -7.0795234 -453.30513 0 2057900 -453.30513 -453.30513 -48.667384 -34.459438 -30.214162 -81.328552 -453.30513 0 2058000 -453.30514 -453.30514 0.26813317 -0.55853037 -0.73910162 2.1020315 -453.30514 0 2058100 -453.30514 -453.30514 0.86848016 2.2518769 3.1614034 -2.8078399 -453.30514 0 2058200 -453.30514 -453.30514 -1.0115831 -0.34263436 -1.0833551 -1.6087597 -453.30514 0 2058300 -453.30514 -453.30514 -0.7181457 -0.94373895 -0.048399095 -1.1622991 -453.30514 0 2058400 -453.30514 -453.30514 0.00053759102 0.065229242 -0.0010970202 -0.062519449 -453.30514 0 2058500 -453.30514 -453.30514 -0.000203373 0.0019720301 -0.0011734641 -0.001408685 -453.30514 0 2058569 -453.30514 -453.30514 0.00064676681 0.00065287395 0.00050839401 0.00077903246 -453.30514 0 Loop time of 1.40572 on 1 procs for 1185 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 = -453.303058183 -453.30513984 -453.30513984 Force two-norm initial, final = 0.603882 1.20809e-06 Force max component initial, final = 0.535213 8.27376e-07 Final line search alpha, max atom move = 1 8.27376e-07 Iterations, force evaluations = 1185 2455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9971 | 0.9971 | 0.9971 | 0.0 | 70.93 Neigh | 0.2267 | 0.2267 | 0.2267 | 0.0 | 16.13 Comm | 0.047503 | 0.047503 | 0.047503 | 0.0 | 3.38 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.09 Other | | 0.1329 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 544 Dangerous builds = 408 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2058569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058569 -453.35938 -453.35938 -365.78101 -365.06123 15.72064 -748.00244 -453.35938 0 2058600 -453.36162 -453.36162 117.72863 110.51576 80.285165 162.38496 -453.36162 0 2058700 -453.36189 -453.36189 5.4102999 5.9189305 7.4051537 2.9068157 -453.36189 0 2058800 -453.36194 -453.36194 -7.1162417 -5.8574173 -5.4030443 -10.088264 -453.36194 0 2058900 -453.36195 -453.36195 -4.0127445 -4.716751 -3.4011251 -3.9203573 -453.36195 0 2059000 -453.36195 -453.36195 -0.053180468 0.0029363315 0.16672446 -0.3292022 -453.36195 0 2059100 -453.36195 -453.36195 -0.37259559 0.30125064 -0.77622859 -0.64280883 -453.36195 0 2059200 -453.36195 -453.36195 0.036106865 0.00021951351 0.034042447 0.074058636 -453.36195 0 2059300 -453.36195 -453.36195 0.00067954459 0.00071330949 0.00068561278 0.00063971149 -453.36195 0 2059400 -453.36195 -453.36195 -2.5845423e-05 0.00010032782 -0.00027716305 9.9298955e-05 -453.36195 0 2059500 -453.36195 -453.36195 -4.6139371e-07 -2.4766131e-07 -2.9902884e-06 1.8537685e-06 -453.36195 0 2059569 -453.36195 -453.36195 -1.3894497e-08 -2.7587764e-10 -6.6779186e-08 2.5371573e-08 -453.36195 0 Loop time of 0.939524 on 1 procs for 1000 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.359379777 -453.361953017 -453.361953017 Force two-norm initial, final = 0.900812 9.34523e-11 Force max component initial, final = 0.794291 7.08799e-11 Final line search alpha, max atom move = 1 7.08799e-11 Iterations, force evaluations = 1000 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67066 | 0.67066 | 0.67066 | 0.0 | 71.38 Neigh | 0.14638 | 0.14638 | 0.14638 | 0.0 | 15.58 Comm | 0.036192 | 0.036192 | 0.036192 | 0.0 | 3.85 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.12 Other | | 0.08501 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 350 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2059569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059569 -453.39225 -453.39225 -184.22944 -296.29295 90.902038 -347.2974 -453.39225 0 2059600 -453.39285 -453.39285 70.845511 83.648045 119.79282 9.0956703 -453.39285 0 2059700 -453.39293 -453.39293 -3.1677907 0.084458643 -0.60536452 -8.9824662 -453.39293 0 2059800 -453.39294 -453.39294 -0.78715051 1.3831002 1.9044318 -5.6489835 -453.39294 0 2059900 -453.39294 -453.39294 0.22051728 0.2288318 0.19423317 0.23848687 -453.39294 0 2060000 -453.39294 -453.39294 0.04114448 0.060408493 -0.011290833 0.07431578 -453.39294 0 2060100 -453.39294 -453.39294 0.0025191015 -0.00064111546 -0.0093282532 0.017526673 -453.39294 0 2060200 -453.39294 -453.39294 0.00018357851 -0.00057482528 0.00074234823 0.00038321258 -453.39294 0 2060277 -453.39294 -453.39294 1.4371969e-05 0.00073028725 -6.6935099e-05 -0.00062023624 -453.39294 0 Loop time of 0.65143 on 1 procs for 708 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.392250746 -453.392936908 -453.392936908 Force two-norm initial, final = 0.503208 1.02539e-06 Force max component initial, final = 0.368724 7.75394e-07 Final line search alpha, max atom move = 1 7.75394e-07 Iterations, force evaluations = 708 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47032 | 0.47032 | 0.47032 | 0.0 | 72.20 Neigh | 0.095821 | 0.095821 | 0.095821 | 0.0 | 14.71 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 3.79 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.12 Other | | 0.05971 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 230 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2060277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060277 -453.39949 -453.39949 -70.781299 -257.64579 157.43816 -112.13627 -453.39949 0 2060300 -453.39958 -453.39958 5.1085431 2.6220321 0.59406226 12.109535 -453.39958 0 2060400 -453.3996 -453.3996 0.35654617 -1.4454028 -1.7897752 4.3048164 -453.3996 0 2060500 -453.3996 -453.3996 -0.00048111328 0.33332296 -0.094550079 -0.24021622 -453.3996 0 2060600 -453.3996 -453.3996 -0.025718799 -0.035916688 -0.034180743 -0.0070589647 -453.3996 0 2060700 -453.3996 -453.3996 -0.054954573 -0.02741988 -0.069316588 -0.06812725 -453.3996 0 2060800 -453.3996 -453.3996 -0.0094161157 0.0018710015 -0.024649634 -0.0054697143 -453.3996 0 2060900 -453.3996 -453.3996 -0.037136639 0.0018960048 -0.059428446 -0.053877476 -453.3996 0 2060987 -453.3996 -453.3996 0.0046578702 0.021611882 0.039346067 -0.046984338 -453.3996 0 Loop time of 0.589281 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.399489014 -453.399600955 -453.399600955 Force two-norm initial, final = 0.34316 6.92875e-05 Force max component initial, final = 0.273517 4.98793e-05 Final line search alpha, max atom move = 1 4.98793e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4706 | 0.4706 | 0.4706 | 0.0 | 79.86 Neigh | 0.037824 | 0.037824 | 0.037824 | 0.0 | 6.42 Comm | 0.020318 | 0.020318 | 0.020318 | 0.0 | 3.45 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.13 Other | | 0.05963 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 96 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 : 2060987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060987 -453.38562 -453.38562 43.756467 -188.86015 210.37614 109.75341 -453.38562 0 2061000 -453.38571 -453.38571 -81.720129 -91.548473 -87.500547 -66.111368 -453.38571 0 2061100 -453.38574 -453.38574 3.0735519 3.7859664 3.8705899 1.5640993 -453.38574 0 2061200 -453.38574 -453.38574 -2.0802825 -1.3829162 -2.6493341 -2.2085974 -453.38574 0 2061300 -453.38574 -453.38574 -0.32976263 -0.0069638269 -0.51084197 -0.4714821 -453.38574 0 2061400 -453.38574 -453.38574 -0.043704316 -0.0008455084 -0.008261798 -0.12200564 -453.38574 0 2061500 -453.38574 -453.38574 -0.074426281 -0.10829381 -0.076502225 -0.038482813 -453.38574 0 2061600 -453.38574 -453.38574 -0.034004697 -0.031434668 -0.012809674 -0.05776975 -453.38574 0 2061700 -453.38574 -453.38574 0.00017145043 0.0051648126 0.014283435 -0.018933897 -453.38574 0 2061800 -453.38574 -453.38574 0.00018607067 0.00017598416 0.00015780996 0.0002244179 -453.38574 0 2061900 -453.38574 -453.38574 -4.3877224e-07 -1.2199659e-06 -1.2696511e-07 3.0614303e-08 -453.38574 0 2062000 -453.38574 -453.38574 6.0000914e-08 2.4377292e-07 -4.5161092e-08 -1.8609086e-08 -453.38574 0 2062100 -453.38574 -453.38574 -9.8889223e-09 -3.7147112e-08 -8.8777467e-09 1.6358092e-08 -453.38574 0 2062152 -453.38574 -453.38574 -1.9906269e-08 -3.2694767e-08 -9.579121e-09 -1.744492e-08 -453.38574 0 Loop time of 0.987669 on 1 procs for 1165 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 = -453.385620004 -453.385739544 -453.385739544 Force two-norm initial, final = 0.323656 4.41106e-11 Force max component initial, final = 0.223328 3.47167e-11 Final line search alpha, max atom move = 1 3.47167e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8184 | 0.8184 | 0.8184 | 0.0 | 82.86 Neigh | 0.030369 | 0.030369 | 0.030369 | 0.0 | 3.07 Comm | 0.032825 | 0.032825 | 0.032825 | 0.0 | 3.32 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.13 Other | | 0.1046 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 2062152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062152 -453.35588 -453.35588 291.46268 -73.802834 339.3207 608.87018 -453.35588 0 2062200 -453.35668 -453.35668 19.723463 25.047546 6.5997005 27.523142 -453.35668 0 2062300 -453.35671 -453.35671 0.52832562 0.0069995101 -1.1827464 2.7607238 -453.35671 0 2062400 -453.35671 -453.35671 3.4226873 2.100284 3.8672751 4.3005028 -453.35671 0 2062500 -453.35671 -453.35671 -0.030822249 -0.3591722 -0.12758542 0.39429087 -453.35671 0 2062600 -453.35671 -453.35671 0.057493077 -0.034038105 0.21647204 -0.0099546998 -453.35671 0 2062700 -453.35671 -453.35671 0.029320215 0.018397186 0.0090706924 0.060492766 -453.35671 0 2062800 -453.35671 -453.35671 0.021280819 0.046198879 -0.0033225348 0.020966113 -453.35671 0 2062871 -453.35671 -453.35671 0.00017693231 -0.0018969846 -0.0015022699 0.0039300514 -453.35671 0 Loop time of 0.669193 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 = -453.355876532 -453.356714159 -453.356714159 Force two-norm initial, final = 0.753576 8.53971e-06 Force max component initial, final = 0.64637 4.17174e-06 Final line search alpha, max atom move = 1 4.17174e-06 Iterations, force evaluations = 719 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50094 | 0.50094 | 0.50094 | 0.0 | 74.86 Neigh | 0.07889 | 0.07889 | 0.07889 | 0.0 | 11.79 Comm | 0.024657 | 0.024657 | 0.024657 | 0.0 | 3.68 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.12 Other | | 0.06377 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15527 ave 15527 max 15527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15527 Ave neighs/atom = 133.853 Neighbor list builds = 178 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2062871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062871 -453.3855 -453.3855 -146.32433 -61.786527 -79.964694 -297.22178 -453.3855 0 2062900 -453.38594 -453.38594 -30.232022 -33.794201 -33.607704 -23.294161 -453.38594 0 2063000 -453.38599 -453.38599 4.2148504 2.0866397 1.3929474 9.1649641 -453.38599 0 2063100 -453.386 -453.386 -2.2670318 -2.2884943 -1.846971 -2.66563 -453.386 0 2063200 -453.386 -453.386 0.46260508 1.0326506 -0.20045403 0.55561865 -453.386 0 2063300 -453.386 -453.386 0.080667693 0.13668279 0.039977921 0.065342364 -453.386 0 2063400 -453.386 -453.386 0.00048279078 -0.00043503442 0.001042956 0.00084045073 -453.386 0 2063500 -453.386 -453.386 0.00013357262 -8.9163407e-05 0.00028886467 0.00020101661 -453.386 0 2063600 -453.386 -453.386 8.8234333e-06 8.3199033e-06 8.1496236e-06 1.0000773e-05 -453.386 0 2063617 -453.386 -453.386 -1.3647589e-06 2.1674529e-08 -3.5889465e-06 -5.2700458e-07 -453.386 0 Loop time of 0.688362 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.385501843 -453.385995807 -453.385995807 Force two-norm initial, final = 0.343554 7.0629e-09 Force max component initial, final = 0.315549 3.8098e-09 Final line search alpha, max atom move = 1 3.8098e-09 Iterations, force evaluations = 746 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51941 | 0.51941 | 0.51941 | 0.0 | 75.46 Neigh | 0.076915 | 0.076915 | 0.076915 | 0.0 | 11.17 Comm | 0.024907 | 0.024907 | 0.024907 | 0.0 | 3.62 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.13 Other | | 0.0661 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 162 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2063617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063617 -453.34968 -453.34968 365.03331 -1.0195079 373.12942 722.99002 -453.34968 0 2063700 -453.35085 -453.35085 -12.955813 19.509541 -4.4085381 -53.968442 -453.35085 0 2063800 -453.35087 -453.35087 -1.2627995 -9.9730307 -3.1467734 9.3314057 -453.35087 0 2063900 -453.35088 -453.35088 -0.22706012 -0.13104068 -0.0292173 -0.52092238 -453.35088 0 2064000 -453.35088 -453.35088 0.28642767 0.0071911293 0.40237048 0.4497214 -453.35088 0 2064100 -453.35088 -453.35088 -0.0063680837 -0.032539013 -0.018956445 0.032391207 -453.35088 0 2064200 -453.35088 -453.35088 -0.023936652 -0.037898825 0.027341627 -0.061252759 -453.35088 0 2064213 -453.35088 -453.35088 0.0026816385 -0.0030406074 0.014431183 -0.0033456601 -453.35088 0 Loop time of 0.57022 on 1 procs for 596 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 = -453.349677215 -453.350875969 -453.350875969 Force two-norm initial, final = 0.876102 1.74883e-05 Force max component initial, final = 0.767517 1.532e-05 Final line search alpha, max atom move = 1 1.532e-05 Iterations, force evaluations = 596 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42681 | 0.42681 | 0.42681 | 0.0 | 74.85 Neigh | 0.066543 | 0.066543 | 0.066543 | 0.0 | 11.67 Comm | 0.020921 | 0.020921 | 0.020921 | 0.0 | 3.67 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.12 Other | | 0.05516 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 152 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2064213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064213 -453.30777 -453.30777 297.62191 46.445711 285.77794 560.64208 -453.30777 0 2064300 -453.30986 -453.30986 -0.006507997 5.3109867 6.9250292 -12.25554 -453.30986 0 2064400 -453.30991 -453.30991 -7.2658252 -3.1483378 -3.0754106 -15.573727 -453.30991 0 2064500 -453.30994 -453.30994 7.4383295 -2.6734304 -2.4183394 27.406758 -453.30994 0 2064600 -453.30995 -453.30995 1.9517785 1.1265108 2.1628541 2.5659705 -453.30995 0 2064700 -453.30996 -453.30996 5.6143247 7.2002329 5.4155388 4.2272025 -453.30996 0 2064800 -453.30996 -453.30996 0.5554614 0.23166796 0.35521752 1.0794987 -453.30996 0 2064900 -453.30996 -453.30996 0.37669025 0.23377666 0.18387991 0.71241417 -453.30996 0 2065000 -453.30996 -453.30996 0.18490125 0.18697951 0.17302962 0.19469463 -453.30996 0 2065100 -453.30996 -453.30996 0.0057033414 0.029428753 -0.040492693 0.028173964 -453.30996 0 2065200 -453.30996 -453.30996 0.00033287157 0.0003329954 -0.00015607882 0.00082169813 -453.30996 0 2065300 -453.30996 -453.30996 0.017418845 0.025109778 0.022159529 0.0049872267 -453.30996 0 2065400 -453.30996 -453.30996 2.3471889e-05 2.162919e-05 2.2728891e-05 2.6057588e-05 -453.30996 0 2065468 -453.30996 -453.30996 3.3123235e-08 -2.3630831e-07 5.7357478e-07 -2.3789677e-07 -453.30996 0 Loop time of 1.24473 on 1 procs for 1255 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.307772924 -453.309957087 -453.309957087 Force two-norm initial, final = 0.684159 9.29485e-10 Force max component initial, final = 0.595227 6.09069e-10 Final line search alpha, max atom move = 1 6.09069e-10 Iterations, force evaluations = 1255 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89586 | 0.89586 | 0.89586 | 0.0 | 71.97 Neigh | 0.16648 | 0.16648 | 0.16648 | 0.0 | 13.37 Comm | 0.044756 | 0.044756 | 0.044756 | 0.0 | 3.60 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.11 Other | | 0.1361 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 370 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2065468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065468 -453.26555 -453.26555 333.90452 113.78364 271.02259 616.90733 -453.26555 0 2065500 -453.2668 -453.2668 37.084762 77.051086 59.2942 -25.091 -453.2668 0 2065600 -453.26685 -453.26685 -9.8279847 0.98364506 -1.7633104 -28.704289 -453.26685 0 2065700 -453.26686 -453.26686 1.4224644 -10.083659 -11.99101 26.342062 -453.26686 0 2065800 -453.26686 -453.26686 6.2415212 6.1539157 4.5656961 8.0049518 -453.26686 0 2065900 -453.26686 -453.26686 -1.4571814 -0.64197219 -1.9075077 -1.8220642 -453.26686 0 2066000 -453.26687 -453.26687 0.5127919 -0.4803301 1.4846323 0.5340735 -453.26687 0 2066100 -453.26687 -453.26687 -0.021178154 -0.048142858 -0.039760784 0.024369181 -453.26687 0 2066115 -453.26687 -453.26687 -0.0095950993 -0.069351338 0.0053366946 0.035229345 -453.26687 0 Loop time of 0.665234 on 1 procs for 647 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.265548184 -453.266865274 -453.266865274 Force two-norm initial, final = 0.742102 8.76718e-05 Force max component initial, final = 0.655085 7.3653e-05 Final line search alpha, max atom move = 1 7.3653e-05 Iterations, force evaluations = 647 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46173 | 0.46173 | 0.46173 | 0.0 | 69.41 Neigh | 0.09467 | 0.09467 | 0.09467 | 0.0 | 14.23 Comm | 0.023506 | 0.023506 | 0.023506 | 0.0 | 3.53 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.10 Other | | 0.08449 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 220 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2066115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066115 -453.2253 -453.2253 336.84761 357.33594 192.87551 460.33139 -453.2253 0 2066200 -453.22736 -453.22736 9.1061112 4.1124386 5.8712757 17.334619 -453.22736 0 2066300 -453.22741 -453.22741 -3.5448184 -9.8436371 -9.1746231 8.3838051 -453.22741 0 2066400 -453.22743 -453.22743 -12.961062 -10.492282 -10.786229 -17.604675 -453.22743 0 2066500 -453.22743 -453.22743 -1.9954474 -1.4384942 -1.7884869 -2.759361 -453.22743 0 2066600 -453.22743 -453.22743 1.2769827 0.72887841 0.21017849 2.8918911 -453.22743 0 2066700 -453.22743 -453.22743 1.5144795 1.9097819 1.0429036 1.5907531 -453.22743 0 2066800 -453.22743 -453.22743 -0.027750718 -0.070425295 0.0018758524 -0.01470271 -453.22743 0 2066900 -453.22743 -453.22743 1.0490623e-05 0.00013976163 -9.7924724e-05 -1.0365038e-05 -453.22743 0 2067000 -453.22743 -453.22743 4.7807917e-08 2.236375e-06 -3.8109445e-06 1.7179933e-06 -453.22743 0 2067100 -453.22743 -453.22743 4.4766762e-09 -2.8854513e-09 1.9467066e-08 -3.1515865e-09 -453.22743 0 2067139 -453.22743 -453.22743 -2.8785873e-08 6.9248336e-09 -4.3781752e-08 -4.95007e-08 -453.22743 0 Loop time of 1.00743 on 1 procs for 1024 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 = -453.225299722 -453.227433557 -453.227433557 Force two-norm initial, final = 0.667322 7.12393e-11 Force max component initial, final = 0.488871 5.25709e-11 Final line search alpha, max atom move = 1 5.25709e-11 Iterations, force evaluations = 1024 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7209 | 0.7209 | 0.7209 | 0.0 | 71.56 Neigh | 0.13403 | 0.13403 | 0.13403 | 0.0 | 13.30 Comm | 0.03597 | 0.03597 | 0.03597 | 0.0 | 3.57 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.10 Other | | 0.1153 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 300 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2067139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067139 -453.20106 -453.20106 387.71235 647.57741 136.73745 378.82217 -453.20106 0 2067200 -453.20265 -453.20265 -43.307143 -57.598076 -52.855086 -19.468266 -453.20265 0 2067300 -453.20274 -453.20274 4.9509001 14.273966 3.1360043 -2.5572702 -453.20274 0 2067400 -453.20277 -453.20277 -15.436619 -17.267964 -17.361208 -11.680687 -453.20277 0 2067500 -453.20277 -453.20277 0.034358802 2.3204822 -1.33477 -0.88263572 -453.20277 0 2067600 -453.20277 -453.20277 0.83980801 1.5387608 -0.3179177 1.2985809 -453.20277 0 2067700 -453.20277 -453.20277 -0.25096024 -0.18880882 -0.14831385 -0.41575806 -453.20277 0 2067800 -453.20277 -453.20277 0.0011557228 0.012570324 -0.0046717597 -0.0044313955 -453.20277 0 2067900 -453.20277 -453.20277 9.3085352e-06 7.66812e-05 0.00016866691 -0.0002174225 -453.20277 0 2068000 -453.20277 -453.20277 -1.4786323e-05 -1.5769131e-05 -5.6125155e-05 2.7535315e-05 -453.20277 0 2068100 -453.20277 -453.20277 1.211239e-07 2.947251e-07 -2.1156222e-07 2.8020881e-07 -453.20277 0 2068200 -453.20277 -453.20277 4.3962186e-08 2.9647886e-08 5.6902864e-08 4.5335806e-08 -453.20277 0 2068215 -453.20277 -453.20277 -1.4759243e-07 -2.1786317e-07 -1.742064e-07 -5.0707717e-08 -453.20277 0 Loop time of 1.04141 on 1 procs for 1076 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 = -453.201064914 -453.202774184 -453.202774184 Force two-norm initial, final = 0.819459 3.02123e-10 Force max component initial, final = 0.687844 2.31373e-10 Final line search alpha, max atom move = 1 2.31373e-10 Iterations, force evaluations = 1076 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77917 | 0.77917 | 0.77917 | 0.0 | 74.82 Neigh | 0.12972 | 0.12972 | 0.12972 | 0.0 | 12.46 Comm | 0.037134 | 0.037134 | 0.037134 | 0.0 | 3.57 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.11 Other | | 0.09401 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 308 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2068215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068215 -453.1872 -453.1872 125.07458 264.45713 8.9442002 101.82241 -453.1872 0 2068300 -453.1874 -453.1874 5.5600877 6.3816816 4.6277868 5.6707947 -453.1874 0 2068400 -453.18741 -453.18741 -0.49119041 -1.9876251 -0.24230959 0.75636345 -453.18741 0 2068500 -453.18741 -453.18741 -0.42599551 -1.9138993 -0.0924199 0.72833268 -453.18741 0 2068600 -453.18741 -453.18741 0.010105269 0.013505575 0.0058353863 0.010974846 -453.18741 0 2068700 -453.18741 -453.18741 -0.01079703 0.0029897522 -0.016451701 -0.018929142 -453.18741 0 2068793 -453.18741 -453.18741 0.0062797025 0.0057240736 0.0046004081 0.0085146258 -453.18741 0 Loop time of 0.611027 on 1 procs for 578 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 = -453.187199722 -453.187410442 -453.187410442 Force two-norm initial, final = 0.305783 1.20857e-05 Force max component initial, final = 0.280968 9.04641e-06 Final line search alpha, max atom move = 1 9.04641e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42283 | 0.42283 | 0.42283 | 0.0 | 69.20 Neigh | 0.09506 | 0.09506 | 0.09506 | 0.0 | 15.56 Comm | 0.019197 | 0.019197 | 0.019197 | 0.0 | 3.14 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.09 Other | | 0.07328 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 144 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2068793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068793 -453.16967 -453.16967 -99.132189 -36.791151 -103.88645 -156.71896 -453.16967 0 2068800 -453.16969 -453.16969 -74.575657 -61.567634 -88.867132 -73.292205 -453.16969 0 2068900 -453.16982 -453.16982 4.0057742 1.8955484 1.3380101 8.7837639 -453.16982 0 2069000 -453.16983 -453.16983 1.4444522 1.7679686 1.8812474 0.68414057 -453.16983 0 2069100 -453.16984 -453.16984 -4.9936571 -5.6833064 -3.5887242 -5.7089406 -453.16984 0 2069200 -453.16984 -453.16984 0.76699954 2.1589797 -0.79973665 0.94175559 -453.16984 0 2069300 -453.16984 -453.16984 -0.88989303 -0.99572096 -1.9759103 0.30195215 -453.16984 0 2069400 -453.16984 -453.16984 0.12824153 0.089171377 0.18914112 0.10641209 -453.16984 0 2069500 -453.16984 -453.16984 0.0006576923 -4.4306573e-05 0.0014899233 0.00052746021 -453.16984 0 2069600 -453.16984 -453.16984 3.1679528e-07 -2.0395759e-07 9.4725911e-07 2.0708434e-07 -453.16984 0 2069700 -453.16984 -453.16984 3.6924475e-08 2.6417071e-09 4.7821336e-08 6.0310383e-08 -453.16984 0 2069800 -453.16984 -453.16984 -1.9438072e-09 -5.2439449e-11 -2.1552826e-09 -3.6236994e-09 -453.16984 0 2069850 -453.16984 -453.16984 -1.8544887e-08 -1.2850539e-08 -3.1684603e-08 -1.1099518e-08 -453.16984 0 Loop time of 0.966937 on 1 procs for 1057 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 = -453.169674771 -453.169837161 -453.169837161 Force two-norm initial, final = 0.204875 3.84057e-11 Force max component initial, final = 0.166519 3.36639e-11 Final line search alpha, max atom move = 1 3.36639e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70973 | 0.70973 | 0.70973 | 0.0 | 73.40 Neigh | 0.12224 | 0.12224 | 0.12224 | 0.0 | 12.64 Comm | 0.029964 | 0.029964 | 0.029964 | 0.0 | 3.10 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.10 Other | | 0.1038 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 206 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2069850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069850 -453.14895 -453.14895 -203.82243 -270.8828 -146.84943 -193.73507 -453.14895 0 2069900 -453.14919 -453.14919 -20.009134 -23.626542 -1.8903568 -34.510503 -453.14919 0 2070000 -453.14921 -453.14921 10.028187 -0.97678668 1.3724202 29.688927 -453.14921 0 2070100 -453.14922 -453.14922 1.0557321 1.9223173 1.2811455 -0.036266548 -453.14922 0 2070200 -453.14922 -453.14922 0.063928419 -0.31510233 -0.83929682 1.3461844 -453.14922 0 2070300 -453.14922 -453.14922 -0.4648284 0.12107693 -0.37020689 -1.1453553 -453.14922 0 2070400 -453.14922 -453.14922 0.031707048 -0.055873988 0.073941336 0.077053797 -453.14922 0 2070447 -453.14922 -453.14922 -0.0075544526 -0.0099933425 -0.0071426044 -0.005527411 -453.14922 0 Loop time of 0.522102 on 1 procs for 597 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 = -453.148952038 -453.149218847 -453.149218847 Force two-norm initial, final = 0.389994 1.64115e-05 Force max component initial, final = 0.287801 1.06175e-05 Final line search alpha, max atom move = 1 1.06175e-05 Iterations, force evaluations = 597 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38253 | 0.38253 | 0.38253 | 0.0 | 73.27 Neigh | 0.074425 | 0.074425 | 0.074425 | 0.0 | 14.25 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 3.64 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.12 Other | | 0.04538 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 188 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2070447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070447 -453.13717 -453.13717 -397.74199 -664.14403 -214.95109 -314.13085 -453.13717 0 2070500 -453.13807 -453.13807 -33.737286 8.3484852 -60.254517 -49.305827 -453.13807 0 2070600 -453.1381 -453.1381 7.6866802 8.9187166 7.8921907 6.2491333 -453.1381 0 2070700 -453.13812 -453.13812 2.7505696 2.7595941 3.685959 1.8061556 -453.13812 0 2070800 -453.13812 -453.13812 0.099966871 0.64411587 -0.18725126 -0.15696399 -453.13812 0 2070900 -453.13812 -453.13812 0.096473023 0.57383446 -0.54475684 0.26034145 -453.13812 0 2071000 -453.13812 -453.13812 -0.0062022985 0.12571949 -0.024526781 -0.1197996 -453.13812 0 2071100 -453.13812 -453.13812 -0.0047007025 0.0093030933 -0.014905255 -0.0084999458 -453.13812 0 2071200 -453.13812 -453.13812 -0.00044015223 0.013234387 -0.011398611 -0.0031562322 -453.13812 0 2071300 -453.13812 -453.13812 -3.4704259e-06 -2.0058582e-06 -4.7410339e-06 -3.6643856e-06 -453.13812 0 2071400 -453.13812 -453.13812 2.4389999e-07 5.4014432e-07 -1.6774403e-07 3.5929967e-07 -453.13812 0 2071500 -453.13812 -453.13812 -2.1470515e-08 -2.706402e-08 -7.0405256e-09 -3.0307e-08 -453.13812 0 2071573 -453.13812 -453.13812 1.0075392e-08 -1.9807383e-09 3.3146674e-09 2.8892246e-08 -453.13812 0 Loop time of 1.12975 on 1 procs for 1126 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 = -453.137172111 -453.138118953 -453.138118953 Force two-norm initial, final = 0.820175 3.18177e-11 Force max component initial, final = 0.705537 3.06867e-11 Final line search alpha, max atom move = 1 3.06867e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87632 | 0.87632 | 0.87632 | 0.0 | 77.57 Neigh | 0.10328 | 0.10328 | 0.10328 | 0.0 | 9.14 Comm | 0.033317 | 0.033317 | 0.033317 | 0.0 | 2.95 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.10 Other | | 0.1155 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 230 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2071573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071573 -453.14027 -453.14027 -354.85617 -522.23338 -243.88364 -298.45148 -453.14027 0 2071600 -453.14111 -453.14111 55.940656 104.3851 18.505892 44.93097 -453.14111 0 2071700 -453.14116 -453.14116 0.56217342 9.9139882 5.3562961 -13.583764 -453.14116 0 2071800 -453.14117 -453.14117 0.25163159 0.37585505 0.079047921 0.29999181 -453.14117 0 2071900 -453.14117 -453.14117 -0.086145804 -0.16016106 -0.014659626 -0.083616729 -453.14117 0 2072000 -453.14117 -453.14117 0.063402653 0.030846343 0.15182552 0.0075360975 -453.14117 0 2072011 -453.14117 -453.14117 -0.0091448409 -0.0016914688 -0.012438061 -0.013304993 -453.14117 0 Loop time of 0.394763 on 1 procs for 438 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 = -453.140270176 -453.141170981 -453.141170981 Force two-norm initial, final = 0.699299 2.47505e-05 Force max component initial, final = 0.554657 1.41288e-05 Final line search alpha, max atom move = 1 1.41288e-05 Iterations, force evaluations = 438 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29632 | 0.29632 | 0.29632 | 0.0 | 75.06 Neigh | 0.047554 | 0.047554 | 0.047554 | 0.0 | 12.05 Comm | 0.014045 | 0.014045 | 0.014045 | 0.0 | 3.56 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.11 Other | | 0.0363 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2072011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072011 -453.14724 -453.14724 -208.48561 -179.12843 -236.87252 -209.45588 -453.14724 0 2072100 -453.14782 -453.14782 4.1440319 5.0702347 0.50480764 6.8570534 -453.14782 0 2072200 -453.14782 -453.14782 1.1216627 1.4422094 2.0951952 -0.17241664 -453.14782 0 2072300 -453.14783 -453.14783 -0.037742555 -0.22602282 0.17655821 -0.063763057 -453.14783 0 2072400 -453.14783 -453.14783 0.017901676 0.041773845 -0.042905134 0.054836318 -453.14783 0 2072500 -453.14783 -453.14783 -0.0018308578 -0.0034930933 -0.0074597409 0.0054602608 -453.14783 0 2072600 -453.14783 -453.14783 -0.019526484 -0.018397519 -0.021146256 -0.019035679 -453.14783 0 2072700 -453.14783 -453.14783 -0.0079317714 -0.013591666 -0.0031278758 -0.007075772 -453.14783 0 2072800 -453.14783 -453.14783 -0.0033361567 -0.0028364245 -0.0016008055 -0.0055712402 -453.14783 0 2072900 -453.14783 -453.14783 -0.00042310176 -0.00026765619 -0.00040524116 -0.00059640794 -453.14783 0 2072929 -453.14783 -453.14783 9.2136345e-05 7.1613838e-05 8.0323865e-05 0.00012447133 -453.14783 0 Loop time of 0.763596 on 1 procs for 918 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.147243869 -453.147827027 -453.147827027 Force two-norm initial, final = 0.399106 1.92469e-07 Force max component initial, final = 0.251532 1.32166e-07 Final line search alpha, max atom move = 1 1.32166e-07 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62402 | 0.62402 | 0.62402 | 0.0 | 81.72 Neigh | 0.047078 | 0.047078 | 0.047078 | 0.0 | 6.17 Comm | 0.023957 | 0.023957 | 0.023957 | 0.0 | 3.14 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.11 Other | | 0.06748 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 120 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 : 2072929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072929 -453.15309 -453.15309 -154.34941 -87.811601 -247.39802 -127.83862 -453.15309 0 2073000 -453.15355 -453.15355 12.865264 13.042985 14.949312 10.603496 -453.15355 0 2073100 -453.15355 -453.15355 0.080929432 -0.44688983 0.4039216 0.28575652 -453.15355 0 2073200 -453.15355 -453.15355 0.22926272 -0.055224079 0.4395665 0.30344574 -453.15355 0 2073300 -453.15355 -453.15355 -0.038280495 -0.032957913 -0.033518436 -0.048365137 -453.15355 0 2073400 -453.15355 -453.15355 -4.8643899e-06 -7.8414517e-05 -3.3684866e-06 6.7189834e-05 -453.15355 0 2073461 -453.15355 -453.15355 5.0835515e-05 -0.00035584564 0.00047774685 3.0605332e-05 -453.15355 0 Loop time of 0.485133 on 1 procs for 532 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 = -453.15308865 -453.153552133 -453.153552133 Force two-norm initial, final = 0.324162 6.44518e-07 Force max component initial, final = 0.26268 5.07267e-07 Final line search alpha, max atom move = 1 5.07267e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36822 | 0.36822 | 0.36822 | 0.0 | 75.90 Neigh | 0.060437 | 0.060437 | 0.060437 | 0.0 | 12.46 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 3.31 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.11 Other | | 0.0398 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 110 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 : 2073461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073461 -453.15383 -453.15383 52.015946 85.346374 -216.74116 287.44262 -453.15383 0 2073500 -453.15429 -453.15429 13.402679 38.799276 13.550486 -12.141727 -453.15429 0 2073600 -453.15448 -453.15448 0.48680874 -1.8382166 -2.5801504 5.8787932 -453.15448 0 2073700 -453.1545 -453.1545 -0.82394561 -1.7682596 -1.9860656 1.2824884 -453.1545 0 2073800 -453.1545 -453.1545 -0.45378541 -0.0039245086 0.023894949 -1.3813267 -453.1545 0 2073900 -453.1545 -453.1545 -0.2741178 3.5026195 0.11447741 -4.4394503 -453.1545 0 2074000 -453.1545 -453.1545 -0.05282862 0.13369637 0.25702209 -0.54920432 -453.1545 0 2074100 -453.1545 -453.1545 -0.062159377 0.024793907 0.2308134 -0.44208543 -453.1545 0 2074200 -453.1545 -453.1545 1.0992662 1.122831 1.1455173 1.0294504 -453.1545 0 2074300 -453.1545 -453.1545 -0.26115578 0.51123061 -0.34330771 -0.95139023 -453.1545 0 2074400 -453.1545 -453.1545 -0.21564942 -0.28063647 -0.11905405 -0.24725772 -453.1545 0 2074500 -453.1545 -453.1545 -0.010853285 -0.0017200101 -0.020682697 -0.010157148 -453.1545 0 2074600 -453.1545 -453.1545 0.0034107412 0.0015734297 0.0032922286 0.0053665653 -453.1545 0 2074700 -453.1545 -453.1545 0.0006108662 0.00021072466 0.00046730616 0.0011545678 -453.1545 0 2074770 -453.1545 -453.1545 2.4924578e-05 0.00015928623 0.00012601347 -0.00021052597 -453.1545 0 Loop time of 1.09315 on 1 procs for 1309 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 = -453.153826889 -453.154503379 -453.154503379 Force two-norm initial, final = 0.398909 3.29941e-07 Force max component initial, final = 0.305172 2.23431e-07 Final line search alpha, max atom move = 1 2.23431e-07 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84799 | 0.84799 | 0.84799 | 0.0 | 77.57 Neigh | 0.10508 | 0.10508 | 0.10508 | 0.0 | 9.61 Comm | 0.038325 | 0.038325 | 0.038325 | 0.0 | 3.51 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.11 Other | | 0.1003 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 260 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2074770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074770 -453.15615 -453.15615 -210.60949 -75.821188 -203.40957 -352.5977 -453.15615 0 2074800 -453.1571 -453.1571 30.123313 43.969781 38.763103 7.6370544 -453.1571 0 2074900 -453.15764 -453.15764 1.5366003 5.9450428 7.2790585 -8.6143002 -453.15764 0 2075000 -453.15772 -453.15772 -3.7417724 -9.2459588 7.8039502 -9.7833085 -453.15772 0 2075100 -453.15776 -453.15776 9.2299732 8.0216842 11.891037 7.777199 -453.15776 0 2075200 -453.15777 -453.15777 -0.97742004 0.51604257 -1.2145045 -2.2337982 -453.15777 0 2075300 -453.15777 -453.15777 2.3474208 4.7745868 1.4646048 0.80307092 -453.15777 0 2075400 -453.15777 -453.15777 0.12043395 0.21422828 0.1050654 0.042008167 -453.15777 0 2075500 -453.15777 -453.15777 0.010256488 -0.021494578 -0.022084838 0.074348879 -453.15777 0 2075600 -453.15777 -453.15777 0.013804291 0.01176192 0.021289741 0.0083612117 -453.15777 0 2075700 -453.15777 -453.15777 5.5109575e-05 0.00053530173 -0.00082963571 0.0004596627 -453.15777 0 2075800 -453.15777 -453.15777 9.8486714e-05 0.00011639245 8.3383996e-05 9.56837e-05 -453.15777 0 2075900 -453.15777 -453.15777 6.3807762e-07 4.1009477e-07 7.7449409e-07 7.2964399e-07 -453.15777 0 2075989 -453.15777 -453.15777 2.3934175e-08 -3.6710098e-08 1.7306308e-08 9.1206316e-08 -453.15777 0 Loop time of 1.19425 on 1 procs for 1219 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 = -453.156153742 -453.157773338 -453.157773338 Force two-norm initial, final = 0.446565 1.1195e-10 Force max component initial, final = 0.374405 9.68724e-11 Final line search alpha, max atom move = 1 9.68724e-11 Iterations, force evaluations = 1219 2471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85452 | 0.85452 | 0.85452 | 0.0 | 71.55 Neigh | 0.19708 | 0.19708 | 0.19708 | 0.0 | 16.50 Comm | 0.043434 | 0.043434 | 0.043434 | 0.0 | 3.64 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.10 Other | | 0.09784 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 473 Dangerous builds = 366 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2075989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075989 -453.16567 -453.16567 230.73083 310.854 -117.07464 498.41314 -453.16567 0 2076000 -453.16639 -453.16639 54.296479 19.867421 10.238527 132.78349 -453.16639 0 2076100 -453.16666 -453.16666 -13.783476 -9.327365 -7.29302 -24.730043 -453.16666 0 2076200 -453.16669 -453.16669 -20.930324 -10.041199 -4.8714184 -47.878356 -453.16669 0 2076300 -453.16671 -453.16671 -2.2656822 -1.445071 -0.47358503 -4.8783906 -453.16671 0 2076400 -453.16672 -453.16672 16.915295 20.47309 19.479494 10.7933 -453.16672 0 2076500 -453.16673 -453.16673 1.7639066 3.8718057 5.2337524 -3.8138382 -453.16673 0 2076600 -453.16673 -453.16673 -3.1754663 -3.4744117 -3.73594 -2.3160473 -453.16673 0 2076700 -453.16674 -453.16674 0.21448235 0.35778345 0.41830127 -0.13263769 -453.16674 0 2076800 -453.16674 -453.16674 3.0850404 6.9978747 0.57373243 1.6835142 -453.16674 0 2076900 -453.16674 -453.16674 0.002220638 -0.0016828262 0.0022967583 0.0060479818 -453.16674 0 2077000 -453.16674 -453.16674 0.0029344982 0.0044063051 0.0024518423 0.0019453471 -453.16674 0 2077003 -453.16674 -453.16674 -0.0058709428 -0.0077286474 -0.0039056064 -0.0059785746 -453.16674 0 Loop time of 1.05167 on 1 procs for 1014 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 = -453.165666013 -453.16673741 -453.16673741 Force two-norm initial, final = 0.64438 1.13501e-05 Force max component initial, final = 0.529097 8.20349e-06 Final line search alpha, max atom move = 1 8.20349e-06 Iterations, force evaluations = 1014 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68682 | 0.68682 | 0.68682 | 0.0 | 65.31 Neigh | 0.24111 | 0.24111 | 0.24111 | 0.0 | 22.93 Comm | 0.040669 | 0.040669 | 0.040669 | 0.0 | 3.87 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.10 Other | | 0.08182 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 558 Dangerous builds = 437 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2077003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077003 -453.16921 -453.16921 -44.624801 218.82301 -178.1514 -174.54601 -453.16921 0 2077100 -453.16954 -453.16954 -0.15308786 -3.9656443 -4.9620854 8.4684661 -453.16954 0 2077200 -453.1696 -453.1696 -2.2613392 -2.4562784 -2.3126778 -2.0150612 -453.1696 0 2077300 -453.16962 -453.16962 0.90701552 2.6477952 -0.631618 0.7048693 -453.16962 0 2077400 -453.16962 -453.16962 -3.4047594 -1.8818451 -3.030051 -5.3023821 -453.16962 0 2077500 -453.16963 -453.16963 -1.9332063 0.5152023 0.69101947 -7.0058408 -453.16963 0 2077600 -453.16963 -453.16963 2.1190511 -0.78670472 0.44721468 6.6966434 -453.16963 0 2077700 -453.16963 -453.16963 0.24567093 0.15634218 0.27536127 0.30530934 -453.16963 0 2077800 -453.16963 -453.16963 0.16515338 0.1808726 0.065151077 0.24943645 -453.16963 0 2077900 -453.16963 -453.16963 -0.69492542 -0.85947399 -0.58477862 -0.64052367 -453.16963 0 2078000 -453.16963 -453.16963 0.011048449 0.0011983249 0.048390983 -0.016443961 -453.16963 0 2078100 -453.16963 -453.16963 0.000160491 -0.0019912633 0.0028880104 -0.00041527408 -453.16963 0 2078200 -453.16963 -453.16963 8.4531737e-05 0.00037104241 -0.00021134751 9.3900307e-05 -453.16963 0 2078215 -453.16963 -453.16963 -6.3885375e-05 -6.8725166e-05 -5.5718397e-05 -6.7212562e-05 -453.16963 0 Loop time of 1.07752 on 1 procs for 1212 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.169208961 -453.169632992 -453.169632992 Force two-norm initial, final = 0.354214 1.36378e-07 Force max component initial, final = 0.232308 7.2936e-08 Final line search alpha, max atom move = 1 7.2936e-08 Iterations, force evaluations = 1212 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79019 | 0.79019 | 0.79019 | 0.0 | 73.33 Neigh | 0.15445 | 0.15445 | 0.15445 | 0.0 | 14.33 Comm | 0.039191 | 0.039191 | 0.039191 | 0.0 | 3.64 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.11 Other | | 0.09235 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 376 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2078215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078215 -453.16497 -453.16497 144.4991 348.84809 -80.529708 165.17891 -453.16497 0 2078300 -453.16624 -453.16624 -16.836563 -8.3476507 -6.3088755 -35.853162 -453.16624 0 2078400 -453.1664 -453.1664 13.646691 17.546081 18.767805 4.6261859 -453.1664 0 2078500 -453.16651 -453.16651 -0.13843013 -2.0654515 -2.968911 4.6190721 -453.16651 0 2078600 -453.16653 -453.16653 1.2486854 -4.4728697 -7.0804061 15.299332 -453.16653 0 2078700 -453.16653 -453.16653 1.5349949 2.1653706 2.4294131 0.010201051 -453.16653 0 2078800 -453.16654 -453.16654 -0.16570095 0.84749417 1.1503037 -2.4949007 -453.16654 0 2078900 -453.16654 -453.16654 1.5572819 2.0523819 2.2830767 0.33638707 -453.16654 0 2079000 -453.16654 -453.16654 -13.411572 -13.176019 -13.298446 -13.760251 -453.16654 0 2079100 -453.16655 -453.16655 0.9010087 0.54654874 0.051970789 2.1045066 -453.16655 0 2079200 -453.16655 -453.16655 -2.2272072 -3.0627048 -1.7390288 -1.8798881 -453.16655 0 2079300 -453.16655 -453.16655 0.12672175 0.20524444 0.12420501 0.050715792 -453.16655 0 2079400 -453.16655 -453.16655 0.029797603 0.02810187 0.0095835187 0.051707421 -453.16655 0 2079500 -453.16655 -453.16655 0.047441652 0.082776785 0.04023175 0.019316421 -453.16655 0 2079600 -453.16655 -453.16655 0.017934459 -0.0036577685 0.012619455 0.044841691 -453.16655 0 2079700 -453.16655 -453.16655 -0.011522123 -0.02807836 -0.0098414824 0.003353475 -453.16655 0 2079800 -453.16655 -453.16655 -0.00068793221 -0.0019699165 -0.00066181559 0.00056793551 -453.16655 0 2079813 -453.16655 -453.16655 8.2024212e-05 0.0002331956 -3.2805409e-05 4.5682451e-05 -453.16655 0 Loop time of 1.48937 on 1 procs for 1598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.164965321 -453.166552029 -453.166552029 Force two-norm initial, final = 0.429564 1.87285e-06 Force max component initial, final = 0.370326 4.64544e-07 Final line search alpha, max atom move = 1 4.64544e-07 Iterations, force evaluations = 1598 3252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 70.31 Neigh | 0.26001 | 0.26001 | 0.26001 | 0.0 | 17.46 Comm | 0.056429 | 0.056429 | 0.056429 | 0.0 | 3.79 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.02 Modify | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.10 Other | | 0.124 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 650 Dangerous builds = 483 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2079813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079813 -453.14112 -453.14112 61.070107 232.21903 -20.808723 -28.199984 -453.14112 0 2079900 -453.14205 -453.14205 -3.2500167 4.5664678 -25.501287 11.184769 -453.14205 0 2080000 -453.14206 -453.14206 2.3249216 1.1202133 0.96467079 4.8898808 -453.14206 0 2080100 -453.14207 -453.14207 -9.4376859 -9.7152148 -9.8051774 -8.7926655 -453.14207 0 2080200 -453.14208 -453.14208 -5.6355861 -6.1510973 -6.3094146 -4.4462463 -453.14208 0 2080300 -453.1421 -453.1421 -0.087482833 -0.19693749 -0.49372684 0.42821583 -453.1421 0 2080387 -453.1421 -453.1421 0.053357973 0.040820371 0.11608251 0.0031710353 -453.1421 0 Loop time of 0.599599 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.141119268 -453.142096475 -453.142096475 Force two-norm initial, final = 0.28053 0.000173938 Force max component initial, final = 0.246549 0.000123258 Final line search alpha, max atom move = 1 0.000123258 Iterations, force evaluations = 574 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3974 | 0.3974 | 0.3974 | 0.0 | 66.28 Neigh | 0.12999 | 0.12999 | 0.12999 | 0.0 | 21.68 Comm | 0.023696 | 0.023696 | 0.023696 | 0.0 | 3.95 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.10 Other | | 0.04783 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 329 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2080387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080387 -453.09175 -453.09175 311.04979 319.17762 81.899298 532.07246 -453.09175 0 2080400 -453.09364 -453.09364 90.101392 109.29934 125.29383 35.711004 -453.09364 0 2080500 -453.09411 -453.09411 -41.072359 -28.301566 -22.157419 -72.758092 -453.09411 0 2080600 -453.09416 -453.09416 1.5002359 -0.69575717 -4.7431087 9.9395734 -453.09416 0 2080700 -453.09417 -453.09417 2.6762925 0.53937278 1.237374 6.2521309 -453.09417 0 2080800 -453.09417 -453.09417 -1.0761006 -0.86234752 -0.83059396 -1.5353602 -453.09417 0 2080900 -453.09417 -453.09417 -4.920721 -4.952835 -5.3097288 -4.4995992 -453.09417 0 2081000 -453.09417 -453.09417 -0.043330758 0.0023005578 -0.067328037 -0.064964795 -453.09417 0 2081100 -453.09417 -453.09417 0.0047366549 0.0039692561 0.0050404272 0.0052002815 -453.09417 0 2081200 -453.09417 -453.09417 -0.00029542045 -0.0018117616 0.00095266178 -2.7161541e-05 -453.09417 0 2081300 -453.09417 -453.09417 -0.0027057988 -0.0031497627 -0.0017172281 -0.0032504056 -453.09417 0 2081365 -453.09417 -453.09417 0.0021804708 0.0014613927 0.0027751959 0.0023048238 -453.09417 0 Loop time of 0.831327 on 1 procs for 978 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 = -453.0917502 -453.094171784 -453.094171784 Force two-norm initial, final = 0.694033 4.20335e-06 Force max component initial, final = 0.564925 2.94733e-06 Final line search alpha, max atom move = 1 2.94733e-06 Iterations, force evaluations = 978 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61978 | 0.61978 | 0.61978 | 0.0 | 74.55 Neigh | 0.10812 | 0.10812 | 0.10812 | 0.0 | 13.01 Comm | 0.029597 | 0.029597 | 0.029597 | 0.0 | 3.56 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.11 Other | | 0.07276 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 288 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2081365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081365 -453.02228 -453.02228 417.74111 306.79839 178.37648 768.04845 -453.02228 0 2081400 -453.02612 -453.02612 -20.298733 -4.2362908 -98.897546 42.237638 -453.02612 0 2081500 -453.02649 -453.02649 -12.352696 -9.8452537 -8.7771717 -18.435663 -453.02649 0 2081600 -453.02658 -453.02658 -6.0370608 -8.2749356 -1.9420074 -7.8942394 -453.02658 0 2081700 -453.02659 -453.02659 1.9564375 1.88772 2.2698945 1.7116979 -453.02659 0 2081800 -453.02659 -453.02659 -0.073532742 0.014703502 0.16760903 -0.40291076 -453.02659 0 2081900 -453.02659 -453.02659 -0.77854637 -0.63883096 -0.73489119 -0.96191695 -453.02659 0 2082000 -453.02659 -453.02659 -0.059711573 -0.052872266 -0.09579992 -0.030462534 -453.02659 0 2082100 -453.02659 -453.02659 0.00013766286 -0.0009684555 0.0064511145 -0.0050696704 -453.02659 0 2082200 -453.02659 -453.02659 -4.0533831e-05 -2.0498561e-05 -2.7408723e-05 -7.369421e-05 -453.02659 0 2082300 -453.02659 -453.02659 -1.3381913e-06 -8.5409533e-06 2.846461e-06 1.6799184e-06 -453.02659 0 2082400 -453.02659 -453.02659 5.2796493e-09 1.4002466e-09 3.4385166e-08 -1.9946465e-08 -453.02659 0 2082500 -453.02659 -453.02659 1.3178745e-08 5.8999913e-09 1.8604412e-08 1.5031832e-08 -453.02659 0 2082547 -453.02659 -453.02659 -7.6595378e-09 -6.5163872e-09 -2.5538131e-09 -1.3908413e-08 -453.02659 0 Loop time of 1.18587 on 1 procs for 1182 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 = -453.022282369 -453.026586759 -453.026586759 Force two-norm initial, final = 0.933299 1.67229e-11 Force max component initial, final = 0.815614 1.47672e-11 Final line search alpha, max atom move = 1 1.47672e-11 Iterations, force evaluations = 1182 2381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87799 | 0.87799 | 0.87799 | 0.0 | 74.04 Neigh | 0.12276 | 0.12276 | 0.12276 | 0.0 | 10.35 Comm | 0.053459 | 0.053459 | 0.053459 | 0.0 | 4.51 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.10 Other | | 0.1303 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 302 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2082547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082547 -452.94278 -452.94278 632.51549 470.78814 378.57255 1048.1858 -452.94278 0 2082600 -452.9507 -452.9507 14.028723 1.443588 2.9347938 37.707786 -452.9507 0 2082700 -452.95112 -452.95112 16.331626 16.875838 18.366996 13.752044 -452.95112 0 2082800 -452.95126 -452.95126 -1.3169569 5.4036378 -5.2020504 -4.152458 -452.95126 0 2082900 -452.95131 -452.95131 0.42767843 -0.13615188 -0.090258296 1.5094455 -452.95131 0 2083000 -452.95131 -452.95131 -0.049489579 -4.7156903 -3.2989207 7.8661422 -452.95131 0 2083100 -452.95132 -452.95132 0.20822813 0.30678975 0.30007388 0.017820778 -452.95132 0 2083200 -452.95132 -452.95132 -0.14167073 -0.73604141 -0.84286867 1.1538979 -452.95132 0 2083300 -452.95132 -452.95132 0.86366501 0.47674873 0.73641125 1.377835 -452.95132 0 2083400 -452.95132 -452.95132 -0.0018532338 0.0089233909 -0.013051491 -0.0014316014 -452.95132 0 2083500 -452.95132 -452.95132 -0.00071612516 -0.00099312914 -0.00031336534 -0.00084188101 -452.95132 0 2083600 -452.95132 -452.95132 -5.8607532e-06 -1.1341548e-05 -1.0183834e-05 3.9431217e-06 -452.95132 0 2083700 -452.95132 -452.95132 -2.4093793e-08 -1.0534456e-07 -2.9454782e-07 3.2761101e-07 -452.95132 0 2083791 -452.95132 -452.95132 2.7085507e-09 3.9274844e-08 1.9975714e-08 -5.1124906e-08 -452.95132 0 Loop time of 1.21162 on 1 procs for 1244 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 = -452.942776697 -452.951316014 -452.951316014 Force two-norm initial, final = 1.32222 7.44002e-11 Force max component initial, final = 1.1134 5.42972e-11 Final line search alpha, max atom move = 1 5.42972e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88626 | 0.88626 | 0.88626 | 0.0 | 73.15 Neigh | 0.17832 | 0.17832 | 0.17832 | 0.0 | 14.72 Comm | 0.0434 | 0.0434 | 0.0434 | 0.0 | 3.58 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.10 Other | | 0.1022 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 436 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2083791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083791 -452.86978 -452.86978 354.91029 168.27621 158.584 737.87064 -452.86978 0 2083800 -452.87311 -452.87311 -93.483559 -76.338388 -52.816134 -151.29616 -452.87311 0 2083900 -452.8747 -452.8747 67.465527 33.519387 41.383969 127.49323 -452.8747 0 2084000 -452.87475 -452.87475 0.12275725 -1.2541116 -11.302606 12.924989 -452.87475 0 2084100 -452.8748 -452.8748 0.12521491 -6.3836153 -5.3278486 12.087109 -452.8748 0 2084200 -452.87481 -452.87481 11.235545 5.0395188 17.058074 11.609042 -452.87481 0 2084300 -452.87481 -452.87481 -1.368871 -0.017054286 0.90502415 -4.9945828 -452.87481 0 2084400 -452.87482 -452.87482 -6.077722 -6.557238 -3.5211945 -8.1547336 -452.87482 0 2084500 -452.87482 -452.87482 -0.18540886 0.4826904 0.9756884 -2.0146054 -452.87482 0 2084600 -452.87482 -452.87482 -0.74468035 -1.4514925 1.3402942 -2.1228427 -452.87482 0 2084700 -452.87482 -452.87482 0.072751384 -0.036047478 0.16273961 0.091562021 -452.87482 0 2084800 -452.87482 -452.87482 0.005295657 -0.003764159 0.013448263 0.006202867 -452.87482 0 2084900 -452.87482 -452.87482 -4.7451485e-05 -5.8201086e-05 -7.8856881e-05 -5.2964891e-06 -452.87482 0 2085000 -452.87482 -452.87482 -5.2560351e-07 4.6611705e-06 8.50506e-06 -1.4743041e-05 -452.87482 0 2085012 -452.87482 -452.87482 6.6797277e-08 1.5899177e-07 1.182315e-07 -7.6831442e-08 -452.87482 0 Loop time of 1.12995 on 1 procs for 1221 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.869776721 -452.874824249 -452.874824249 Force two-norm initial, final = 0.862551 9.56998e-10 Force max component initial, final = 0.784147 2.20968e-10 Final line search alpha, max atom move = 1 2.20968e-10 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82144 | 0.82144 | 0.82144 | 0.0 | 72.70 Neigh | 0.1671 | 0.1671 | 0.1671 | 0.0 | 14.79 Comm | 0.041372 | 0.041372 | 0.041372 | 0.0 | 3.66 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.11 Other | | 0.09855 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 398 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2085012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085012 -452.79259 -452.79259 652.71377 414.71339 382.32763 1161.1003 -452.79259 0 2085100 -452.798 -452.798 73.920497 95.427192 107.15565 19.178652 -452.798 0 2085200 -452.79813 -452.79813 16.6187 22.79351 15.897751 11.16484 -452.79813 0 2085300 -452.79815 -452.79815 -11.766742 -12.78861 -13.049478 -9.4621368 -452.79815 0 2085400 -452.79816 -452.79816 2.9705429 4.5293478 2.593201 1.78908 -452.79816 0 2085500 -452.79816 -452.79816 1.5965192 1.0733055 1.3741592 2.342093 -452.79816 0 2085600 -452.79816 -452.79816 0.79648331 1.1636329 0.011848975 1.2139681 -452.79816 0 2085700 -452.79816 -452.79816 0.069017302 0.01861046 0.099406884 0.089034562 -452.79816 0 2085800 -452.79816 -452.79816 0.012322486 -0.0019091388 0.026501532 0.012375065 -452.79816 0 2085900 -452.79816 -452.79816 0.00035337923 0.0011937033 -0.00082463296 0.00069106738 -452.79816 0 2085916 -452.79816 -452.79816 0.00012866725 8.4200782e-05 0.0002146253 8.7175662e-05 -452.79816 0 Loop time of 0.876641 on 1 procs for 904 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 = -452.792590918 -452.798160352 -452.798160352 Force two-norm initial, final = 1.40713 3.45106e-07 Force max component initial, final = 1.23428 2.28231e-07 Final line search alpha, max atom move = 1 2.28231e-07 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62607 | 0.62607 | 0.62607 | 0.0 | 71.42 Neigh | 0.13581 | 0.13581 | 0.13581 | 0.0 | 15.49 Comm | 0.043338 | 0.043338 | 0.043338 | 0.0 | 4.94 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.10 Other | | 0.07036 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 334 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2085916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085916 -452.72261 -452.72261 355.39292 86.604043 186.97419 792.60052 -452.72261 0 2086000 -452.72626 -452.72626 -2.1271268 -2.1496364 -11.267635 7.0358914 -452.72626 0 2086100 -452.72632 -452.72632 -8.1616765 0.58888566 1.1521789 -26.226094 -452.72632 0 2086200 -452.72633 -452.72633 -8.9418787 -8.1332149 -7.1901554 -11.502266 -452.72633 0 2086300 -452.72633 -452.72633 0.26635436 1.872383 1.1189299 -2.1922498 -452.72633 0 2086400 -452.72633 -452.72633 0.04560139 0.036211212 0.1807292 -0.080136243 -452.72633 0 2086500 -452.72633 -452.72633 0.0093021811 0.012785237 0.006515718 0.008605588 -452.72633 0 2086600 -452.72633 -452.72633 0.032002907 0.043304269 -0.008085771 0.060790222 -452.72633 0 2086688 -452.72633 -452.72633 2.794297e-05 0.00046062665 -0.0004151597 3.8361964e-05 -452.72633 0 Loop time of 0.700078 on 1 procs for 772 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 = -452.722607048 -452.726330726 -452.726330726 Force two-norm initial, final = 0.903986 7.82479e-07 Force max component initial, final = 0.842826 4.90005e-07 Final line search alpha, max atom move = 1 4.90005e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50696 | 0.50696 | 0.50696 | 0.0 | 72.42 Neigh | 0.11094 | 0.11094 | 0.11094 | 0.0 | 15.85 Comm | 0.023535 | 0.023535 | 0.023535 | 0.0 | 3.36 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.10 Other | | 0.05785 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 204 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2086688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086688 -452.65217 -452.65217 336.28623 62.021463 205.91773 740.91949 -452.65217 0 2086700 -452.65483 -452.65483 4.2896718 27.569493 21.561856 -36.262334 -452.65483 0 2086800 -452.65528 -452.65528 -3.146071 0.3081633 -2.8227655 -6.9236107 -452.65528 0 2086900 -452.6553 -452.6553 5.7510301 8.9378332 1.9421977 6.3730595 -452.6553 0 2087000 -452.6553 -452.6553 1.0235701 3.0124456 -0.24105207 0.29931659 -452.6553 0 2087100 -452.6553 -452.6553 -0.057046618 -0.034724084 0.37302401 -0.50943978 -452.6553 0 2087200 -452.6553 -452.6553 -0.6750336 -0.89454286 -0.35172167 -0.77883628 -452.6553 0 2087300 -452.6553 -452.6553 -0.043920213 -0.085983812 0.067546221 -0.11332305 -452.6553 0 2087400 -452.6553 -452.6553 0.0030111283 0.02487522 0.012244534 -0.028086369 -452.6553 0 2087500 -452.6553 -452.6553 0.00012669483 -0.00027328581 0.000385859 0.00026751129 -452.6553 0 2087600 -452.6553 -452.6553 -2.9203616e-06 -4.1471878e-06 2.9765314e-06 -7.5904285e-06 -452.6553 0 2087700 -452.6553 -452.6553 -5.6758891e-08 -7.1138155e-08 -4.7031879e-08 -5.2106638e-08 -452.6553 0 2087800 -452.6553 -452.6553 -2.1425389e-07 -3.0093287e-07 -2.028959e-07 -1.3893289e-07 -452.6553 0 2087875 -452.6553 -452.6553 -9.085839e-09 -5.8972529e-09 -1.3812538e-08 -7.5477262e-09 -452.6553 0 Loop time of 0.972983 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.65216839 -452.655302297 -452.655302297 Force two-norm initial, final = 0.849797 2.05102e-11 Force max component initial, final = 0.788036 1.46932e-11 Final line search alpha, max atom move = 1 1.46932e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78787 | 0.78787 | 0.78787 | 0.0 | 80.97 Neigh | 0.056724 | 0.056724 | 0.056724 | 0.0 | 5.83 Comm | 0.032413 | 0.032413 | 0.032413 | 0.0 | 3.33 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.03 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.12 Other | | 0.0946 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 132 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 : 2087875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087875 -452.58713 -452.58713 342.17439 66.548503 278.17721 681.79745 -452.58713 0 2087900 -452.58947 -452.58947 -42.708964 -27.924287 -24.046853 -76.155751 -452.58947 0 2088000 -452.58976 -452.58976 -17.772251 -8.821232 -2.3873574 -42.108164 -452.58976 0 2088100 -452.58977 -452.58977 0.78672677 1.2228187 0.79647451 0.34088708 -452.58977 0 2088200 -452.58977 -452.58977 0.1206663 0.31364784 0.16630578 -0.11795471 -452.58977 0 2088300 -452.58977 -452.58977 -0.11395428 0.15052096 0.74480196 -1.2371857 -452.58977 0 2088391 -452.58977 -452.58977 -0.00156274 -0.0010256447 -0.0048702852 0.0012077098 -452.58977 0 Loop time of 0.469877 on 1 procs for 516 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 = -452.587128953 -452.589769669 -452.589769669 Force two-norm initial, final = 0.81163 4.71056e-05 Force max component initial, final = 0.725303 1.40237e-05 Final line search alpha, max atom move = 1 1.40237e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33609 | 0.33609 | 0.33609 | 0.0 | 71.53 Neigh | 0.075854 | 0.075854 | 0.075854 | 0.0 | 16.14 Comm | 0.017394 | 0.017394 | 0.017394 | 0.0 | 3.70 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.11 Other | | 0.03993 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 184 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2088391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088391 -452.53171 -452.53171 401.5438 102.97627 458.72302 642.9321 -452.53171 0 2088400 -452.53348 -452.53348 -30.117705 8.9594568 -40.152969 -59.159602 -452.53348 0 2088500 -452.53402 -452.53402 -5.8633123 -3.2973073 13.71188 -28.00451 -452.53402 0 2088600 -452.53404 -452.53404 7.5041297 2.7635491 3.8995355 15.849304 -452.53404 0 2088700 -452.53404 -452.53404 0.14177131 0.12976259 -0.020172667 0.315724 -452.53404 0 2088800 -452.53404 -452.53404 -0.64448707 -0.066418185 -1.3328743 -0.53416879 -452.53404 0 2088900 -452.53404 -452.53404 0.00021903401 0.012851396 -0.026120387 0.013926093 -452.53404 0 2089000 -452.53404 -452.53404 0.00077243424 -0.0090191518 0.01107203 0.00026442493 -452.53404 0 2089100 -452.53404 -452.53404 0.00032221675 0.0062361524 -0.0074378098 0.0021683076 -452.53404 0 2089133 -452.53404 -452.53404 -0.0087402833 -0.0046311829 -0.0099422246 -0.011647442 -452.53404 0 Loop time of 0.658092 on 1 procs for 742 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 = -452.531706799 -452.5340356 -452.5340356 Force two-norm initial, final = 0.867841 1.86657e-05 Force max component initial, final = 0.684107 1.23935e-05 Final line search alpha, max atom move = 1 1.23935e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49665 | 0.49665 | 0.49665 | 0.0 | 75.47 Neigh | 0.078806 | 0.078806 | 0.078806 | 0.0 | 11.97 Comm | 0.023057 | 0.023057 | 0.023057 | 0.0 | 3.50 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.11 Other | | 0.05872 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 196 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2089133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089133 -452.48547 -452.48547 123.00279 2.4432836 -9.1701635 375.73526 -452.48547 0 2089200 -452.48619 -452.48619 -30.196081 -44.481157 -43.524613 -2.5824742 -452.48619 0 2089300 -452.48622 -452.48622 2.0559729 1.3047671 -0.275474 5.1386256 -452.48622 0 2089400 -452.48622 -452.48622 -1.8004936 -3.8365709 -0.79566005 -0.76925003 -452.48622 0 2089500 -452.48622 -452.48622 0.054572143 0.03406009 0.070278743 0.059377596 -452.48622 0 2089600 -452.48622 -452.48622 -0.010550062 -0.019664077 0.017973017 -0.029959127 -452.48622 0 2089700 -452.48622 -452.48622 -0.013161497 -0.0079112797 -0.018286172 -0.013287041 -452.48622 0 2089800 -452.48622 -452.48622 -0.0012768114 -0.0017831315 -0.0011657966 -0.00088150595 -452.48622 0 2089900 -452.48622 -452.48622 1.6304162e-05 1.5852735e-05 1.3692013e-05 1.9367737e-05 -452.48622 0 2089990 -452.48622 -452.48622 2.2820065e-08 -1.4468918e-08 1.6843107e-07 -8.5501961e-08 -452.48622 0 Loop time of 0.803281 on 1 procs for 857 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 = -452.485468424 -452.486216401 -452.486216401 Force two-norm initial, final = 0.413954 2.58875e-10 Force max component initial, final = 0.399888 1.79284e-10 Final line search alpha, max atom move = 1 1.79284e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6573 | 0.6573 | 0.6573 | 0.0 | 81.83 Neigh | 0.05764 | 0.05764 | 0.05764 | 0.0 | 7.18 Comm | 0.023486 | 0.023486 | 0.023486 | 0.0 | 2.92 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.10 Other | | 0.06388 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 132 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2089990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089990 -452.44431 -452.44431 212.41414 101.89249 182.93101 352.41892 -452.44431 0 2090000 -452.44478 -452.44478 -4.0535324 -9.5513596 -29.362985 26.753747 -452.44478 0 2090100 -452.44493 -452.44493 4.164548 1.458254 6.0336966 5.0016935 -452.44493 0 2090200 -452.44493 -452.44493 -0.66667787 -1.280476 -1.2430132 0.52345553 -452.44493 0 2090300 -452.44493 -452.44493 -0.012670599 -0.028116765 -0.061946157 0.052051124 -452.44493 0 2090400 -452.44493 -452.44493 -0.027862798 0.12645963 0.028450077 -0.2384981 -452.44493 0 2090500 -452.44493 -452.44493 -0.042004869 -0.051619552 -0.059693774 -0.01470128 -452.44493 0 2090589 -452.44493 -452.44493 0.0040177472 0.0029724946 -0.0048811152 0.013961862 -452.44493 0 Loop time of 0.522186 on 1 procs for 599 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 = -452.444314428 -452.44493406 -452.44493406 Force two-norm initial, final = 0.448128 2.04378e-05 Force max component initial, final = 0.375103 1.48603e-05 Final line search alpha, max atom move = 1 1.48603e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41442 | 0.41442 | 0.41442 | 0.0 | 79.36 Neigh | 0.041667 | 0.041667 | 0.041667 | 0.0 | 7.98 Comm | 0.017402 | 0.017402 | 0.017402 | 0.0 | 3.33 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.11 Other | | 0.04798 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2090589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090589 -452.41553 -452.41553 54.02237 217.6285 -220.61151 165.05012 -452.41553 0 2090600 -452.41571 -452.41571 53.899285 60.441635 44.719861 56.53636 -452.41571 0 2090700 -452.41576 -452.41576 3.6845712 4.8830127 5.5961005 0.57460047 -452.41576 0 2090800 -452.41576 -452.41576 -3.5259452 -1.9025682 -3.8051721 -4.8700952 -452.41576 0 2090900 -452.41576 -452.41576 -0.56285228 -0.29035304 -0.34476712 -1.0534367 -452.41576 0 2091000 -452.41576 -452.41576 -0.08372988 -0.24011313 0.0072868759 -0.018363389 -452.41576 0 2091100 -452.41576 -452.41576 -0.078251256 -0.0030448554 -0.16311234 -0.068596569 -452.41576 0 2091200 -452.41576 -452.41576 -0.041688825 0.018008933 -0.02306692 -0.12000849 -452.41576 0 2091300 -452.41576 -452.41576 0.00482769 -0.027437535 0.032744236 0.0091763689 -452.41576 0 2091400 -452.41576 -452.41576 -0.0050028326 -0.015442817 0.0039231429 -0.0034888239 -452.41576 0 2091500 -452.41576 -452.41576 -0.000715632 0.006897581 -0.0055677266 -0.0034767504 -452.41576 0 2091600 -452.41576 -452.41576 -0.00037366183 -0.00073429709 -3.6687689e-05 -0.00035000073 -452.41576 0 2091700 -452.41576 -452.41576 -1.2018955e-06 1.0803504e-05 -0.00012028413 0.00010587494 -452.41576 0 2091800 -452.41576 -452.41576 -3.6691852e-09 -8.1455804e-09 6.4956964e-09 -9.3576717e-09 -452.41576 0 2091819 -452.41576 -452.41576 2.295997e-08 2.3084455e-09 9.7135814e-08 -3.0564349e-08 -452.41576 0 Loop time of 1.16106 on 1 procs for 1230 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 = -452.415529402 -452.415762256 -452.415762256 Force two-norm initial, final = 0.377002 1.12038e-10 Force max component initial, final = 0.234836 1.03431e-10 Final line search alpha, max atom move = 1 1.03431e-10 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94834 | 0.94834 | 0.94834 | 0.0 | 81.68 Neigh | 0.02561 | 0.02561 | 0.02561 | 0.0 | 2.21 Comm | 0.033137 | 0.033137 | 0.033137 | 0.0 | 2.85 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.11 Other | | 0.1525 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 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 : 2091819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091819 -452.41045 -452.41045 92.69405 280.58868 -108.34499 105.83846 -452.41045 0 2091900 -452.41056 -452.41056 -0.96485432 -0.1911673 -0.061593025 -2.6418026 -452.41056 0 2092000 -452.41056 -452.41056 0.28848523 -0.011068198 -0.26787934 1.1444032 -452.41056 0 2092100 -452.41056 -452.41056 -0.37824422 -0.19636913 0.31354876 -1.2519123 -452.41056 0 2092200 -452.41056 -452.41056 0.00098430776 -0.025918831 -0.050995769 0.079867523 -452.41056 0 2092300 -452.41056 -452.41056 -0.002104715 -0.0017693983 -0.002367292 -0.0021774548 -452.41056 0 2092400 -452.41056 -452.41056 -0.00048652129 -0.00093488188 -0.00015691664 -0.00036776535 -452.41056 0 2092410 -452.41056 -452.41056 -0.00030102473 -0.00042148232 -0.00026274736 -0.00021884451 -452.41056 0 Loop time of 0.634143 on 1 procs for 591 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 = -452.410451844 -452.410564525 -452.410564525 Force two-norm initial, final = 0.340926 5.79994e-07 Force max component initial, final = 0.298694 4.48599e-07 Final line search alpha, max atom move = 1 4.48599e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51712 | 0.51712 | 0.51712 | 0.0 | 81.55 Neigh | 0.034645 | 0.034645 | 0.034645 | 0.0 | 5.46 Comm | 0.017255 | 0.017255 | 0.017255 | 0.0 | 2.72 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.09 Other | | 0.06445 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2092410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092410 -452.41529 -452.41529 -63.655122 -204.51305 95.288925 -81.741242 -452.41529 0 2092500 -452.41535 -452.41535 5.3992329 -0.39531835 4.5117665 12.081251 -452.41535 0 2092600 -452.41536 -452.41536 0.31923954 0.1816555 0.45983978 0.31622333 -452.41536 0 2092700 -452.41536 -452.41536 -0.010120524 -0.012825401 -0.022265254 0.0047290819 -452.41536 0 2092800 -452.41536 -452.41536 -0.080657019 0.082544441 -0.12793404 -0.19658146 -452.41536 0 2092900 -452.41536 -452.41536 -0.014788544 -0.0046358557 -0.014953611 -0.024776165 -452.41536 0 2093000 -452.41536 -452.41536 -0.00052639894 -0.0014722358 0.00056802125 -0.00067498223 -452.41536 0 2093100 -452.41536 -452.41536 -0.00018297052 -0.00024878918 0.000298108 -0.00059823038 -452.41536 0 2093200 -452.41536 -452.41536 -5.2745224e-07 6.3502137e-08 2.2811119e-06 -3.9269708e-06 -452.41536 0 2093300 -452.41536 -452.41536 -4.6184987e-08 9.4754828e-08 8.4804696e-08 -3.1811449e-07 -452.41536 0 2093345 -452.41536 -452.41536 6.0619231e-09 1.7491374e-08 -8.2166994e-09 8.9110952e-09 -452.41536 0 Loop time of 0.907319 on 1 procs for 935 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 = -452.415288736 -452.415356251 -452.415356251 Force two-norm initial, final = 0.25653 2.45963e-11 Force max component initial, final = 0.217721 1.86237e-11 Final line search alpha, max atom move = 1 1.86237e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73874 | 0.73874 | 0.73874 | 0.0 | 81.42 Neigh | 0.031417 | 0.031417 | 0.031417 | 0.0 | 3.46 Comm | 0.026489 | 0.026489 | 0.026489 | 0.0 | 2.92 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.11 Other | | 0.1095 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2093345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093345 -452.44305 -452.44305 -124.77513 -283.91484 116.51087 -206.92142 -452.44305 0 2093400 -452.44333 -452.44333 -7.865691 -4.3217054 -8.1870279 -11.08834 -452.44333 0 2093500 -452.44334 -452.44334 -3.117694 -1.0762397 -4.1909063 -4.0859359 -452.44334 0 2093600 -452.44334 -452.44334 2.3115849 4.6325236 2.087733 0.21449827 -452.44334 0 2093700 -452.44334 -452.44334 -0.022243445 0.18818156 -0.49045489 0.235543 -452.44334 0 2093800 -452.44334 -452.44334 0.0169132 0.032437377 0.033563007 -0.015260784 -452.44334 0 2093900 -452.44334 -452.44334 -0.00076779117 -0.00033378815 -0.001583206 -0.00038637937 -452.44334 0 2094000 -452.44334 -452.44334 8.4427331e-05 2.5176388e-05 0.00016104643 6.705917e-05 -452.44334 0 2094100 -452.44334 -452.44334 -1.9998372e-06 9.2891184e-05 -0.00012796408 2.9073384e-05 -452.44334 0 2094131 -452.44334 -452.44334 -1.2398971e-07 -3.2670103e-07 2.1629644e-08 -6.6897748e-08 -452.44334 0 Loop time of 0.761424 on 1 procs for 786 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 = -452.443049617 -452.443343668 -452.443343668 Force two-norm initial, final = 0.398654 1.56214e-09 Force max component initial, final = 0.302238 4.77705e-10 Final line search alpha, max atom move = 1 4.77705e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62664 | 0.62664 | 0.62664 | 0.0 | 82.30 Neigh | 0.042685 | 0.042685 | 0.042685 | 0.0 | 5.61 Comm | 0.023136 | 0.023136 | 0.023136 | 0.0 | 3.04 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.10 Other | | 0.06802 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 96 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 : 2094131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094131 -452.4838 -452.4838 -125.80384 -32.044136 -58.500648 -286.86672 -452.4838 0 2094200 -452.48424 -452.48424 0.54443774 0.27681223 2.5993518 -1.2428508 -452.48424 0 2094300 -452.48426 -452.48426 -9.1894277 -12.108771 -12.489511 -2.9700012 -452.48426 0 2094400 -452.48426 -452.48426 4.8226423 3.5449652 2.5141097 8.408852 -452.48426 0 2094500 -452.48426 -452.48426 0.1014932 0.023746406 -0.11472494 0.39545812 -452.48426 0 2094600 -452.48426 -452.48426 0.23603799 0.13858921 0.51711916 0.052405612 -452.48426 0 2094700 -452.48426 -452.48426 0.002573396 0.012420253 -0.0016498277 -0.0030502377 -452.48426 0 2094800 -452.48426 -452.48426 -0.0051128782 -0.0058790828 -0.0079141128 -0.0015454389 -452.48426 0 2094900 -452.48426 -452.48426 -0.0024290422 -0.0016590105 -0.0027209944 -0.0029071216 -452.48426 0 2095000 -452.48426 -452.48426 -5.319315e-05 -4.4302206e-05 -5.1269873e-05 -6.4007372e-05 -452.48426 0 2095047 -452.48426 -452.48426 1.6460077e-06 1.5153996e-05 -3.5102727e-06 -6.7057006e-06 -452.48426 0 Loop time of 0.997146 on 1 procs for 916 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 = -452.483803966 -452.484256214 -452.484256214 Force two-norm initial, final = 0.324002 1.89162e-08 Force max component initial, final = 0.305357 1.61288e-08 Final line search alpha, max atom move = 1 1.61288e-08 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77809 | 0.77809 | 0.77809 | 0.0 | 78.03 Neigh | 0.075011 | 0.075011 | 0.075011 | 0.0 | 7.52 Comm | 0.038954 | 0.038954 | 0.038954 | 0.0 | 3.91 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.09 Other | | 0.104 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 144 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2095047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095047 -452.53072 -452.53072 -154.50221 -2.2115166 -77.691066 -383.60405 -452.53072 0 2095100 -452.53151 -452.53151 3.2568662 -9.2894875 1.5481064 17.51198 -452.53151 0 2095200 -452.53155 -452.53155 14.115152 15.694617 15.883058 10.76778 -452.53155 0 2095300 -452.53155 -452.53155 -2.6223994 -2.2140569 -2.3747482 -3.2783931 -452.53155 0 2095400 -452.53155 -452.53155 0.064446073 0.086667164 0.077962766 0.028708287 -452.53155 0 2095500 -452.53156 -452.53156 0.0046031224 0.019109 -0.043117606 0.037817973 -452.53156 0 2095600 -452.53156 -452.53156 0.00027669863 -0.0023856584 0.0021069378 0.0011088165 -452.53156 0 2095622 -452.53156 -452.53156 0.0019336274 0.0042559411 0.0015316711 1.3270132e-05 -452.53156 0 Loop time of 0.520663 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.530724016 -452.53155501 -452.53155501 Force two-norm initial, final = 0.43036 6.37529e-06 Force max component initial, final = 0.408297 4.52898e-06 Final line search alpha, max atom move = 1 4.52898e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38092 | 0.38092 | 0.38092 | 0.0 | 73.16 Neigh | 0.072967 | 0.072967 | 0.072967 | 0.0 | 14.01 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 3.72 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.11 Other | | 0.04672 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 172 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2095622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095622 -452.5852 -452.5852 -283.13688 -47.701216 -262.14381 -539.5656 -452.5852 0 2095700 -452.58689 -452.58689 -19.760164 0.13338934 -44.52725 -14.886631 -452.58689 0 2095800 -452.58696 -452.58696 -0.37947316 -0.059260485 0.10107119 -1.1802302 -452.58696 0 2095900 -452.58696 -452.58696 0.44200118 -0.99648132 1.0338444 1.2886405 -452.58696 0 2096000 -452.58697 -452.58697 0.12853503 0.14730702 0.1124802 0.12581788 -452.58697 0 2096100 -452.58697 -452.58697 -0.4297782 -0.53931079 -0.23191974 -0.51810408 -452.58697 0 2096200 -452.58697 -452.58697 0.00760313 0.019287374 -0.011201015 0.014723031 -452.58697 0 2096240 -452.58697 -452.58697 0.0035002425 0.0039543842 0.0016819406 0.0048644028 -452.58697 0 Loop time of 0.640708 on 1 procs for 618 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 = -452.585200158 -452.586965509 -452.586965509 Force two-norm initial, final = 0.659135 7.4592e-06 Force max component initial, final = 0.574236 5.17713e-06 Final line search alpha, max atom move = 1 5.17713e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48927 | 0.48927 | 0.48927 | 0.0 | 76.36 Neigh | 0.07241 | 0.07241 | 0.07241 | 0.0 | 11.30 Comm | 0.021657 | 0.021657 | 0.021657 | 0.0 | 3.38 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.11 Other | | 0.05656 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 152 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2096240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096240 -452.64908 -452.64908 -349.49 -66.84274 -339.50166 -642.1256 -452.64908 0 2096300 -452.65157 -452.65157 18.07356 16.053371 16.119818 22.047492 -452.65157 0 2096400 -452.65164 -452.65164 -9.7688296 -9.5584552 -10.276798 -9.4712351 -452.65164 0 2096500 -452.65166 -452.65166 -1.0687547 -2.2664968 -0.37916693 -0.56060028 -452.65166 0 2096600 -452.65166 -452.65166 -1.3979186 -2.4923144 -2.0014289 0.29998733 -452.65166 0 2096700 -452.65166 -452.65166 -0.14720495 -0.14844801 -0.083598979 -0.20956785 -452.65166 0 2096800 -452.65166 -452.65166 -1.4707504 -1.3691877 -0.11586962 -2.9271939 -452.65166 0 2096900 -452.65166 -452.65166 0.076335944 -0.083449298 -0.031966426 0.34442356 -452.65166 0 2097000 -452.65166 -452.65166 -0.21488659 -0.12638274 -0.37243123 -0.14584581 -452.65166 0 2097100 -452.65166 -452.65166 -0.020571982 -0.014422676 -0.013240296 -0.034052974 -452.65166 0 2097128 -452.65166 -452.65166 -0.015746491 -0.009063085 -0.011096903 -0.027079485 -452.65166 0 Loop time of 0.806398 on 1 procs for 888 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 = -452.64908308 -452.651659093 -452.651659093 Force two-norm initial, final = 0.799075 3.71854e-05 Force max component initial, final = 0.683256 2.88158e-05 Final line search alpha, max atom move = 1 2.88158e-05 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63415 | 0.63415 | 0.63415 | 0.0 | 78.64 Neigh | 0.06566 | 0.06566 | 0.06566 | 0.0 | 8.14 Comm | 0.027632 | 0.027632 | 0.027632 | 0.0 | 3.43 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.12 Other | | 0.07784 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 162 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2097128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097128 -452.71766 -452.71766 -305.1299 -41.175739 -242.01254 -632.20141 -452.71766 0 2097200 -452.72155 -452.72155 -38.865035 -101.91895 -0.013057742 -14.663102 -452.72155 0 2097300 -452.72191 -452.72191 5.3418484 -2.6507468 -3.9311597 22.607452 -452.72191 0 2097400 -452.72195 -452.72195 15.758803 17.730946 16.517342 13.02812 -452.72195 0 2097500 -452.72198 -452.72198 -7.0424782 0.35536972 3.431392 -24.914196 -452.72198 0 2097600 -452.722 -452.722 -17.98887 -17.484753 -14.653412 -21.828446 -452.722 0 2097700 -452.722 -452.722 -2.0270041 -0.30896316 -2.503756 -3.2682932 -452.722 0 2097800 -452.722 -452.722 1.2370493 0.11680486 3.1074673 0.48687574 -452.722 0 2097900 -452.722 -452.722 0.040323339 0.14225979 -0.04875662 0.027466842 -452.722 0 2098000 -452.722 -452.722 0.00015745497 0.0013105701 -0.0003954832 -0.00044272202 -452.722 0 2098100 -452.722 -452.722 0.0014091263 0.0011202985 0.0015617793 0.0015453012 -452.722 0 2098183 -452.722 -452.722 8.4251412e-05 -0.0010372993 0.0006720839 0.00061796965 -452.722 0 Loop time of 1.12804 on 1 procs for 1055 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 = -452.717661714 -452.721999447 -452.721999447 Force two-norm initial, final = 0.750172 1.6921e-06 Force max component initial, final = 0.672538 1.10287e-06 Final line search alpha, max atom move = 1 1.10287e-06 Iterations, force evaluations = 1055 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74768 | 0.74768 | 0.74768 | 0.0 | 66.28 Neigh | 0.24255 | 0.24255 | 0.24255 | 0.0 | 21.50 Comm | 0.042639 | 0.042639 | 0.042639 | 0.0 | 3.78 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.10 Other | | 0.09384 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 461 Dangerous builds = 366 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2098183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098183 -452.80318 -452.80318 -521.43166 -128.38762 -176.58547 -1259.3219 -452.80318 0 2098200 -452.8092 -452.8092 344.82593 186.87335 275.78381 571.82063 -452.8092 0 2098300 -452.81101 -452.81101 37.767282 -40.713709 94.926591 59.088963 -452.81101 0 2098400 -452.81119 -452.81119 -4.683912 -2.26534 -2.1486693 -9.6377266 -452.81119 0 2098500 -452.81119 -452.81119 6.5931458 7.0225478 5.9960548 6.7608348 -452.81119 0 2098600 -452.8112 -452.8112 -6.3828273 -5.9059448 -5.8458296 -7.3967075 -452.8112 0 2098700 -452.8112 -452.8112 3.1787292 2.7769651 3.7398681 3.0193543 -452.8112 0 2098800 -452.81121 -452.81121 0.35890151 0.31839878 0.69885233 0.059453428 -452.81121 0 2098900 -452.81121 -452.81121 -0.012423019 -0.003432851 -0.12444453 0.090608329 -452.81121 0 2099000 -452.81121 -452.81121 -0.016039111 -0.0083076953 -0.025947758 -0.013861878 -452.81121 0 2099100 -452.81121 -452.81121 -0.0034936644 -0.004136486 0.0030446775 -0.0093891847 -452.81121 0 2099200 -452.81121 -452.81121 -0.0053614313 -0.0096643062 -0.0040642885 -0.0023556992 -452.81121 0 2099300 -452.81121 -452.81121 -0.00014390697 -0.00018528069 -0.00018563919 -6.0801036e-05 -452.81121 0 2099400 -452.81121 -452.81121 -5.9322944e-05 -6.5337686e-05 -7.0915356e-05 -4.1715791e-05 -452.81121 0 2099500 -452.81121 -452.81121 -1.4636294e-06 -1.441587e-06 -5.1259069e-07 -2.4367105e-06 -452.81121 0 2099564 -452.81121 -452.81121 -6.9396419e-08 -1.3186845e-07 -2.4537211e-07 1.690513e-07 -452.81121 0 Loop time of 2.00395 on 1 procs for 1381 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 = -452.803183683 -452.811205234 -452.811205234 Force two-norm initial, final = 1.38566 3.66938e-10 Force max component initial, final = 1.33922 2.60786e-10 Final line search alpha, max atom move = 1 2.60786e-10 Iterations, force evaluations = 1381 2779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4492 | 1.4492 | 1.4492 | 0.0 | 72.32 Neigh | 0.27219 | 0.27219 | 0.27219 | 0.0 | 13.58 Comm | 0.072285 | 0.072285 | 0.072285 | 0.0 | 3.61 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.07 Other | | 0.2085 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 345 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2099564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099564 -452.9093 -452.9093 -580.91407 -389.51606 -326.65164 -1026.5745 -452.9093 0 2099600 -452.91542 -452.91542 -62.998869 -115.24199 -18.064994 -55.689621 -452.91542 0 2099700 -452.91584 -452.91584 66.424619 84.255093 72.659834 42.35893 -452.91584 0 2099800 -452.91596 -452.91596 -3.6206105 -9.7243954 0.37943276 -1.5168688 -452.91596 0 2099900 -452.91603 -452.91603 -0.10714394 0.22076816 0.25074355 -0.79294352 -452.91603 0 2100000 -452.91603 -452.91603 0.46230552 0.89360276 0.85235571 -0.35904189 -452.91603 0 2100100 -452.91603 -452.91603 -0.032957236 -0.11733578 -0.01743899 0.035903058 -452.91603 0 2100200 -452.91603 -452.91603 -0.084497921 0.043382226 -0.017872204 -0.27900379 -452.91603 0 2100300 -452.91603 -452.91603 0.00065260766 -0.0015749125 0.0029186643 0.00061407123 -452.91603 0 2100400 -452.91603 -452.91603 -1.7117206e-05 -2.1995448e-05 -1.2395105e-05 -1.6961066e-05 -452.91603 0 Loop time of 1.22111 on 1 procs for 836 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 = -452.909301549 -452.916034646 -452.916034646 Force two-norm initial, final = 1.25426 5.28583e-08 Force max component initial, final = 1.09126 2.33707e-08 Final line search alpha, max atom move = 1 2.33707e-08 Iterations, force evaluations = 836 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76163 | 0.76163 | 0.76163 | 0.0 | 62.37 Neigh | 0.29892 | 0.29892 | 0.29892 | 0.0 | 24.48 Comm | 0.056707 | 0.056707 | 0.056707 | 0.0 | 4.64 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.07 Other | | 0.1029 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 378 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2100400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2100400 -453.01685 -453.01685 -366.87109 -103.60583 -205.53624 -791.47119 -453.01685 0 2100500 -453.02163 -453.02163 2.3353175 -3.1106777 -5.4315584 15.548189 -453.02163 0 2100600 -453.02171 -453.02171 -3.1111738 -3.709154 -1.9417391 -3.6826282 -453.02171 0 2100700 -453.02172 -453.02172 -2.4217313 -2.8372439 -2.5716933 -1.8562569 -453.02172 0 2100800 -453.02172 -453.02172 3.3831919 3.8979613 4.2783405 1.9732739 -453.02172 0 2100900 -453.02172 -453.02172 -0.11749453 0.17300801 0.14730055 -0.67279214 -453.02172 0 2101000 -453.02172 -453.02172 1.2247516 0.92287323 1.7725833 0.97879836 -453.02172 0 2101100 -453.02172 -453.02172 0.031569352 0.010852656 0.056071322 0.027784078 -453.02172 0 2101200 -453.02172 -453.02172 0.019906602 0.082433817 -0.0033549966 -0.019359013 -453.02172 0 2101300 -453.02172 -453.02172 0.0022646864 0.0023778661 0.00031981702 0.004096376 -453.02172 0 2101350 -453.02172 -453.02172 0.00013315235 0.00029989221 -0.00027312348 0.00037268831 -453.02172 0 Loop time of 0.823438 on 1 procs for 950 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 = -453.016846778 -453.021720584 -453.021720584 Force two-norm initial, final = 0.916045 6.52561e-07 Force max component initial, final = 0.841043 3.96134e-07 Final line search alpha, max atom move = 1 3.96134e-07 Iterations, force evaluations = 950 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59563 | 0.59563 | 0.59563 | 0.0 | 72.33 Neigh | 0.12379 | 0.12379 | 0.12379 | 0.0 | 15.03 Comm | 0.030947 | 0.030947 | 0.030947 | 0.0 | 3.76 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.11 Other | | 0.07204 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 320 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2101350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2101350 -453.12185 -453.12185 -469.33822 -368.56204 -366.51965 -672.93296 -453.12185 0 2101400 -453.12687 -453.12687 -35.569646 -17.370475 -64.990781 -24.347684 -453.12687 0 2101500 -453.12712 -453.12712 7.8631872 -16.130715 -20.536889 60.257166 -453.12712 0 2101600 -453.12719 -453.12719 -4.6687601 -13.832655 -14.953537 14.779912 -453.12719 0 2101700 -453.12723 -453.12723 80.714855 86.703617 96.116871 59.324077 -453.12723 0 2101800 -453.12724 -453.12724 -7.3138445 -8.2832194 -9.6342544 -4.0240597 -453.12724 0 2101900 -453.12724 -453.12724 3.5745422 2.6566035 2.4336939 5.6333292 -453.12724 0 2102000 -453.12724 -453.12724 -5.7268668 -5.3282755 -5.3484454 -6.5038795 -453.12724 0 2102100 -453.12724 -453.12724 0.40104618 0.03937358 0.16626118 0.99750378 -453.12724 0 2102164 -453.12724 -453.12724 0.0033014794 0.0015279702 0.0021573778 0.0062190902 -453.12724 0 Loop time of 1.21364 on 1 procs for 814 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 = -453.121854194 -453.127241227 -453.127241227 Force two-norm initial, final = 0.947118 1.91714e-05 Force max component initial, final = 0.714912 6.93671e-06 Final line search alpha, max atom move = 1 6.93671e-06 Iterations, force evaluations = 814 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74306 | 0.74306 | 0.74306 | 0.0 | 61.23 Neigh | 0.30754 | 0.30754 | 0.30754 | 0.0 | 25.34 Comm | 0.078289 | 0.078289 | 0.078289 | 0.0 | 6.45 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.08 Other | | 0.08365 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 538 Dangerous builds = 428 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2102164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2102164 -453.22333 -453.22333 -96.830737 2.4722792 -150.15228 -142.81221 -453.22333 0 2102200 -453.22552 -453.22552 -13.543475 -25.423613 -55.471224 40.264412 -453.22552 0 2102300 -453.2256 -453.2256 -7.4325028 -9.6591003 -10.077296 -2.5611126 -453.2256 0 2102400 -453.22561 -453.22561 1.7937586 10.337997 -4.2153734 -0.74134776 -453.22561 0 2102500 -453.22561 -453.22561 4.4065187 8.2657761 0.81425275 4.1395272 -453.22561 0 2102600 -453.22561 -453.22561 -4.0778956 -0.99366462 -6.1493104 -5.0907118 -453.22561 0 2102700 -453.22561 -453.22561 0.065430394 0.040298439 0.015056064 0.14093668 -453.22561 0 2102800 -453.22561 -453.22561 -0.10512604 -0.24557817 -0.13555552 0.065755551 -453.22561 0 2102900 -453.22561 -453.22561 -0.011099877 -0.0082481362 -0.0088272047 -0.01622429 -453.22561 0 2103000 -453.22561 -453.22561 -0.010463126 0.0057489525 -0.023657672 -0.013480658 -453.22561 0 2103100 -453.22561 -453.22561 -0.0028444091 -0.0022397084 -0.0026380305 -0.0036554883 -453.22561 0 2103124 -453.22561 -453.22561 -0.0024852513 -0.0072008742 -0.00068330699 0.00042842712 -453.22561 0 Loop time of 0.980306 on 1 procs for 960 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 = -453.223325573 -453.225614246 -453.225614246 Force two-norm initial, final = 0.303425 8.91251e-06 Force max component initial, final = 0.159469 7.64579e-06 Final line search alpha, max atom move = 1 7.64579e-06 Iterations, force evaluations = 960 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7312 | 0.7312 | 0.7312 | 0.0 | 74.59 Neigh | 0.11714 | 0.11714 | 0.11714 | 0.0 | 11.95 Comm | 0.035315 | 0.035315 | 0.035315 | 0.0 | 3.60 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.11 Other | | 0.09532 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 218 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2103124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103124 -453.30953 -453.30953 -132.66542 -81.910845 -55.458653 -260.62676 -453.30953 0 2103200 -453.3115 -453.3115 15.64974 30.048535 1.2364584 15.664228 -453.3115 0 2103300 -453.31155 -453.31155 -16.172359 -4.1291894 -3.7641088 -40.623779 -453.31155 0 2103400 -453.31156 -453.31156 6.5057767 4.6406721 1.884542 12.992116 -453.31156 0 2103500 -453.31158 -453.31158 1.193537 0.82688293 0.66963523 2.0840929 -453.31158 0 2103600 -453.31158 -453.31158 -9.0966611 -7.5168107 -7.5481178 -12.225055 -453.31158 0 2103700 -453.31158 -453.31158 -1.6600557 -2.0612925 -2.2284732 -0.69040146 -453.31158 0 2103800 -453.31158 -453.31158 1.0229673 1.2731969 1.0797697 0.71593524 -453.31158 0 2103900 -453.31159 -453.31159 0.072800849 -0.76253693 -0.34574391 1.3266834 -453.31159 0 2104000 -453.31159 -453.31159 0.29408972 0.6556955 -0.91518077 1.1417544 -453.31159 0 2104100 -453.31159 -453.31159 -0.060626377 -0.10799271 -0.041231459 -0.032654964 -453.31159 0 2104200 -453.31159 -453.31159 0.0030262595 0.0018169175 0.0028151618 0.0044466993 -453.31159 0 2104256 -453.31159 -453.31159 -0.0020448057 -0.011650883 0.0047680084 0.00074845783 -453.31159 0 Loop time of 1.68619 on 1 procs for 1132 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 = -453.309533063 -453.311589383 -453.311589383 Force two-norm initial, final = 0.350244 1.69868e-05 Force max component initial, final = 0.276767 1.23707e-05 Final line search alpha, max atom move = 1 1.23707e-05 Iterations, force evaluations = 1132 2307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2298 | 1.2298 | 1.2298 | 0.0 | 72.93 Neigh | 0.26303 | 0.26303 | 0.26303 | 0.0 | 15.60 Comm | 0.061644 | 0.061644 | 0.061644 | 0.0 | 3.66 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.08 Other | | 0.1302 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 430 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2104256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104256 -453.3698 -453.3698 -392.99753 -388.35832 15.75631 -806.39058 -453.3698 0 2104300 -453.37263 -453.37263 14.44862 25.552124 22.749267 -4.955532 -453.37263 0 2104400 -453.3729 -453.3729 82.080087 82.107103 88.104048 76.02911 -453.3729 0 2104500 -453.37292 -453.37292 8.3505911 7.4939074 18.989539 -1.4316725 -453.37292 0 2104600 -453.37293 -453.37293 -1.2898357 -3.2719358 -3.7295124 3.1319411 -453.37293 0 2104700 -453.37293 -453.37293 0.76675637 -0.59780962 -0.84494488 3.7430236 -453.37293 0 2104800 -453.37293 -453.37293 -0.26073354 -0.71053443 -0.86658066 0.79491448 -453.37293 0 2104900 -453.37293 -453.37293 -0.15058306 -0.54164611 -1.1008705 1.1907674 -453.37293 0 2105000 -453.37293 -453.37293 2.0015152 0.56101391 2.8559332 2.5875986 -453.37293 0 2105100 -453.37293 -453.37293 -0.17326529 -0.24391546 -0.010835682 -0.26504474 -453.37293 0 2105200 -453.37293 -453.37293 -0.093386483 -0.0097175096 -0.14667991 -0.12376203 -453.37293 0 2105217 -453.37293 -453.37293 0.010816909 0.012347285 0.0071438505 0.012959593 -453.37293 0 Loop time of 1.03208 on 1 procs for 961 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 = -453.369802755 -453.372933166 -453.372933166 Force two-norm initial, final = 0.96915 2.52171e-05 Force max component initial, final = 0.856265 1.37644e-05 Final line search alpha, max atom move = 1 1.37644e-05 Iterations, force evaluations = 961 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72959 | 0.72959 | 0.72959 | 0.0 | 70.69 Neigh | 0.16424 | 0.16424 | 0.16424 | 0.0 | 15.91 Comm | 0.037942 | 0.037942 | 0.037942 | 0.0 | 3.68 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.10 Other | | 0.09903 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 382 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2105217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2105217 -453.40768 -453.40768 -201.72788 -312.59167 94.263487 -386.85545 -453.40768 0 2105300 -453.40851 -453.40851 -11.708532 -14.160303 -14.641236 -6.3240569 -453.40851 0 2105400 -453.40854 -453.40854 -3.3662036 -3.3776038 -3.1574592 -3.5635479 -453.40854 0 2105500 -453.40854 -453.40854 -0.058529001 0.056627067 -0.043001978 -0.18921209 -453.40854 0 2105600 -453.40854 -453.40854 0.031502755 -0.0011080826 0.075736572 0.019879776 -453.40854 0 2105700 -453.40854 -453.40854 -0.032263655 -0.028658907 -0.040367128 -0.02776493 -453.40854 0 2105800 -453.40854 -453.40854 -0.059211283 -0.048893063 -0.05293385 -0.075806937 -453.40854 0 2105828 -453.40854 -453.40854 -0.058921899 -0.057649837 -0.070300853 -0.048815008 -453.40854 0 Loop time of 0.593886 on 1 procs for 611 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 = -453.407678886 -453.408541523 -453.408541523 Force two-norm initial, final = 0.547986 0.000139313 Force max component initial, final = 0.410703 7.46084e-05 Final line search alpha, max atom move = 1 7.46084e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42547 | 0.42547 | 0.42547 | 0.0 | 71.64 Neigh | 0.092476 | 0.092476 | 0.092476 | 0.0 | 15.57 Comm | 0.022195 | 0.022195 | 0.022195 | 0.0 | 3.74 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.11 Other | | 0.053 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 206 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2105828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2105828 -453.41964 -453.41964 -84.13443 -270.69801 165.14365 -146.84893 -453.41964 0 2105900 -453.4198 -453.4198 1.1435298 -3.5756006 -4.4512381 11.457428 -453.4198 0 2106000 -453.4198 -453.4198 -1.1785548 -1.1487846 -1.293711 -1.0931689 -453.4198 0 2106100 -453.41981 -453.41981 -0.15378598 -0.34264559 -0.63766645 0.5189541 -453.41981 0 2106200 -453.41981 -453.41981 0.026139333 0.026643653 0.024797819 0.026976527 -453.41981 0 2106300 -453.41981 -453.41981 -0.001109206 -0.00095688846 -0.0012733892 -0.0010973402 -453.41981 0 2106400 -453.41981 -453.41981 -7.1023867e-05 -7.630949e-05 -0.00011851641 -1.8245699e-05 -453.41981 0 2106433 -453.41981 -453.41981 1.1648187e-06 -8.0656392e-06 8.0222704e-06 3.5378248e-06 -453.41981 0 Loop time of 0.750285 on 1 procs for 605 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 = -453.419636383 -453.419805332 -453.419805332 Force two-norm initial, final = 0.373097 1.3788e-08 Force max component initial, final = 0.287358 8.56361e-09 Final line search alpha, max atom move = 1 8.56361e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54855 | 0.54855 | 0.54855 | 0.0 | 73.11 Neigh | 0.062486 | 0.062486 | 0.062486 | 0.0 | 8.33 Comm | 0.035481 | 0.035481 | 0.035481 | 0.0 | 4.73 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.09 Other | | 0.103 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 102 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 : 2106433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106433 -453.41016 -453.41016 35.255845 -198.00786 222.28373 81.491663 -453.41016 0 2106500 -453.41025 -453.41025 -1.1939939 -0.73962251 -1.8615116 -0.98084762 -453.41025 0 2106600 -453.41025 -453.41025 -0.20981769 -0.18540337 -0.25089073 -0.19315896 -453.41025 0 2106700 -453.41025 -453.41025 -0.0014832851 0.16171767 -0.1469882 -0.019179325 -453.41025 0 2106800 -453.41025 -453.41025 0.00085039896 0.014811398 -0.0088256029 -0.003434598 -453.41025 0 2106845 -453.41025 -453.41025 -0.00011043823 0.00017832814 -0.001295388 0.00078574517 -453.41025 0 Loop time of 0.357154 on 1 procs for 412 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 = -453.410161692 -453.410253283 -453.410253283 Force two-norm initial, final = 0.328545 1.70212e-06 Force max component initial, final = 0.235955 1.37479e-06 Final line search alpha, max atom move = 1 1.37479e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2818 | 0.2818 | 0.2818 | 0.0 | 78.90 Neigh | 0.025334 | 0.025334 | 0.025334 | 0.0 | 7.09 Comm | 0.01247 | 0.01247 | 0.01247 | 0.0 | 3.49 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.12 Other | | 0.03704 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 58 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2106845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106845 -453.38457 -453.38457 140.95971 -111.20992 259.68121 274.40785 -453.38457 0 2106900 -453.38499 -453.38499 7.6146845 23.519544 22.559702 -23.235193 -453.38499 0 2107000 -453.38501 -453.38501 -7.7071639 -1.2239659 1.2247289 -23.122255 -453.38501 0 2107100 -453.38502 -453.38502 -0.45243758 1.1902023 0.54985942 -3.0973744 -453.38502 0 2107200 -453.38502 -453.38502 0.34678272 -0.06097213 0.39402741 0.70729288 -453.38502 0 2107300 -453.38502 -453.38502 0.056818218 0.065801836 -0.067731798 0.17238462 -453.38502 0 2107354 -453.38502 -453.38502 0.036062815 0.029032051 0.027210497 0.051945897 -453.38502 0 Loop time of 0.648783 on 1 procs for 509 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 = -453.384574453 -453.385019316 -453.385019316 Force two-norm initial, final = 0.425137 8.37522e-05 Force max component initial, final = 0.29129 5.51377e-05 Final line search alpha, max atom move = 1 5.51377e-05 Iterations, force evaluations = 509 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45913 | 0.45913 | 0.45913 | 0.0 | 70.77 Neigh | 0.094663 | 0.094663 | 0.094663 | 0.0 | 14.59 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 2.90 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.09 Other | | 0.07549 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 166 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2107354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2107354 -453.40637 -453.40637 -108.08657 -45.187077 -60.93053 -218.14211 -453.40637 0 2107400 -453.40662 -453.40662 2.8119934 18.526589 23.364347 -33.454956 -453.40662 0 2107500 -453.40664 -453.40664 14.497409 8.0504149 20.039482 15.402329 -453.40664 0 2107600 -453.40664 -453.40664 1.4164682 1.2436455 1.7709781 1.2347809 -453.40664 0 2107700 -453.40664 -453.40664 0.075105681 0.065866542 0.056221882 0.10322862 -453.40664 0 2107800 -453.40664 -453.40664 0.1189468 0.19194223 0.15766864 0.0072295446 -453.40664 0 2107900 -453.40664 -453.40664 0.042534895 0.10695914 0.017775474 0.0028700686 -453.40664 0 2108000 -453.40664 -453.40664 0.00087408652 0.0026569693 -0.0026824545 0.0026477448 -453.40664 0 2108100 -453.40664 -453.40664 0.0018664756 0.0015425304 0.0018383808 0.0022185156 -453.40664 0 2108200 -453.40664 -453.40664 3.5138427e-07 -1.2186794e-05 1.0904404e-05 2.3365433e-06 -453.40664 0 2108300 -453.40664 -453.40664 -4.0192264e-08 -6.8297385e-08 -6.2291987e-08 1.0012581e-08 -453.40664 0 2108321 -453.40664 -453.40664 1.2905181e-07 1.4281573e-07 1.0059574e-07 1.4374395e-07 -453.40664 0 Loop time of 0.998289 on 1 procs for 967 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 = -453.406368048 -453.406639625 -453.406639625 Force two-norm initial, final = 0.252952 2.40874e-10 Force max component initial, final = 0.231578 1.52607e-10 Final line search alpha, max atom move = 1 1.52607e-10 Iterations, force evaluations = 967 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81357 | 0.81357 | 0.81357 | 0.0 | 81.50 Neigh | 0.065285 | 0.065285 | 0.065285 | 0.0 | 6.54 Comm | 0.030415 | 0.030415 | 0.030415 | 0.0 | 3.05 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.10 Other | | 0.08779 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 154 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2108321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2108321 -453.37301 -453.37301 220.34879 -28.804603 288.00997 401.841 -453.37301 0 2108400 -453.37385 -453.37385 16.441547 -11.183613 54.886476 5.6217778 -453.37385 0 2108500 -453.37386 -453.37386 -1.8680758 -5.0795181 -9.6610538 9.1363446 -453.37386 0 2108600 -453.37387 -453.37387 -3.0441533 -2.4718203 -3.9033464 -2.7572933 -453.37387 0 2108700 -453.37387 -453.37387 1.4311564 0.53834003 2.1312318 1.6238973 -453.37387 0 2108800 -453.37387 -453.37387 -0.025237199 -0.052313011 -0.026938796 0.0035402107 -453.37387 0 2108900 -453.37387 -453.37387 -0.0018279405 -0.01347283 -0.0032414191 0.011230428 -453.37387 0 2109000 -453.37387 -453.37387 -0.00013307679 0.00055087238 -0.0010732573 0.00012315453 -453.37387 0 2109011 -453.37387 -453.37387 0.00012386414 -0.00011880182 0.0002319426 0.00025845163 -453.37387 0 Loop time of 0.635636 on 1 procs for 690 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 = -453.373011253 -453.373871574 -453.373871574 Force two-norm initial, final = 0.537108 6.65287e-07 Force max component initial, final = 0.426569 2.74332e-07 Final line search alpha, max atom move = 1 2.74332e-07 Iterations, force evaluations = 690 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47426 | 0.47426 | 0.47426 | 0.0 | 74.61 Neigh | 0.079024 | 0.079024 | 0.079024 | 0.0 | 12.43 Comm | 0.022695 | 0.022695 | 0.022695 | 0.0 | 3.57 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.11 Other | | 0.05882 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 170 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2109011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2109011 -453.33408 -453.33408 278.56014 45.233601 285.25718 505.18963 -453.33408 0 2109100 -453.33521 -453.33521 -26.33424 -40.983515 -20.821906 -17.197298 -453.33521 0 2109200 -453.33523 -453.33523 -9.886871 -10.12304 -9.6953008 -9.8422721 -453.33523 0 2109300 -453.33524 -453.33524 0.90437016 2.8899509 0.0016925489 -0.17853294 -453.33524 0 2109400 -453.33524 -453.33524 -0.043358592 -0.03647921 -0.1029612 0.0093646316 -453.33524 0 2109442 -453.33524 -453.33524 -0.12326492 -0.047378336 -0.20484377 -0.11757264 -453.33524 0 Loop time of 0.490158 on 1 procs for 431 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.334079113 -453.335236193 -453.335236193 Force two-norm initial, final = 0.631691 0.000258225 Force max component initial, final = 0.536332 0.000217492 Final line search alpha, max atom move = 1 0.000217492 Iterations, force evaluations = 431 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3313 | 0.3313 | 0.3313 | 0.0 | 67.59 Neigh | 0.10625 | 0.10625 | 0.10625 | 0.0 | 21.68 Comm | 0.016057 | 0.016057 | 0.016057 | 0.0 | 3.28 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.09 Other | | 0.03603 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 178 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2109442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2109442 -453.29237 -453.29237 395.4643 119.89403 323.09123 743.40764 -453.29237 0 2109500 -453.29432 -453.29432 -30.659912 -94.456573 4.3331625 -1.8563261 -453.29432 0 2109600 -453.29439 -453.29439 8.0826714 11.101079 10.189203 2.9577319 -453.29439 0 2109700 -453.2944 -453.2944 0.24277993 0.084334511 -0.3088594 0.9528647 -453.2944 0 2109800 -453.2944 -453.2944 -0.45425207 -0.32966382 -1.6737203 0.6406279 -453.2944 0 2109900 -453.2944 -453.2944 1.8400477 0.75093619 2.4166346 2.3525723 -453.2944 0 2110000 -453.2944 -453.2944 -0.0009838298 0.0014400322 -0.0063278612 0.0019363396 -453.2944 0 2110100 -453.2944 -453.2944 -0.0029633035 -0.0029802167 -0.0022817236 -0.0036279704 -453.2944 0 2110200 -453.2944 -453.2944 -6.98067e-07 -5.3484658e-07 -6.7750097e-07 -8.8185344e-07 -453.2944 0 2110300 -453.2944 -453.2944 -4.7847404e-08 -3.5980133e-08 -7.0802202e-08 -3.6759877e-08 -453.2944 0 2110325 -453.2944 -453.2944 1.286157e-08 1.0717487e-08 1.5300006e-08 1.2567217e-08 -453.2944 0 Loop time of 1.01394 on 1 procs for 883 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 = -453.292366211 -453.294400827 -453.294400827 Force two-norm initial, final = 0.884163 2.86779e-11 Force max component initial, final = 0.789336 1.62481e-11 Final line search alpha, max atom move = 1 1.62481e-11 Iterations, force evaluations = 883 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73117 | 0.73117 | 0.73117 | 0.0 | 72.11 Neigh | 0.12664 | 0.12664 | 0.12664 | 0.0 | 12.49 Comm | 0.04658 | 0.04658 | 0.04658 | 0.0 | 4.59 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.10 Other | | 0.1084 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 238 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2110325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2110325 -453.25285 -453.25285 379.72122 311.60426 237.34351 590.21589 -453.25285 0 2110400 -453.25484 -453.25484 -23.152572 -15.335852 -15.671628 -38.450236 -453.25484 0 2110500 -453.25491 -453.25491 -5.4991971 -6.842853 -6.673704 -2.9810341 -453.25491 0 2110600 -453.25492 -453.25492 0.65948424 1.2427705 1.2502884 -0.51460619 -453.25492 0 2110700 -453.25493 -453.25493 -2.0789852 -2.0563563 -2.1400793 -2.0405199 -453.25493 0 2110800 -453.25493 -453.25493 0.1313904 0.1248989 0.92106602 -0.65179373 -453.25493 0 2110900 -453.25493 -453.25493 0.065561449 -0.11360967 1.2627823 -0.95248832 -453.25493 0 2111000 -453.25493 -453.25493 0.11982868 0.37218976 0.077811105 -0.09051482 -453.25493 0 2111100 -453.25493 -453.25493 0.00022822553 -0.0027286081 0.00027330786 0.0031399768 -453.25493 0 2111200 -453.25493 -453.25493 -0.0003369258 -0.00040467698 -0.00029358406 -0.00031251637 -453.25493 0 2111300 -453.25493 -453.25493 -7.6229734e-07 -1.309983e-06 8.6896052e-07 -1.8458696e-06 -453.25493 0 2111400 -453.25493 -453.25493 -6.6740517e-07 -8.5180993e-07 -2.8207118e-07 -8.6833439e-07 -453.25493 0 2111443 -453.25493 -453.25493 -2.6611058e-08 -1.0554665e-08 -5.838267e-08 -1.0895839e-08 -453.25493 0 Loop time of 1.19948 on 1 procs for 1118 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 = -453.252853659 -453.254930667 -453.254930667 Force two-norm initial, final = 0.765227 6.96434e-11 Force max component initial, final = 0.62677 6.20222e-11 Final line search alpha, max atom move = 1 6.20222e-11 Iterations, force evaluations = 1118 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86557 | 0.86557 | 0.86557 | 0.0 | 72.16 Neigh | 0.16699 | 0.16699 | 0.16699 | 0.0 | 13.92 Comm | 0.040296 | 0.040296 | 0.040296 | 0.0 | 3.36 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.10 Other | | 0.1252 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 374 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2111443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2111443 -453.22854 -453.22854 478.51948 842.50235 159.9147 433.14137 -453.22854 0 2111500 -453.23022 -453.23022 27.645337 18.731461 58.854891 5.3496581 -453.23022 0 2111600 -453.2303 -453.2303 -0.065229708 2.9549767 5.3491748 -8.4998406 -453.2303 0 2111700 -453.23031 -453.23031 0.34647993 1.1141029 0.16868417 -0.24334731 -453.23031 0 2111800 -453.23032 -453.23032 0.97093401 -4.1961319 3.1275953 3.9813386 -453.23032 0 2111900 -453.23032 -453.23032 -0.061761011 0.053674579 0.21815886 -0.45711647 -453.23032 0 2112000 -453.23032 -453.23032 2.1601489 1.5871369 2.914242 1.9790677 -453.23032 0 2112100 -453.23032 -453.23032 0.31921683 0.80551175 0.31504173 -0.16290297 -453.23032 0 2112200 -453.23032 -453.23032 0.0015695669 0.0048757229 -0.0025251662 0.0023581439 -453.23032 0 2112300 -453.23032 -453.23032 0.0059974571 0.003918683 0.0071113814 0.006962307 -453.23032 0 2112393 -453.23032 -453.23032 -1.4352581e-05 7.4546317e-05 -6.4806011e-05 -5.2798047e-05 -453.23032 0 Loop time of 1.12894 on 1 procs for 950 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 = -453.228543202 -453.230318504 -453.230318504 Force two-norm initial, final = 1.0298 1.89173e-07 Force max component initial, final = 0.894878 7.91628e-08 Final line search alpha, max atom move = 1 7.91628e-08 Iterations, force evaluations = 950 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89328 | 0.89328 | 0.89328 | 0.0 | 79.13 Neigh | 0.10758 | 0.10758 | 0.10758 | 0.0 | 9.53 Comm | 0.031309 | 0.031309 | 0.031309 | 0.0 | 2.77 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.09 Other | | 0.0956 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 218 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2112393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2112393 -453.21529 -453.21529 140.57007 118.93474 61.696189 241.07927 -453.21529 0 2112400 -453.21545 -453.21545 -128.40374 -95.546015 -243.61151 -46.053688 -453.21545 0 2112500 -453.21552 -453.21552 2.5810514 3.9766579 3.9808661 -0.21436965 -453.21552 0 2112600 -453.21553 -453.21553 -4.96263 -6.0374093 -6.11407 -2.7364108 -453.21553 0 2112700 -453.21554 -453.21554 0.036786958 -0.63708677 -0.6571992 1.4046468 -453.21554 0 2112800 -453.21554 -453.21554 -0.79622462 -1.2071108 0.90547805 -2.0870412 -453.21554 0 2112900 -453.21554 -453.21554 0.47981618 0.23499076 0.49363639 0.71082138 -453.21554 0 2113000 -453.21554 -453.21554 -0.014436725 -0.011295849 -0.042042474 0.010028148 -453.21554 0 2113100 -453.21554 -453.21554 7.8551817e-05 0.001399903 0.0022064999 -0.0033707475 -453.21554 0 2113200 -453.21554 -453.21554 -7.5982013e-06 -1.1592612e-05 -8.1699724e-06 -3.0320197e-06 -453.21554 0 2113263 -453.21554 -453.21554 3.4684015e-07 7.6533897e-07 7.2553165e-07 -4.5035017e-07 -453.21554 0 Loop time of 0.911861 on 1 procs for 870 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 = -453.215291929 -453.215538035 -453.215538035 Force two-norm initial, final = 0.301159 1.99586e-09 Force max component initial, final = 0.256145 8.13084e-10 Final line search alpha, max atom move = 1 8.13084e-10 Iterations, force evaluations = 870 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70817 | 0.70817 | 0.70817 | 0.0 | 77.66 Neigh | 0.096576 | 0.096576 | 0.096576 | 0.0 | 10.59 Comm | 0.028444 | 0.028444 | 0.028444 | 0.0 | 3.12 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.10 Other | | 0.07753 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 190 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2113263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2113263 -453.19584 -453.19584 83.720547 -29.439213 29.405003 251.19585 -453.19584 0 2113300 -453.19641 -453.19641 21.582876 20.800353 20.764308 23.183967 -453.19641 0 2113400 -453.19652 -453.19652 -10.86706 -14.556986 -13.660179 -4.3840161 -453.19652 0 2113500 -453.19654 -453.19654 -4.3553836 2.0823374 6.9605131 -22.109001 -453.19654 0 2113600 -453.19655 -453.19655 -1.2257971 -4.4632896 -2.4651234 3.2510216 -453.19655 0 2113700 -453.19655 -453.19655 -1.3200479 0.29137601 -0.029521445 -4.2219984 -453.19655 0 2113800 -453.19655 -453.19655 1.1837603 0.97570256 1.0140759 1.5615023 -453.19655 0 2113900 -453.19656 -453.19656 -2.0264772 -3.1292126 -2.7615888 -0.18862998 -453.19656 0 2114000 -453.19656 -453.19656 -0.50968896 -0.095835875 -0.15823932 -1.2749917 -453.19656 0 2114100 -453.19656 -453.19656 0.072827507 0.039080718 0.11310943 0.066292373 -453.19656 0 2114200 -453.19656 -453.19656 0.0043416469 -0.0038499866 -0.004296247 0.021171174 -453.19656 0 2114252 -453.19656 -453.19656 -0.0011920675 -0.0011022198 -0.00076862875 -0.001705354 -453.19656 0 Loop time of 1.18023 on 1 procs for 989 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.19584282 -453.196558433 -453.196558433 Force two-norm initial, final = 0.276733 2.59625e-06 Force max component initial, final = 0.266896 1.81177e-06 Final line search alpha, max atom move = 1 1.81177e-06 Iterations, force evaluations = 989 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84523 | 0.84523 | 0.84523 | 0.0 | 71.62 Neigh | 0.18205 | 0.18205 | 0.18205 | 0.0 | 15.43 Comm | 0.038396 | 0.038396 | 0.038396 | 0.0 | 3.25 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.09 Other | | 0.1133 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 392 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2114252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2114252 -453.17217 -453.17217 -116.8197 -157.97038 -116.35703 -76.131678 -453.17217 0 2114300 -453.17226 -453.17226 14.531892 12.784306 13.527615 17.283754 -453.17226 0 2114400 -453.17227 -453.17227 -10.299505 -4.5172461 -14.356587 -12.024681 -453.17227 0 2114500 -453.17227 -453.17227 0.78422924 -0.20416262 -0.83738843 3.3942387 -453.17227 0 2114600 -453.17227 -453.17227 2.2531656 2.1613352 2.9822444 1.6159172 -453.17227 0 2114700 -453.17227 -453.17227 -0.10303696 -0.11088018 -0.16417053 -0.034060179 -453.17227 0 2114800 -453.17227 -453.17227 -0.065274985 0.0049101291 -0.083771034 -0.11696405 -453.17227 0 2114900 -453.17227 -453.17227 -0.008578961 0.004071174 -0.018360031 -0.011448026 -453.17227 0 2115000 -453.17227 -453.17227 -0.010081748 -0.013707057 -0.021054728 0.0045165419 -453.17227 0 2115007 -453.17227 -453.17227 -0.0016121971 0.0045031494 9.6054415e-05 -0.0094357951 -453.17227 0 Loop time of 0.653859 on 1 procs for 755 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 = -453.172170465 -453.17227281 -453.17227281 Force two-norm initial, final = 0.226206 1.14167e-05 Force max component initial, final = 0.167848 1.00251e-05 Final line search alpha, max atom move = 1 1.00251e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5185 | 0.5185 | 0.5185 | 0.0 | 79.30 Neigh | 0.049045 | 0.049045 | 0.049045 | 0.0 | 7.50 Comm | 0.022433 | 0.022433 | 0.022433 | 0.0 | 3.43 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.12 Other | | 0.06294 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2115007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2115007 -453.15655 -453.15655 -564.49161 -924.02542 -284.37217 -485.07723 -453.15655 0 2115100 -453.15851 -453.15851 -52.550715 -61.027307 -43.05207 -53.572768 -453.15851 0 2115200 -453.1586 -453.1586 -4.7582617 11.026292 -3.7385423 -21.562534 -453.1586 0 2115300 -453.1586 -453.1586 0.029907668 -0.80432553 -1.0532471 1.9472956 -453.1586 0 2115400 -453.1586 -453.1586 -6.1846055 -4.9726694 -6.0615231 -7.5196239 -453.1586 0 2115500 -453.15861 -453.15861 -3.9809694 -3.6568197 -3.9962283 -4.2898603 -453.15861 0 2115600 -453.15861 -453.15861 0.39947965 0.94074368 -0.064909862 0.32260514 -453.15861 0 2115700 -453.15861 -453.15861 0.068219498 0.1070591 0.085806169 0.011793223 -453.15861 0 2115800 -453.15861 -453.15861 0.00012566088 -0.0011143297 0.0018772241 -0.00038591179 -453.15861 0 2115900 -453.15861 -453.15861 1.0373847e-05 1.2781736e-05 1.3644349e-05 4.6954552e-06 -453.15861 0 2116000 -453.15861 -453.15861 2.3421165e-06 6.2887706e-06 1.847337e-06 -1.1097582e-06 -453.15861 0 2116100 -453.15861 -453.15861 -1.7784022e-08 1.6176566e-07 1.5190319e-08 -2.3030805e-07 -453.15861 0 2116200 -453.15861 -453.15861 -3.4042851e-09 -5.5817096e-09 1.9851018e-09 -6.6162474e-09 -453.15861 0 2116208 -453.15861 -453.15861 1.7036937e-09 -8.9651535e-10 -3.7626003e-09 9.7701968e-09 -453.15861 0 Loop time of 1.24853 on 1 procs for 1201 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 = -453.15654879 -453.158609316 -453.158609316 Force two-norm initial, final = 1.15715 1.19589e-11 Force max component initial, final = 0.981732 1.03784e-11 Final line search alpha, max atom move = 1 1.03784e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97897 | 0.97897 | 0.97897 | 0.0 | 78.41 Neigh | 0.12567 | 0.12567 | 0.12567 | 0.0 | 10.07 Comm | 0.039253 | 0.039253 | 0.039253 | 0.0 | 3.14 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.11 Other | | 0.1031 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 288 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2116208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2116208 -453.15942 -453.15942 -332.77994 -425.22055 -256.65671 -316.46255 -453.15942 0 2116300 -453.16028 -453.16028 -5.6085818 2.4842779 4.3984036 -23.708427 -453.16028 0 2116400 -453.1603 -453.1603 -1.0236743 -0.47895077 2.3458068 -4.9378789 -453.1603 0 2116500 -453.1603 -453.1603 0.84593162 2.551398 -0.47804261 0.46443948 -453.1603 0 2116600 -453.1603 -453.1603 0.28543688 0.4666858 0.28952584 0.10009901 -453.1603 0 2116700 -453.1603 -453.1603 -0.055769674 -0.19677741 0.055873033 -0.026404646 -453.1603 0 2116800 -453.1603 -453.1603 0.010084513 0.0085658808 0.01346218 0.0082254793 -453.1603 0 2116900 -453.1603 -453.1603 0.0056711757 0.0082247098 0.0034715597 0.0053172575 -453.1603 0 2117000 -453.1603 -453.1603 1.7285464e-06 -7.7808328e-05 -6.1492687e-05 0.00014448665 -453.1603 0 2117029 -453.1603 -453.1603 -4.0765366e-06 -2.8892488e-06 -1.2061081e-06 -8.134253e-06 -453.1603 0 Loop time of 0.8698 on 1 procs for 821 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 = -453.1594153 -453.160304519 -453.160304519 Force two-norm initial, final = 0.635377 1.0072e-08 Force max component initial, final = 0.451616 8.63833e-09 Final line search alpha, max atom move = 1 8.63833e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64395 | 0.64395 | 0.64395 | 0.0 | 74.03 Neigh | 0.12779 | 0.12779 | 0.12779 | 0.0 | 14.69 Comm | 0.026939 | 0.026939 | 0.026939 | 0.0 | 3.10 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.10 Other | | 0.07008 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 196 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2117029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2117029 -453.16353 -453.16353 -230.98106 -172.73028 -265.83552 -254.37736 -453.16353 0 2117100 -453.16417 -453.16417 12.085469 -4.8271642 12.103793 28.979778 -453.16417 0 2117200 -453.16417 -453.16417 -0.22929447 -0.30704129 -0.39635147 0.015509357 -453.16417 0 2117300 -453.16418 -453.16418 0.69106204 0.52900921 0.8975858 0.64659112 -453.16418 0 2117400 -453.16418 -453.16418 -0.032798116 -0.033044464 -0.055774553 -0.0095753304 -453.16418 0 2117500 -453.16418 -453.16418 -0.012639015 0.02103112 0.073576808 -0.13252497 -453.16418 0 2117600 -453.16418 -453.16418 3.9761783e-05 -0.00018964643 -0.00024461942 0.0005535512 -453.16418 0 2117700 -453.16418 -453.16418 -2.4668084e-05 1.0012412e-05 -4.154837e-05 -4.2468293e-05 -453.16418 0 2117800 -453.16418 -453.16418 -5.4607596e-07 -6.0558263e-07 -5.4777532e-07 -4.8486994e-07 -453.16418 0 2117900 -453.16418 -453.16418 3.92769e-08 -5.3102314e-08 4.9810386e-08 1.2112263e-07 -453.16418 0 2117975 -453.16418 -453.16418 3.8172384e-09 1.4044506e-10 8.041604e-09 3.269666e-09 -453.16418 0 Loop time of 1.00727 on 1 procs for 946 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 = -453.163532508 -453.164176664 -453.164176664 Force two-norm initial, final = 0.443716 9.48793e-12 Force max component initial, final = 0.282285 8.53869e-12 Final line search alpha, max atom move = 1 8.53869e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76704 | 0.76704 | 0.76704 | 0.0 | 76.15 Neigh | 0.058867 | 0.058867 | 0.058867 | 0.0 | 5.84 Comm | 0.056357 | 0.056357 | 0.056357 | 0.0 | 5.59 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.10 Other | | 0.1239 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2117975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2117975 -453.1656 -453.1656 -53.119251 -96.770643 -168.16165 105.57454 -453.1656 0 2118000 -453.16598 -453.16598 -10.119813 -18.217135 -18.882158 6.7398526 -453.16598 0 2118100 -453.16603 -453.16603 2.567393 -6.4586365 -6.2040549 20.36487 -453.16603 0 2118200 -453.16603 -453.16603 35.951264 34.7146 32.930584 40.208607 -453.16603 0 2118300 -453.16604 -453.16604 -4.2232834 -4.1336171 -5.5069505 -3.0292827 -453.16604 0 2118400 -453.16604 -453.16604 -21.500381 -11.789096 -13.479246 -39.232801 -453.16604 0 2118500 -453.16604 -453.16604 -2.5732655 -5.1372626 -1.9102345 -0.67229923 -453.16604 0 2118600 -453.16604 -453.16604 -0.0020165335 0.14327856 0.26191955 -0.41124772 -453.16604 0 2118700 -453.16604 -453.16604 0.4272758 0.60509238 0.30415237 0.37258266 -453.16604 0 2118800 -453.16604 -453.16604 -0.17591102 -0.2158599 -0.10081293 -0.21106022 -453.16604 0 2118900 -453.16604 -453.16604 -0.021608574 -0.004662996 -0.04860859 -0.011554136 -453.16604 0 2119000 -453.16604 -453.16604 -0.0022843123 -0.0039408139 -0.0013307859 -0.0015813372 -453.16604 0 2119058 -453.16604 -453.16604 0.006286455 0.0085740661 0.0045150403 0.0057702585 -453.16604 0 Loop time of 0.996727 on 1 procs for 1083 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 = -453.165601062 -453.166044264 -453.166044264 Force two-norm initial, final = 0.250033 1.32275e-05 Force max component initial, final = 0.178548 9.10348e-06 Final line search alpha, max atom move = 1 9.10348e-06 Iterations, force evaluations = 1083 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75269 | 0.75269 | 0.75269 | 0.0 | 75.52 Neigh | 0.11308 | 0.11308 | 0.11308 | 0.0 | 11.35 Comm | 0.035838 | 0.035838 | 0.035838 | 0.0 | 3.60 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.11 Other | | 0.09375 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 254 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2119058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2119058 -453.16337 -453.16337 150.59573 130.46822 -191.07272 512.3917 -453.16337 0 2119100 -453.16389 -453.16389 -103.04549 -20.153099 -2.4358358 -286.54754 -453.16389 0 2119200 -453.16397 -453.16397 0.69923991 -4.401632 -2.1173104 8.6166622 -453.16397 0 2119300 -453.16397 -453.16397 -3.4073918 -3.7459713 -4.1443124 -2.3318916 -453.16397 0 2119400 -453.16398 -453.16398 2.0627017 2.8291146 3.1656454 0.19334515 -453.16398 0 2119500 -453.16398 -453.16398 2.307783 -4.081794 6.1098653 4.8952779 -453.16398 0 2119600 -453.16398 -453.16398 -1.0000354 -0.50179081 -1.2141544 -1.2841609 -453.16398 0 2119700 -453.16398 -453.16398 -0.034998501 -0.033435934 -0.032746236 -0.038813334 -453.16398 0 2119765 -453.16398 -453.16398 -0.00077364446 -0.03138093 0.030292652 -0.0012326547 -453.16398 0 Loop time of 0.688271 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.163367979 -453.163978486 -453.163978486 Force two-norm initial, final = 0.601215 4.66674e-05 Force max component initial, final = 0.544015 3.33175e-05 Final line search alpha, max atom move = 1 3.33175e-05 Iterations, force evaluations = 707 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49082 | 0.49082 | 0.49082 | 0.0 | 71.31 Neigh | 0.10901 | 0.10901 | 0.10901 | 0.0 | 15.84 Comm | 0.026333 | 0.026333 | 0.026333 | 0.0 | 3.83 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.11 Other | | 0.06123 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 260 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2119765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2119765 -453.1572 -453.1572 75.722953 111.44662 -173.45059 289.17283 -453.1572 0 2119800 -453.15812 -453.15812 -28.142797 -25.035427 -22.493965 -36.898999 -453.15812 0 2119900 -453.15839 -453.15839 -22.587703 -33.905907 -32.734912 -1.1222922 -453.15839 0 2120000 -453.15848 -453.15848 16.442182 11.17424 11.731501 26.420805 -453.15848 0 2120100 -453.1585 -453.1585 -14.173176 6.1578471 4.2673996 -52.944774 -453.1585 0 2120200 -453.15851 -453.15851 0.1381818 2.0243251 1.8164118 -3.4261915 -453.15851 0 2120300 -453.15853 -453.15853 -7.6343631 12.604733 10.205576 -45.713399 -453.15853 0 2120400 -453.15859 -453.15859 0.22032991 -0.91149411 -0.8179373 2.3904211 -453.15859 0 2120500 -453.15859 -453.15859 -0.25280864 -0.20013435 -0.43563099 -0.12266059 -453.15859 0 2120600 -453.15859 -453.15859 -0.00064735829 0.084612167 0.022563041 -0.10911728 -453.15859 0 2120700 -453.15859 -453.15859 0.36305376 0.93193529 -0.49863109 0.6558571 -453.15859 0 2120800 -453.15859 -453.15859 -0.13061902 -0.394699 0.058130563 -0.055288619 -453.15859 0 2120900 -453.15859 -453.15859 -0.0087616529 -0.0011670601 -0.0090844849 -0.016033414 -453.15859 0 2121000 -453.15859 -453.15859 -0.010150563 -0.0030448747 -0.015738193 -0.011668623 -453.15859 0 2121100 -453.15859 -453.15859 -0.00013611507 1.1046397e-05 -0.00041502258 -4.3690409e-06 -453.15859 0 2121200 -453.15859 -453.15859 -6.5308637e-06 1.9616429e-05 -2.9631982e-05 -9.5770373e-06 -453.15859 0 2121300 -453.15859 -453.15859 -2.5904081e-07 -2.4140307e-07 -2.1193618e-07 -3.2378319e-07 -453.15859 0 2121400 -453.15859 -453.15859 -7.6398594e-08 -7.7547571e-08 -1.1485724e-07 -3.679097e-08 -453.15859 0 2121500 -453.15859 -453.15859 5.1494414e-09 -2.2550549e-09 9.9239378e-09 7.7794413e-09 -453.15859 0 2121526 -453.15859 -453.15859 -3.3936127e-08 -3.6453761e-08 -3.8977984e-08 -2.6376637e-08 -453.15859 0 Loop time of 2.28495 on 1 procs for 1761 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 = -453.157200078 -453.158590554 -453.158590554 Force two-norm initial, final = 0.3903 6.37081e-11 Force max component initial, final = 0.307033 4.13866e-11 Final line search alpha, max atom move = 1 4.13866e-11 Iterations, force evaluations = 1761 3534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 63.95 Neigh | 0.52915 | 0.52915 | 0.52915 | 0.0 | 23.16 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 5.42 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.02 Modify | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.08 Other | | 0.1685 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 724 Dangerous builds = 612 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2121526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2121526 -453.15975 -453.15975 15.660416 178.7326 -177.80259 46.051243 -453.15975 0 2121600 -453.16085 -453.16085 3.6215405 -46.43927 -37.883105 95.186996 -453.16085 0 2121700 -453.16106 -453.16106 25.923999 43.602738 41.153507 -6.9842474 -453.16106 0 2121800 -453.16122 -453.16122 14.876778 23.944289 17.583822 3.1022241 -453.16122 0 2121900 -453.16123 -453.16123 3.3935522 3.8353354 7.0960639 -0.75074277 -453.16123 0 2122000 -453.16124 -453.16124 -7.3555022 -4.3659705 -4.9318269 -12.768709 -453.16124 0 2122100 -453.16124 -453.16124 -0.82135128 -0.19239756 -0.26177656 -2.0098797 -453.16124 0 2122200 -453.16125 -453.16125 -6.1885454 -4.3907182 -4.731101 -9.4438171 -453.16125 0 2122300 -453.16125 -453.16125 7.6963502 9.4518778 10.013847 3.6233254 -453.16125 0 2122400 -453.16125 -453.16125 -0.18470134 -0.15510591 -0.3278183 -0.071179819 -453.16125 0 2122500 -453.16125 -453.16125 -0.0082723251 -0.0086631509 0.0064933459 -0.02264717 -453.16125 0 2122600 -453.16125 -453.16125 -0.012226357 0.012650856 -0.049302403 -2.7524645e-05 -453.16125 0 2122700 -453.16125 -453.16125 0.00011727645 -0.00052831235 0.0014792548 -0.0005991131 -453.16125 0 2122800 -453.16125 -453.16125 -9.9518669e-06 -5.2052196e-05 -1.2484074e-05 3.4680669e-05 -453.16125 0 2122900 -453.16125 -453.16125 -2.6939754e-06 -6.9320067e-06 -2.8236407e-06 1.6737212e-06 -453.16125 0 2123000 -453.16125 -453.16125 -6.9118159e-09 -4.8307778e-07 4.8513514e-07 -2.2792804e-08 -453.16125 0 2123068 -453.16125 -453.16125 2.5299094e-08 5.4645206e-08 4.2187958e-10 2.0830196e-08 -453.16125 0 Loop time of 1.48965 on 1 procs for 1542 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 = -453.15974505 -453.16124962 -453.16124962 Force two-norm initial, final = 0.274347 6.51747e-11 Force max component initial, final = 0.189751 5.8018e-11 Final line search alpha, max atom move = 1 5.8018e-11 Iterations, force evaluations = 1542 3092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0858 | 1.0858 | 1.0858 | 0.0 | 72.89 Neigh | 0.22703 | 0.22703 | 0.22703 | 0.0 | 15.24 Comm | 0.052822 | 0.052822 | 0.052822 | 0.0 | 3.55 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.001529 | 0.001529 | 0.001529 | 0.0 | 0.10 Other | | 0.1222 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 576 Dangerous builds = 467 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2123068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2123068 -453.16518 -453.16518 -256.13782 115.92572 -238.15062 -646.18855 -453.16518 0 2123100 -453.16603 -453.16603 79.476252 64.881127 245.46358 -71.915947 -453.16603 0 2123200 -453.16647 -453.16647 -5.7351619 -1.542788 2.6113972 -18.274095 -453.16647 0 2123300 -453.16654 -453.16654 -2.5858059 -0.26356255 1.4497085 -8.9435637 -453.16654 0 2123400 -453.16656 -453.16656 0.90360891 -0.31292551 -0.85955656 3.8833088 -453.16656 0 2123500 -453.16657 -453.16657 -1.5622756 -1.3265169 -3.4675928 0.107283 -453.16657 0 2123600 -453.16657 -453.16657 -0.41283993 5.1121835 -4.7467977 -1.6039056 -453.16657 0 2123700 -453.16657 -453.16657 -0.7716469 2.8342505 -1.3605258 -3.7886654 -453.16657 0 2123800 -453.16657 -453.16657 0.12776735 -0.29814455 0.74113737 -0.059690765 -453.16657 0 2123900 -453.16657 -453.16657 0.28515465 0.55201098 0.024171049 0.27928193 -453.16657 0 2124000 -453.16657 -453.16657 0.021182817 0.018183433 0.016536774 0.028828244 -453.16657 0 2124100 -453.16657 -453.16657 0.01510982 0.011100633 0.020359141 0.013869686 -453.16657 0 2124200 -453.16657 -453.16657 0.00019139511 6.3379256e-05 0.0003381339 0.00017267219 -453.16657 0 2124300 -453.16657 -453.16657 6.1724682e-07 3.5461156e-07 8.6939868e-07 6.2773021e-07 -453.16657 0 2124400 -453.16657 -453.16657 1.3323252e-08 -3.1162569e-08 3.1300626e-08 3.9831697e-08 -453.16657 0 2124452 -453.16657 -453.16657 1.5870616e-08 1.9373314e-08 -1.7813519e-08 4.6052054e-08 -453.16657 0 Loop time of 1.34499 on 1 procs for 1384 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.165176684 -453.166574672 -453.166574672 Force two-norm initial, final = 0.744749 9.04853e-11 Force max component initial, final = 0.686137 4.89172e-11 Final line search alpha, max atom move = 1 4.89172e-11 Iterations, force evaluations = 1384 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98385 | 0.98385 | 0.98385 | 0.0 | 73.15 Neigh | 0.20206 | 0.20206 | 0.20206 | 0.0 | 15.02 Comm | 0.046524 | 0.046524 | 0.046524 | 0.0 | 3.46 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.02 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.10 Other | | 0.1109 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 452 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2124452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2124452 -453.15987 -453.15987 341.11387 462.75412 -19.800824 580.38832 -453.15987 0 2124500 -453.16134 -453.16134 -43.365396 -58.552718 -60.629738 -10.913733 -453.16134 0 2124600 -453.16142 -453.16142 -3.5541313 -0.79594834 -27.374107 17.507662 -453.16142 0 2124700 -453.16144 -453.16144 2.9816466 3.9929731 4.1879785 0.76398808 -453.16144 0 2124800 -453.16145 -453.16145 -3.5443598 -10.752988 -5.7297321 5.8496403 -453.16145 0 2124900 -453.16145 -453.16145 -4.6089779 -5.1055782 -1.7866456 -6.9347098 -453.16145 0 2125000 -453.16145 -453.16145 -1.6463479 -4.7467727 -1.0271637 0.83489256 -453.16145 0 2125100 -453.16145 -453.16145 -0.9586007 -0.4027829 -1.2172819 -1.2557373 -453.16145 0 2125200 -453.16145 -453.16145 -0.17680571 -0.12063628 -0.35245238 -0.057328479 -453.16145 0 2125300 -453.16145 -453.16145 0.08649572 0.068832371 0.0094653599 0.18118943 -453.16145 0 2125400 -453.16145 -453.16145 0.013673106 0.016532741 -0.00036931088 0.024855888 -453.16145 0 2125500 -453.16145 -453.16145 0.021172579 0.03491198 0.0061520563 0.022453702 -453.16145 0 2125600 -453.16145 -453.16145 0.014595381 -0.0054349898 0.020357817 0.028863317 -453.16145 0 2125700 -453.16145 -453.16145 0.00081393387 0.00041042291 0.0016952864 0.00033609235 -453.16145 0 2125800 -453.16145 -453.16145 0.0054221644 0.0092825426 0.0035324777 0.003451473 -453.16145 0 2125900 -453.16145 -453.16145 0.00021487088 0.00033434082 8.836667e-05 0.00022190515 -453.16145 0 2126000 -453.16145 -453.16145 1.0880319e-07 -9.8013218e-06 3.3460092e-06 6.7817222e-06 -453.16145 0 2126100 -453.16145 -453.16145 9.9722083e-09 3.9195121e-08 -1.2739141e-08 3.4606457e-09 -453.16145 0 2126200 -453.16145 -453.16145 9.5395473e-09 1.2217898e-08 2.0658277e-08 -4.2575336e-09 -453.16145 0 2126215 -453.16145 -453.16145 -1.7177032e-08 -9.28167e-09 -1.432277e-08 -2.7926656e-08 -453.16145 0 Loop time of 1.58365 on 1 procs for 1763 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.159873257 -453.161452133 -453.161452133 Force two-norm initial, final = 0.799645 3.50617e-11 Force max component initial, final = 0.616133 2.96462e-11 Final line search alpha, max atom move = 1 2.96462e-11 Iterations, force evaluations = 1763 3542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.209 | 1.209 | 1.209 | 0.0 | 76.34 Neigh | 0.14393 | 0.14393 | 0.14393 | 0.0 | 9.09 Comm | 0.077809 | 0.077809 | 0.077809 | 0.0 | 4.91 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.02 Modify | 0.0016835 | 0.0016835 | 0.0016835 | 0.0 | 0.11 Other | | 0.1509 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 326 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2126215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2126215 -453.13317 -453.13317 84.11411 331.6145 -96.932452 17.660282 -453.13317 0 2126300 -453.13403 -453.13403 5.9187028 12.164826 2.6177324 2.9735497 -453.13403 0 2126400 -453.13404 -453.13404 -6.0437963 -5.2711696 -5.3244095 -7.5358097 -453.13404 0 2126500 -453.13404 -453.13404 3.0350098 3.6022143 2.2298383 3.2729769 -453.13404 0 2126600 -453.13404 -453.13404 0.55597279 -0.60893709 1.8396504 0.43720503 -453.13404 0 2126700 -453.13404 -453.13404 -0.42322666 -0.70297361 -0.66881926 0.10211289 -453.13404 0 2126800 -453.13404 -453.13404 0.033783688 -0.012384603 0.16591089 -0.052175223 -453.13404 0 2126900 -453.13404 -453.13404 0.0026221946 -0.063855207 -0.030117224 0.10183902 -453.13404 0 2127000 -453.13404 -453.13404 -0.022068642 -0.013918235 -0.0528835 0.00059580826 -453.13404 0 2127100 -453.13404 -453.13404 -0.021548164 0.0022398949 -0.055148572 -0.011735814 -453.13404 0 2127146 -453.13404 -453.13404 -0.0048040431 -0.0074436608 -0.0044863207 -0.0024821477 -453.13404 0 Loop time of 0.767438 on 1 procs for 931 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 = -453.13316905 -453.134042692 -453.134042692 Force two-norm initial, final = 0.390297 1.29736e-05 Force max component initial, final = 0.352077 7.9014e-06 Final line search alpha, max atom move = 1 7.9014e-06 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61436 | 0.61436 | 0.61436 | 0.0 | 80.05 Neigh | 0.052386 | 0.052386 | 0.052386 | 0.0 | 6.83 Comm | 0.02589 | 0.02589 | 0.02589 | 0.0 | 3.37 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.12 Other | | 0.07373 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 130 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 : 2127146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2127146 -453.0808 -453.0808 369.13266 333.79711 116.73654 656.86434 -453.0808 0 2127200 -453.08382 -453.08382 3.7958431 -0.65223554 -3.8591457 15.89891 -453.08382 0 2127300 -453.08405 -453.08405 -6.2995294 0.50650962 3.9321251 -23.337223 -453.08405 0 2127400 -453.08407 -453.08407 -5.7387989 -7.6097393 -8.20733 -1.3993275 -453.08407 0 2127500 -453.08407 -453.08407 0.15797253 -0.19812518 -0.33821896 1.0102617 -453.08407 0 2127600 -453.08407 -453.08407 1.2922896 0.68613508 -0.87283722 4.063571 -453.08407 0 2127700 -453.08407 -453.08407 -1.9223593 0.079901258 -4.4135521 -1.4334272 -453.08407 0 2127800 -453.08407 -453.08407 -2.9915006 -0.45715542 -4.6196755 -3.8976711 -453.08407 0 2127900 -453.08407 -453.08407 2.0225543 0.071443338 3.1633833 2.8328362 -453.08407 0 2128000 -453.08408 -453.08408 2.6162315 3.1147002 3.1940008 1.5399935 -453.08408 0 2128100 -453.08408 -453.08408 -3.6413907 -5.6818981 0.39237994 -5.634654 -453.08408 0 2128200 -453.08408 -453.08408 -5.3064524e-06 -0.0026672474 -0.0045821621 0.0072334902 -453.08408 0 2128217 -453.08408 -453.08408 -0.064305339 -0.013367964 -0.049926928 -0.12962112 -453.08408 0 Loop time of 0.968201 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.080797781 -453.084075921 -453.084075921 Force two-norm initial, final = 0.821536 0.000151255 Force max component initial, final = 0.69743 0.000137604 Final line search alpha, max atom move = 1 0.000137604 Iterations, force evaluations = 1071 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72606 | 0.72606 | 0.72606 | 0.0 | 74.99 Neigh | 0.11867 | 0.11867 | 0.11867 | 0.0 | 12.26 Comm | 0.034532 | 0.034532 | 0.034532 | 0.0 | 3.57 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.12 Other | | 0.08762 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 290 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2128217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128217 -453.01124 -453.01124 449.23823 299.01038 194.90153 853.80277 -453.01124 0 2128300 -453.01682 -453.01682 81.186454 65.146202 2.1852243 176.22794 -453.01682 0 2128400 -453.01707 -453.01707 -25.905141 37.127383 73.516151 -188.35896 -453.01707 0 2128500 -453.01712 -453.01712 15.271986 34.472162 12.451975 -1.1081784 -453.01712 0 2128600 -453.01714 -453.01714 -0.40649314 0.039557895 0.047353839 -1.3063912 -453.01714 0 2128700 -453.01714 -453.01714 3.4699092 3.9240898 4.0233323 2.4623054 -453.01714 0 2128800 -453.01714 -453.01714 -1.2413725 -2.1644431 -2.2283988 0.66872449 -453.01714 0 2128900 -453.01714 -453.01714 2.8412643 4.634826 0.80462573 3.0843412 -453.01714 0 2129000 -453.01714 -453.01714 0.65070076 0.064445812 0.042800714 1.8448557 -453.01714 0 2129100 -453.01714 -453.01714 -0.07392397 0.44597256 -0.51273629 -0.15500818 -453.01714 0 2129136 -453.01715 -453.01715 0.010697727 0.0084738537 0.012947679 0.010671647 -453.01715 0 Loop time of 0.839707 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.011242019 -453.017145028 -453.017145028 Force two-norm initial, final = 1.01721 2.34313e-05 Force max component initial, final = 0.906743 1.37553e-05 Final line search alpha, max atom move = 1 1.37553e-05 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59773 | 0.59773 | 0.59773 | 0.0 | 71.18 Neigh | 0.1382 | 0.1382 | 0.1382 | 0.0 | 16.46 Comm | 0.031819 | 0.031819 | 0.031819 | 0.0 | 3.79 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.11 Other | | 0.07091 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 348 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2129136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2129136 -452.93353 -452.93353 431.63541 380.33469 215.3214 699.25013 -452.93353 0 2129200 -452.93837 -452.93837 7.8115578 90.533764 -23.724748 -43.374342 -452.93837 0 2129300 -452.93875 -452.93875 -0.13436694 -0.51380654 -1.777778 1.8884837 -452.93875 0 2129400 -452.93881 -452.93881 -3.4252565 -2.6520482 -1.0822035 -6.5415177 -452.93881 0 2129500 -452.93882 -452.93882 -4.5014187 -4.1009169 2.1043313 -11.507671 -452.93882 0 2129600 -452.93883 -452.93883 -2.0446232 -1.5180854 -1.733219 -2.8825652 -452.93883 0 2129700 -452.93884 -452.93884 0.44212062 0.43921609 0.28264892 0.60449685 -452.93884 0 2129800 -452.93884 -452.93884 0.20854267 0.22611402 -0.052542657 0.45205663 -452.93884 0 2129900 -452.93884 -452.93884 -0.065999576 -0.025141415 0.00080575744 -0.17366307 -452.93884 0 2130000 -452.93884 -452.93884 1.4263586 2.415281 0.85290211 1.0108928 -452.93884 0 2130050 -452.93884 -452.93884 0.091525903 0.11006986 0.05709352 0.10741433 -452.93884 0 Loop time of 0.887365 on 1 procs for 914 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 = -452.933525716 -452.938841979 -452.938841979 Force two-norm initial, final = 0.918907 0.000180073 Force max component initial, final = 0.74286 0.000116985 Final line search alpha, max atom move = 1 0.000116985 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61992 | 0.61992 | 0.61992 | 0.0 | 69.86 Neigh | 0.15687 | 0.15687 | 0.15687 | 0.0 | 17.68 Comm | 0.0337 | 0.0337 | 0.0337 | 0.0 | 3.80 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.11 Other | | 0.07574 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 383 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2130050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2130050 -452.85769 -452.85769 658.91979 438.82128 395.31393 1142.6242 -452.85769 0 2130100 -452.8641 -452.8641 3.2493048 -4.3200757 -1.3293601 15.39735 -452.8641 0 2130200 -452.8643 -452.8643 -13.51709 -27.061669 -17.505676 4.0160765 -452.8643 0 2130300 -452.86431 -452.86431 4.9724028 6.1310078 3.7936475 4.9925529 -452.86431 0 2130400 -452.86432 -452.86432 1.2509694 0.34742921 2.0346038 1.3708751 -452.86432 0 2130500 -452.86432 -452.86432 0.20880903 -0.38838356 0.36049408 0.65431657 -452.86432 0 2130600 -452.86432 -452.86432 0.010267761 0.085401356 -0.01032055 -0.044277522 -452.86432 0 2130700 -452.86432 -452.86432 0.0027592682 0.0045574179 0.0019960652 0.0017243213 -452.86432 0 2130800 -452.86432 -452.86432 -0.00048589336 0.00014048219 0.00099888486 -0.0025970471 -452.86432 0 2130900 -452.86432 -452.86432 5.7429187e-05 5.5029719e-05 6.0794962e-05 5.6462882e-05 -452.86432 0 2131000 -452.86432 -452.86432 -1.1486466e-07 1.6971707e-07 -5.8515028e-07 7.0839236e-08 -452.86432 0 2131100 -452.86432 -452.86432 -5.1589199e-08 2.0474449e-07 -2.893206e-07 -7.0191485e-08 -452.86432 0 2131194 -452.86432 -452.86432 5.363188e-08 2.0084404e-08 8.897429e-08 5.1836945e-08 -452.86432 0 Loop time of 0.974903 on 1 procs for 1144 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 = -452.857690601 -452.864315956 -452.864315956 Force two-norm initial, final = 1.40375 1.12754e-10 Force max component initial, final = 1.21429 9.45841e-11 Final line search alpha, max atom move = 1 9.45841e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74004 | 0.74004 | 0.74004 | 0.0 | 75.91 Neigh | 0.11245 | 0.11245 | 0.11245 | 0.0 | 11.53 Comm | 0.03465 | 0.03465 | 0.03465 | 0.0 | 3.55 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.11 Other | | 0.08649 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 281 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2131194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2131194 -452.7845 -452.7845 574.12451 420.76164 326.84217 974.76971 -452.7845 0 2131200 -452.78872 -452.78872 562.10995 470.2142 383.87656 832.2391 -452.78872 0 2131300 -452.79015 -452.79015 -2.9139804 -3.3626761 -1.6706997 -3.7085655 -452.79015 0 2131400 -452.79021 -452.79021 0.67748083 -3.7790738 1.181413 4.6301034 -452.79021 0 2131500 -452.79022 -452.79022 -1.3993366 -5.3987126 3.074775 -1.8740721 -452.79022 0 2131600 -452.79022 -452.79022 -0.32160613 0.58660143 -0.31487984 -1.23654 -452.79022 0 2131700 -452.79022 -452.79022 -0.28617007 0.1274093 -0.45701028 -0.52890924 -452.79022 0 2131800 -452.79022 -452.79022 -0.0067468304 -0.029615541 0.0037507521 0.0056242974 -452.79022 0 2131900 -452.79022 -452.79022 -0.00063985087 0.00020351695 0.0043229886 -0.0064460581 -452.79022 0 2132000 -452.79022 -452.79022 -0.00037286288 -0.00049188004 0.00011117392 -0.00073788251 -452.79022 0 2132100 -452.79022 -452.79022 -0.0005882949 -0.00074023073 -0.00029874899 -0.000725905 -452.79022 0 2132200 -452.79022 -452.79022 -1.1591321e-05 -7.2188579e-05 2.2469686e-05 1.4944932e-05 -452.79022 0 2132214 -452.79022 -452.79022 -2.8789801e-06 7.9992921e-06 -7.8474591e-06 -8.7887732e-06 -452.79022 0 Loop time of 0.85379 on 1 procs for 1020 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 = -452.784499068 -452.790216661 -452.790216661 Force two-norm initial, final = 1.21797 1.90527e-08 Force max component initial, final = 1.03623 9.34277e-09 Final line search alpha, max atom move = 1 9.34277e-09 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66573 | 0.66573 | 0.66573 | 0.0 | 77.97 Neigh | 0.079548 | 0.079548 | 0.079548 | 0.0 | 9.32 Comm | 0.029312 | 0.029312 | 0.029312 | 0.0 | 3.43 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.11 Other | | 0.07806 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 210 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2132214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2132214 -452.71413 -452.71413 321.06713 29.619553 151.18185 782.4 -452.71413 0 2132300 -452.71759 -452.71759 0.58219109 -1.2608032 -1.6481565 4.655533 -452.71759 0 2132400 -452.71764 -452.71764 -1.4068229 2.5599443 -0.39878448 -6.3816287 -452.71764 0 2132500 -452.71765 -452.71765 -0.72033847 3.2939637 -0.85754505 -4.5974341 -452.71765 0 2132600 -452.71765 -452.71765 0.3018172 -0.11729947 0.6903952 0.33235587 -452.71765 0 2132700 -452.71765 -452.71765 -0.57714062 -0.1251627 -1.702846 0.096586844 -452.71765 0 2132800 -452.71765 -452.71765 0.13364321 0.22114365 0.071358746 0.10842724 -452.71765 0 2132805 -452.71765 -452.71765 -0.00031835931 -0.0027756337 0.0042975127 -0.0024769569 -452.71765 0 Loop time of 0.544199 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.714126888 -452.717654984 -452.717654984 Force two-norm initial, final = 0.88009 1.25393e-05 Force max component initial, final = 0.832011 4.57083e-06 Final line search alpha, max atom move = 1 4.57083e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39353 | 0.39353 | 0.39353 | 0.0 | 72.31 Neigh | 0.082687 | 0.082687 | 0.082687 | 0.0 | 15.19 Comm | 0.020072 | 0.020072 | 0.020072 | 0.0 | 3.69 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.04724 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 208 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 : 2132805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2132805 -452.64274 -452.64274 319.82416 55.491379 168.62649 735.35461 -452.64274 0 2132900 -452.64575 -452.64575 -7.4848037 -18.350467 29.167285 -33.271229 -452.64575 0 2133000 -452.64577 -452.64577 1.1985467 1.1308284 1.0691898 1.3956219 -452.64577 0 2133100 -452.64577 -452.64577 0.48339687 0.8555126 0.33954455 0.25513344 -452.64577 0 2133200 -452.64577 -452.64577 -0.026535338 0.051633766 -0.038242337 -0.092997444 -452.64577 0 2133300 -452.64577 -452.64577 -0.0098394458 -0.02424637 0.013726629 -0.018998596 -452.64577 0 2133400 -452.64577 -452.64577 0.0012099479 0.00449476 -0.0026025988 0.0017376825 -452.64577 0 2133500 -452.64577 -452.64577 0.0011646045 0.0015989814 7.383085e-05 0.0018210011 -452.64577 0 2133600 -452.64577 -452.64577 -2.2709244e-06 2.993686e-06 -9.7035756e-06 -1.0288363e-07 -452.64577 0 2133700 -452.64577 -452.64577 6.6256028e-10 -1.7184514e-08 1.2512532e-08 6.6596627e-09 -452.64577 0 2133800 -452.64577 -452.64577 1.9757542e-08 1.4964498e-08 1.6241172e-08 2.8066955e-08 -452.64577 0 2133885 -452.64577 -452.64577 -5.7526573e-09 -6.8290091e-09 -5.2847975e-09 -5.1441654e-09 -452.64577 0 Loop time of 1.02693 on 1 procs for 1080 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 = -452.642744191 -452.645774786 -452.645774786 Force two-norm initial, final = 0.833695 1.13549e-11 Force max component initial, final = 0.782132 7.26599e-12 Final line search alpha, max atom move = 1 7.26599e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78199 | 0.78199 | 0.78199 | 0.0 | 76.15 Neigh | 0.076689 | 0.076689 | 0.076689 | 0.0 | 7.47 Comm | 0.046597 | 0.046597 | 0.046597 | 0.0 | 4.54 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.10 Other | | 0.1204 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 190 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2133885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2133885 -452.57619 -452.57619 296.28649 45.649055 188.5075 654.70292 -452.57619 0 2133900 -452.5782 -452.5782 94.681619 151.70651 50.010679 82.327673 -452.5782 0 2134000 -452.57852 -452.57852 -0.23713047 -1.4403117 -3.7447018 4.4736221 -452.57852 0 2134100 -452.57855 -452.57855 -8.4597634 -7.7018168 -7.6657605 -10.011713 -452.57855 0 2134200 -452.57855 -452.57855 -0.020467318 -0.044554715 -0.099042827 0.082195587 -452.57855 0 2134300 -452.57855 -452.57855 -0.052635208 0.0057176844 -0.15580271 -0.0078205948 -452.57855 0 2134400 -452.57855 -452.57855 -0.00042327937 -0.0088851211 0.050956698 -0.043341415 -452.57855 0 2134500 -452.57855 -452.57855 0.0035822701 0.0047606255 0.0022776581 0.0037085269 -452.57855 0 2134561 -452.57855 -452.57855 -0.0010505701 -0.0014987452 -0.00025322635 -0.0013997389 -452.57855 0 Loop time of 0.60635 on 1 procs for 676 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 = -452.576188543 -452.578549826 -452.578549826 Force two-norm initial, final = 0.75125 2.30912e-06 Force max component initial, final = 0.696484 1.59492e-06 Final line search alpha, max atom move = 1 1.59492e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43689 | 0.43689 | 0.43689 | 0.0 | 72.05 Neigh | 0.094124 | 0.094124 | 0.094124 | 0.0 | 15.52 Comm | 0.021102 | 0.021102 | 0.021102 | 0.0 | 3.48 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.11 Other | | 0.05347 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 194 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2134561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2134561 -452.51711 -452.51711 298.13959 53.613557 262.23016 578.57506 -452.51711 0 2134600 -452.51881 -452.51881 -1.1828133 29.295897 24.135853 -56.98019 -452.51881 0 2134700 -452.51895 -452.51895 2.4354822 10.695825 9.0420121 -12.431391 -452.51895 0 2134800 -452.51896 -452.51896 2.3865848 1.389261 3.5307238 2.2397696 -452.51896 0 2134900 -452.51897 -452.51897 0.7436001 1.284344 0.55064827 0.39580806 -452.51897 0 2135000 -452.51897 -452.51897 0.34599027 0.34280233 0.36441207 0.33075641 -452.51897 0 2135100 -452.51897 -452.51897 0.0046343137 0.0071490657 -0.010024838 0.016778714 -452.51897 0 2135163 -452.51897 -452.51897 -0.019267474 -0.015822406 -0.024616889 -0.017363126 -452.51897 0 Loop time of 0.535222 on 1 procs for 602 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 = -452.517111937 -452.518965303 -452.518965303 Force two-norm initial, final = 0.698629 3.92225e-05 Force max component initial, final = 0.615611 2.61943e-05 Final line search alpha, max atom move = 1 2.61943e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3852 | 0.3852 | 0.3852 | 0.0 | 71.97 Neigh | 0.084623 | 0.084623 | 0.084623 | 0.0 | 15.81 Comm | 0.019894 | 0.019894 | 0.019894 | 0.0 | 3.72 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.11 Other | | 0.04484 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15523 ave 15523 max 15523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15523 Ave neighs/atom = 133.819 Neighbor list builds = 225 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2135163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2135163 -452.46897 -452.46897 363.33043 104.02255 449.86753 536.10121 -452.46897 0 2135200 -452.47045 -452.47045 -69.922119 -68.954862 -78.782394 -62.029101 -452.47045 0 2135300 -452.47056 -452.47056 21.373574 23.295764 24.417502 16.407456 -452.47056 0 2135400 -452.47057 -452.47057 1.6311378 1.8763277 1.1815935 1.8354922 -452.47057 0 2135500 -452.47057 -452.47057 0.26336212 0.61174974 -0.22513312 0.40346975 -452.47057 0 2135600 -452.47057 -452.47057 7.0101626e-05 -0.00035929818 0.00040010241 0.00016950064 -452.47057 0 2135700 -452.47057 -452.47057 -0.003058196 -0.0031926447 -0.0021787304 -0.0038032129 -452.47057 0 2135800 -452.47057 -452.47057 0.00011475354 8.6706984e-05 0.00011282386 0.00014472977 -452.47057 0 2135900 -452.47057 -452.47057 -5.6341726e-06 -6.0219521e-06 -7.0510858e-06 -3.8294799e-06 -452.47057 0 2136000 -452.47057 -452.47057 8.9165666e-09 8.7871718e-09 1.6536959e-08 1.4255685e-09 -452.47057 0 2136100 -452.47057 -452.47057 6.5580226e-10 -9.6233809e-09 -2.4014338e-10 1.1830931e-08 -452.47057 0 2136133 -452.47057 -452.47057 4.3115052e-09 4.1356145e-09 -1.284224e-11 8.8117432e-09 -452.47057 0 Loop time of 0.798212 on 1 procs for 970 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 = -452.468968303 -452.470572352 -452.470572352 Force two-norm initial, final = 0.768721 1.12366e-11 Force max component initial, final = 0.570526 9.37803e-12 Final line search alpha, max atom move = 1 9.37803e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63014 | 0.63014 | 0.63014 | 0.0 | 78.94 Neigh | 0.064439 | 0.064439 | 0.064439 | 0.0 | 8.07 Comm | 0.027395 | 0.027395 | 0.027395 | 0.0 | 3.43 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.12 Other | | 0.07512 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 156 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2136133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136133 -452.43102 -452.43102 97.837327 36.396312 -16.558199 273.67387 -452.43102 0 2136200 -452.43141 -452.43141 8.8221827 -7.4827182 31.712783 2.236483 -452.43141 0 2136300 -452.43142 -452.43142 -1.0599123 -0.57124898 -1.5536606 -1.0548273 -452.43142 0 2136400 -452.43142 -452.43142 -0.018806864 0.10029861 -0.079727963 -0.076991234 -452.43142 0 2136500 -452.43142 -452.43142 1.5297493 1.408302 2.1515765 1.0293694 -452.43142 0 2136600 -452.43142 -452.43142 -0.032389752 -0.044497359 -0.026004954 -0.026666943 -452.43142 0 2136651 -452.43142 -452.43142 0.040220012 0.054030699 0.030639288 0.035990049 -452.43142 0 Loop time of 0.435792 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.431017744 -452.431418546 -452.431418546 Force two-norm initial, final = 0.304477 7.95862e-05 Force max component initial, final = 0.291306 5.75158e-05 Final line search alpha, max atom move = 1 5.75158e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33976 | 0.33976 | 0.33976 | 0.0 | 77.96 Neigh | 0.039341 | 0.039341 | 0.039341 | 0.0 | 9.03 Comm | 0.015276 | 0.015276 | 0.015276 | 0.0 | 3.51 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.11 Other | | 0.04085 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 98 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 : 2136651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136651 -452.40223 -452.40223 333.28717 412.81221 236.24803 350.80126 -452.40223 0 2136700 -452.40289 -452.40289 18.369557 59.434927 -15.426189 11.099933 -452.40289 0 2136800 -452.40292 -452.40292 -7.0488808 -5.4264479 -8.6378919 -7.0823026 -452.40292 0 2136900 -452.40292 -452.40292 -0.36034503 -0.24528404 -0.27239487 -0.56335616 -452.40292 0 2137000 -452.40292 -452.40292 -0.024080921 -0.2101802 -0.1025651 0.24050253 -452.40292 0 2137100 -452.40292 -452.40292 -0.038244392 -0.056671864 -0.022909981 -0.035151329 -452.40292 0 2137130 -452.40292 -452.40292 -0.059044577 -0.14371138 0.0249977 -0.058420052 -452.40292 0 Loop time of 0.410906 on 1 procs for 479 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 = -452.402231868 -452.402916825 -452.402916825 Force two-norm initial, final = 0.637608 0.000171803 Force max component initial, final = 0.439437 0.000152974 Final line search alpha, max atom move = 1 0.000152974 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31013 | 0.31013 | 0.31013 | 0.0 | 75.47 Neigh | 0.048147 | 0.048147 | 0.048147 | 0.0 | 11.72 Comm | 0.014677 | 0.014677 | 0.014677 | 0.0 | 3.57 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.11 Other | | 0.0374 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 126 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2137130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2137130 -452.39602 -452.39602 107.73538 258.80328 -49.800905 114.20378 -452.39602 0 2137200 -452.39613 -452.39613 0.55734178 -0.13845052 -0.68235752 2.4928334 -452.39613 0 2137300 -452.39613 -452.39613 -0.025935245 -0.17183755 -3.0547767 3.1488085 -452.39613 0 2137400 -452.39613 -452.39613 0.33389611 -0.35975527 1.1811532 0.18029044 -452.39613 0 2137500 -452.39613 -452.39613 0.0016734533 -5.2160567e-05 0.010011337 -0.0049388162 -452.39613 0 2137600 -452.39613 -452.39613 -0.0058810804 -0.022308079 -0.0036776812 0.0083425186 -452.39613 0 2137662 -452.39613 -452.39613 -0.0010974747 0.0037160168 -0.0020520076 -0.0049564334 -452.39613 0 Loop time of 0.428308 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 = -452.396023597 -452.396134088 -452.396134088 Force two-norm initial, final = 0.30766 9.02262e-06 Force max component initial, final = 0.275542 5.27731e-06 Final line search alpha, max atom move = 1 5.27731e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34474 | 0.34474 | 0.34474 | 0.0 | 80.49 Neigh | 0.026922 | 0.026922 | 0.026922 | 0.0 | 6.29 Comm | 0.014389 | 0.014389 | 0.014389 | 0.0 | 3.36 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.12 Other | | 0.04165 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 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 : 2137662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2137662 -452.40292 -452.40292 -154.32783 -265.36701 -50.444802 -147.17169 -452.40292 0 2137700 -452.40312 -452.40312 -3.9528006 14.547371 0.87588665 -27.281659 -452.40312 0 2137800 -452.40313 -452.40313 -0.61536211 -2.8753636 -2.3012349 3.3305121 -452.40313 0 2137900 -452.40313 -452.40313 -0.15683665 -0.83747564 1.2237495 -0.85678377 -452.40313 0 2138000 -452.40313 -452.40313 -0.81585289 -0.38709059 -1.392839 -0.6676291 -452.40313 0 2138100 -452.40313 -452.40313 -0.06528812 -0.022532268 -0.14745565 -0.025876441 -452.40313 0 2138200 -452.40313 -452.40313 0.024699916 0.060918917 -0.00027529599 0.013456127 -452.40313 0 2138224 -452.40313 -452.40313 0.0034048723 0.0039326976 0.0056489745 0.00063294479 -452.40313 0 Loop time of 0.447389 on 1 procs for 562 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 = -452.402920858 -452.403132633 -452.403132633 Force two-norm initial, final = 0.331638 8.93613e-06 Force max component initial, final = 0.282549 6.01369e-06 Final line search alpha, max atom move = 1 6.01369e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35654 | 0.35654 | 0.35654 | 0.0 | 79.69 Neigh | 0.032637 | 0.032637 | 0.032637 | 0.0 | 7.29 Comm | 0.015393 | 0.015393 | 0.015393 | 0.0 | 3.44 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.11 Other | | 0.04223 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 Neighbor list builds = 80 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 : 2138224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2138224 -452.43158 -452.43158 -261.39961 -361.20099 -120.60259 -302.39526 -452.43158 0 2138300 -452.43211 -452.43211 -27.983162 -31.351961 -53.477848 0.8803224 -452.43211 0 2138400 -452.43212 -452.43212 -1.9071373 -1.2228859 -2.0312934 -2.4672325 -452.43212 0 2138500 -452.43212 -452.43212 2.3018361 3.4760697 3.2321685 0.19726999 -452.43212 0 2138600 -452.43212 -452.43212 -0.33740012 -0.029359946 -0.83724895 -0.14559146 -452.43212 0 2138603 -452.43212 -452.43212 -0.0017839564 0.019230935 0.023730514 -0.048313318 -452.43212 0 Loop time of 0.32581 on 1 procs for 379 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 = -452.431583093 -452.432119873 -452.432119873 Force two-norm initial, final = 0.524991 8.34202e-05 Force max component initial, final = 0.384553 5.14315e-05 Final line search alpha, max atom move = 1 5.14315e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23516 | 0.23516 | 0.23516 | 0.0 | 72.18 Neigh | 0.050526 | 0.050526 | 0.050526 | 0.0 | 15.51 Comm | 0.012172 | 0.012172 | 0.012172 | 0.0 | 3.74 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.12 Other | | 0.02749 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 130 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 : 2138603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2138603 -452.47087 -452.47087 -150.58983 -44.178446 -101.16807 -306.42298 -452.47087 0 2138700 -452.47138 -452.47138 0.1415613 -1.3009554 -1.6677735 3.3934128 -452.47138 0 2138800 -452.47139 -452.47139 -2.2310461 -2.3635257 -2.1678882 -2.1617242 -452.47139 0 2138900 -452.47139 -452.47139 1.5480687 1.8719352 1.3644762 1.4077947 -452.47139 0 2139000 -452.47139 -452.47139 0.88104783 1.1355313 1.2559362 0.251676 -452.47139 0 2139100 -452.47139 -452.47139 -0.017818627 -0.39221005 0.17135302 0.16740115 -452.47139 0 2139200 -452.47139 -452.47139 -0.017028313 -0.031960802 -0.013577798 -0.005546339 -452.47139 0 2139300 -452.47139 -452.47139 -0.020109665 -0.0022468778 -0.012690841 -0.045391275 -452.47139 0 2139400 -452.47139 -452.47139 0.00023312988 0.00019301804 0.00014164666 0.00036472495 -452.47139 0 2139500 -452.47139 -452.47139 6.6543232e-07 -1.9879795e-06 -5.3420403e-06 9.3263167e-06 -452.47139 0 2139525 -452.47139 -452.47139 -8.8452216e-07 -4.6343359e-06 -2.4853225e-06 4.4660919e-06 -452.47139 0 Loop time of 0.735694 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.47086683 -452.471392766 -452.471392766 Force two-norm initial, final = 0.357385 7.94669e-09 Force max component initial, final = 0.326185 4.93245e-09 Final line search alpha, max atom move = 1 4.93245e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57958 | 0.57958 | 0.57958 | 0.0 | 78.78 Neigh | 0.060278 | 0.060278 | 0.060278 | 0.0 | 8.19 Comm | 0.025276 | 0.025276 | 0.025276 | 0.0 | 3.44 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.12 Other | | 0.06953 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 150 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2139525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2139525 -452.51895 -452.51895 -252.71402 -41.817929 -263.36531 -452.95882 -452.51895 0 2139600 -452.52009 -452.52009 -11.429567 -7.5211613 -5.2369749 -21.530564 -452.52009 0 2139700 -452.52015 -452.52015 -6.7547679 -6.9856225 -6.9333141 -6.3453672 -452.52015 0 2139800 -452.52015 -452.52015 0.15856033 0.46541079 -0.12626615 0.13653636 -452.52015 0 2139900 -452.52015 -452.52015 0.2319663 0.03693106 0.31496372 0.34400411 -452.52015 0 2140000 -452.52015 -452.52015 -2.0585836 -2.4478053 -0.84202358 -2.8859219 -452.52015 0 2140100 -452.52015 -452.52015 0.026845217 0.023897121 0.035559183 0.021079348 -452.52015 0 2140200 -452.52015 -452.52015 0.017931512 -0.0063133206 0.026215816 0.033892042 -452.52015 0 2140300 -452.52015 -452.52015 0.00014194122 0.00028259455 0.00027246068 -0.00012923156 -452.52015 0 2140400 -452.52015 -452.52015 4.4490019e-05 -3.7014705e-07 6.7017831e-05 6.6822375e-05 -452.52015 0 2140500 -452.52015 -452.52015 1.588798e-06 1.5137968e-06 1.3793381e-06 1.8732591e-06 -452.52015 0 2140600 -452.52015 -452.52015 -8.620401e-08 -9.7159656e-08 -7.5171725e-08 -8.6280647e-08 -452.52015 0 2140700 -452.52015 -452.52015 -9.893671e-09 -2.0643202e-08 -3.3915353e-09 -5.6462755e-09 -452.52015 0 2140800 -452.52015 -452.52015 -1.6879378e-08 -3.4032994e-08 -1.0248754e-08 -6.3563869e-09 -452.52015 0 2140900 -452.52015 -452.52015 -1.1920595e-09 1.8680278e-08 2.149672e-08 -4.3753176e-08 -452.52015 0 2140927 -452.52015 -452.52015 -1.1188233e-08 -1.7520108e-08 -1.5529356e-09 -1.4491655e-08 -452.52015 0 Loop time of 1.25777 on 1 procs for 1402 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 = -452.518951182 -452.520152741 -452.520152741 Force two-norm initial, final = 0.574233 2.85873e-11 Force max component initial, final = 0.482123 1.86423e-11 Final line search alpha, max atom move = 1 1.86423e-11 Iterations, force evaluations = 1402 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.019 | 1.019 | 1.019 | 0.0 | 81.02 Neigh | 0.08771 | 0.08771 | 0.08771 | 0.0 | 6.97 Comm | 0.039259 | 0.039259 | 0.039259 | 0.0 | 3.12 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.11 Other | | 0.1101 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 220 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2140927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2140927 -452.57761 -452.57761 -309.0411 -51.252679 -311.72993 -564.1407 -452.57761 0 2141000 -452.57939 -452.57939 -13.539734 -1.9794759 -21.772268 -16.867458 -452.57939 0 2141100 -452.57944 -452.57944 10.688294 -9.1022025 16.848953 24.318131 -452.57944 0 2141200 -452.57947 -452.57947 -0.86684731 1.4713771 -2.3169039 -1.7550151 -452.57947 0 2141300 -452.57947 -452.57947 -1.2224093 1.172194 -2.3602205 -2.4792013 -452.57947 0 2141400 -452.57947 -452.57947 0.00033872472 0.039479541 -0.1346146 0.096151229 -452.57947 0 2141500 -452.57947 -452.57947 -0.0077975013 -0.011450659 -0.0043058352 -0.0076360092 -452.57947 0 2141600 -452.57947 -452.57947 -0.00039329386 -0.00070526825 -0.0010666202 0.00059200688 -452.57947 0 2141700 -452.57947 -452.57947 9.9658319e-05 -0.0011422543 0.00063820768 0.00080302156 -452.57947 0 2141800 -452.57947 -452.57947 -1.906918e-06 -4.6646779e-05 5.8325203e-05 -1.7399179e-05 -452.57947 0 2141900 -452.57947 -452.57947 -5.4280349e-08 -4.7618379e-07 1.8801874e-07 1.2532401e-07 -452.57947 0 2142000 -452.57947 -452.57947 -2.5892731e-08 6.249789e-08 -1.8267975e-07 4.2503667e-08 -452.57947 0 2142070 -452.57947 -452.57947 -5.6740063e-09 -7.0913526e-08 2.0005309e-08 3.3886198e-08 -452.57947 0 Loop time of 1.48909 on 1 procs for 1143 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 = -452.577610713 -452.579470622 -452.579470622 Force two-norm initial, final = 0.706961 8.74714e-11 Force max component initial, final = 0.600364 7.54386e-11 Final line search alpha, max atom move = 1 7.54386e-11 Iterations, force evaluations = 1143 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1226 | 1.1226 | 1.1226 | 0.0 | 75.39 Neigh | 0.20909 | 0.20909 | 0.20909 | 0.0 | 14.04 Comm | 0.036827 | 0.036827 | 0.036827 | 0.0 | 2.47 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.08 Other | | 0.1192 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 286 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2142070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142070 -452.64411 -452.64411 -291.14221 -39.837101 -221.61737 -611.97216 -452.64411 0 2142100 -452.64618 -452.64618 84.989907 88.939987 -2.3572805 168.38701 -452.64618 0 2142200 -452.64636 -452.64636 -2.3740362 -4.8633925 -8.4851074 6.2263913 -452.64636 0 2142300 -452.64641 -452.64641 0.075870992 -2.4789484 -1.338509 4.0450704 -452.64641 0 2142400 -452.64642 -452.64642 1.7441043 4.1934678 -0.048861163 1.0877064 -452.64642 0 2142500 -452.64642 -452.64642 0.76419583 0.81648691 0.55526166 0.92083891 -452.64642 0 2142600 -452.64642 -452.64642 0.57156495 0.27645773 1.1970835 0.24115362 -452.64642 0 2142700 -452.64642 -452.64642 -0.097709731 -0.061740241 -0.19231083 -0.039078123 -452.64642 0 2142800 -452.64642 -452.64642 0.036761872 0.045034675 0.025206758 0.040044181 -452.64642 0 2142900 -452.64642 -452.64642 0.0019811267 -0.001173361 0.0067776238 0.00033911737 -452.64642 0 2142907 -452.64642 -452.64642 -0.00078777924 -0.001968358 -0.0018277051 0.0014327254 -452.64642 0 Loop time of 1.5432 on 1 procs for 837 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 = -452.644110856 -452.646417576 -452.646417576 Force two-norm initial, final = 0.717035 5.72478e-06 Force max component initial, final = 0.651141 2.09356e-06 Final line search alpha, max atom move = 1 2.09356e-06 Iterations, force evaluations = 837 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0603 | 1.0603 | 1.0603 | 0.0 | 68.71 Neigh | 0.26434 | 0.26434 | 0.26434 | 0.0 | 17.13 Comm | 0.077698 | 0.077698 | 0.077698 | 0.0 | 5.03 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.05 Other | | 0.1399 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 260 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2142907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142907 -452.71354 -452.71354 -312.19563 -51.962307 -191.9388 -692.68579 -452.71354 0 2143000 -452.71773 -452.71773 -55.472705 -55.105506 -41.05402 -70.258588 -452.71773 0 2143100 -452.71811 -452.71811 11.315806 0.062511284 13.39931 20.485598 -452.71811 0 2143200 -452.71812 -452.71812 -1.7302421 -1.2691304 -1.2030861 -2.7185097 -452.71812 0 2143300 -452.71813 -452.71813 -0.71465364 0.84600915 0.074117241 -3.0640873 -452.71813 0 2143400 -452.71813 -452.71813 -1.2937577 -1.0430834 -1.0805976 -1.7575921 -452.71813 0 2143500 -452.71813 -452.71813 1.9960571 2.2783049 1.8460943 1.8637723 -452.71813 0 2143600 -452.71813 -452.71813 0.0018134229 0.0050832041 -0.0017657358 0.0021228004 -452.71813 0 2143661 -452.71813 -452.71813 -5.1657138e-05 -0.00032822933 0.001063297 -0.0008900391 -452.71813 0 Loop time of 1.49142 on 1 procs for 754 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 = -452.713543907 -452.71812749 -452.71812749 Force two-norm initial, final = 0.79436 5.67803e-06 Force max component initial, final = 0.736875 1.46565e-06 Final line search alpha, max atom move = 1 1.46565e-06 Iterations, force evaluations = 754 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96877 | 0.96877 | 0.96877 | 0.0 | 64.96 Neigh | 0.36029 | 0.36029 | 0.36029 | 0.0 | 24.16 Comm | 0.065968 | 0.065968 | 0.065968 | 0.0 | 4.42 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.016395 | 0.016395 | 0.016395 | 0.0 | 1.10 Other | | 0.07988 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 352 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2143661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2143661 -452.80191 -452.80191 -548.34778 -192.04585 -189.09992 -1263.8976 -452.80191 0 2143700 -452.808 -452.808 -92.874887 -42.815106 -145.55253 -90.25702 -452.808 0 2143800 -452.80879 -452.80879 21.64355 32.106416 42.01005 -9.1858147 -452.80879 0 2143900 -452.8089 -452.8089 5.6024436 13.167316 11.02425 -7.384236 -452.8089 0 2144000 -452.8089 -452.8089 6.1844286 7.8688339 8.286604 2.397848 -452.8089 0 2144100 -452.80891 -452.80891 2.7034045 4.6119092 4.7761756 -1.2778712 -452.80891 0 2144200 -452.80891 -452.80891 -0.24730855 -0.22207837 -0.22370216 -0.29614511 -452.80891 0 2144300 -452.80891 -452.80891 0.09497527 0.03889953 0.026022576 0.2200037 -452.80891 0 2144400 -452.80891 -452.80891 -0.052719805 -0.040048722 -0.060375256 -0.057735436 -452.80891 0 2144500 -452.80891 -452.80891 0.00049052553 -0.01707206 0.0023779734 0.016165663 -452.80891 0 2144569 -452.80891 -452.80891 3.5893884e-05 0.00053275429 0.0009535809 -0.0013786535 -452.80891 0 Loop time of 0.955223 on 1 procs for 908 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.801912234 -452.808910312 -452.808910312 Force two-norm initial, final = 1.40193 4.88298e-06 Force max component initial, final = 1.34407 1.46688e-06 Final line search alpha, max atom move = 1 1.46688e-06 Iterations, force evaluations = 908 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64607 | 0.64607 | 0.64607 | 0.0 | 67.64 Neigh | 0.19296 | 0.19296 | 0.19296 | 0.0 | 20.20 Comm | 0.034871 | 0.034871 | 0.034871 | 0.0 | 3.65 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.10 Other | | 0.08019 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 360 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2144569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2144569 -452.90206 -452.90206 -710.57819 -607.90115 -423.1888 -1100.6446 -452.90206 0 2144600 -452.90916 -452.90916 -3.6060543 26.788009 133.08716 -170.69333 -452.90916 0 2144700 -452.90991 -452.90991 4.9747529 -3.4316896 -4.7267128 23.082661 -452.90991 0 2144800 -452.91001 -452.91001 21.181867 17.536518 8.8155332 37.19355 -452.91001 0 2144900 -452.91002 -452.91002 -0.35329648 -0.41147705 -0.012636556 -0.63577582 -452.91002 0 2145000 -452.91002 -452.91002 0.30637011 -0.73778226 1.5027117 0.15418087 -452.91002 0 2145100 -452.91002 -452.91002 0.11730374 0.1628607 0.054743898 0.13430662 -452.91002 0 2145200 -452.91002 -452.91002 -0.19870844 -0.09787411 -0.23176014 -0.26649107 -452.91002 0 2145300 -452.91002 -452.91002 -0.0032538952 0.00021837753 -0.0056651162 -0.0043149468 -452.91002 0 2145400 -452.91002 -452.91002 -2.4943662e-07 -5.998583e-08 -7.1988945e-07 3.1565415e-08 -452.91002 0 2145500 -452.91002 -452.91002 2.2285801e-07 2.4329053e-07 1.3971759e-07 2.8556592e-07 -452.91002 0 2145600 -452.91002 -452.91002 5.9044065e-09 -9.8077714e-10 1.8926135e-08 -2.3213811e-10 -452.91002 0 2145635 -452.91002 -452.91002 -5.1418277e-08 -6.8305918e-08 -4.417842e-08 -4.1770494e-08 -452.91002 0 Loop time of 1.32449 on 1 procs for 1066 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 = -452.902057324 -452.91002197 -452.91002197 Force two-norm initial, final = 1.44725 9.78217e-11 Force max component initial, final = 1.17011 7.25862e-11 Final line search alpha, max atom move = 1 7.25862e-11 Iterations, force evaluations = 1066 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0167 | 1.0167 | 1.0167 | 0.0 | 76.76 Neigh | 0.15445 | 0.15445 | 0.15445 | 0.0 | 11.66 Comm | 0.050929 | 0.050929 | 0.050929 | 0.0 | 3.85 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.08 Other | | 0.1011 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 290 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2145635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2145635 -453.01092 -453.01092 -513.97252 -328.94477 -327.62655 -885.34624 -453.01092 0 2145700 -453.01695 -453.01695 66.379497 107.44224 83.001022 8.6952251 -453.01695 0 2145800 -453.01734 -453.01734 -8.8478284 12.524222 -15.022005 -24.045702 -453.01734 0 2145900 -453.01735 -453.01735 3.0735833 6.2311321 3.1717956 -0.18217765 -453.01735 0 2146000 -453.01735 -453.01735 -0.33241883 -0.83154142 -0.51390319 0.34818811 -453.01735 0 2146100 -453.01735 -453.01735 -0.34735849 -0.34730317 -0.20758972 -0.48718257 -453.01735 0 2146200 -453.01735 -453.01735 -0.062567437 -0.1872592 -0.043533947 0.043090838 -453.01735 0 2146300 -453.01735 -453.01735 -0.010866491 -0.016194331 -0.0070659997 -0.0093391421 -453.01735 0 2146400 -453.01735 -453.01735 -0.0068850818 -0.0073275889 -0.0057061958 -0.0076214607 -453.01735 0 2146500 -453.01735 -453.01735 -0.0022250777 -0.0039396822 -0.0019797168 -0.00075583397 -453.01735 0 2146594 -453.01735 -453.01735 -0.00012305863 -0.00064982478 0.00018830925 9.2339646e-05 -453.01735 0 Loop time of 0.852564 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.010919867 -453.017353169 -453.017353169 Force two-norm initial, final = 1.1036 7.35243e-07 Force max component initial, final = 0.940825 6.90229e-07 Final line search alpha, max atom move = 1 6.90229e-07 Iterations, force evaluations = 959 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63625 | 0.63625 | 0.63625 | 0.0 | 74.63 Neigh | 0.10462 | 0.10462 | 0.10462 | 0.0 | 12.27 Comm | 0.031086 | 0.031086 | 0.031086 | 0.0 | 3.65 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.11 Other | | 0.07949 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 247 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2146594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2146594 -453.12274 -453.12274 -380.07381 -218.56328 -268.36908 -653.28908 -453.12274 0 2146600 -453.12641 -453.12641 -71.275296 -130.27232 -125.69999 42.146424 -453.12641 0 2146700 -453.1276 -453.1276 16.74362 11.984239 20.958533 17.288087 -453.1276 0 2146800 -453.12768 -453.12768 -14.393354 -28.207205 -6.7940856 -8.1787701 -453.12768 0 2146900 -453.12771 -453.12771 0.26842205 -1.1560639 -0.98723126 2.9485613 -453.12771 0 2147000 -453.12771 -453.12771 -0.60091588 -0.70710703 -2.3935525 1.2979119 -453.12771 0 2147100 -453.12771 -453.12771 0.5988917 0.61242757 -0.072070041 1.2563176 -453.12771 0 2147200 -453.12771 -453.12771 0.096971991 0.15190207 0.069148145 0.069865753 -453.12771 0 2147300 -453.12771 -453.12771 -0.0094448272 0.11201309 -0.024979456 -0.11536811 -453.12771 0 2147400 -453.12771 -453.12771 -0.0085708369 -0.010928875 -0.0056008908 -0.0091827455 -453.12771 0 2147500 -453.12771 -453.12771 -0.0032250083 -0.0051793082 -0.0022492234 -0.0022464934 -453.12771 0 2147600 -453.12771 -453.12771 -8.3631103e-05 6.6503117e-05 -0.00025206516 -6.5331269e-05 -453.12771 0 2147700 -453.12771 -453.12771 1.6016884e-06 1.4636969e-06 1.645013e-06 1.6963552e-06 -453.12771 0 2147798 -453.12771 -453.12771 3.0260806e-08 1.2535741e-08 2.3290978e-08 5.49557e-08 -453.12771 0 Loop time of 1.83568 on 1 procs for 1204 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 = -453.122741609 -453.127708991 -453.127708991 Force two-norm initial, final = 0.83196 6.99768e-11 Force max component initial, final = 0.693988 5.83885e-11 Final line search alpha, max atom move = 1 5.83885e-11 Iterations, force evaluations = 1204 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4685 | 1.4685 | 1.4685 | 0.0 | 80.00 Neigh | 0.14003 | 0.14003 | 0.14003 | 0.0 | 7.63 Comm | 0.060824 | 0.060824 | 0.060824 | 0.0 | 3.31 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.07 Other | | 0.1649 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 286 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2147798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2147798 -453.22617 -453.22617 -94.983226 17.460421 -132.90881 -169.50129 -453.22617 0 2147800 -453.22629 -453.22629 17.785138 -284.91762 77.774269 260.49876 -453.22629 0 2147900 -453.22857 -453.22857 1.9147359 4.3374446 2.5626324 -1.1558694 -453.22857 0 2148000 -453.22861 -453.22861 -3.1917282 -3.171409 -1.4206121 -4.9831634 -453.22861 0 2148100 -453.22861 -453.22861 0.55273629 0.57862722 0.74729823 0.33228342 -453.22861 0 2148200 -453.22861 -453.22861 -1.8576993 -1.5375063 -2.1819241 -1.8536674 -453.22861 0 2148300 -453.22861 -453.22861 -0.015415327 0.050742936 -0.11593619 0.018947271 -453.22861 0 2148400 -453.22861 -453.22861 0.13978314 0.27717941 0.15497845 -0.012808439 -453.22861 0 2148500 -453.22861 -453.22861 0.020128145 0.035545351 0.011180904 0.01365818 -453.22861 0 2148600 -453.22861 -453.22861 0.0059877618 0.0011608401 0.0095109698 0.0072914756 -453.22861 0 2148683 -453.22861 -453.22861 -0.0081803621 0.0073868941 -0.024873222 -0.0070547587 -453.22861 0 Loop time of 1.25715 on 1 procs for 885 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 = -453.226167828 -453.22861091 -453.22861091 Force two-norm initial, final = 0.313698 2.94425e-05 Force max component initial, final = 0.180014 2.6414e-05 Final line search alpha, max atom move = 1 2.6414e-05 Iterations, force evaluations = 885 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96598 | 0.96598 | 0.96598 | 0.0 | 76.84 Neigh | 0.13837 | 0.13837 | 0.13837 | 0.0 | 11.01 Comm | 0.03287 | 0.03287 | 0.03287 | 0.0 | 2.61 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.08 Other | | 0.1187 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 220 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2148683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2148683 -453.31475 -453.31475 -88.971534 -44.911918 -55.078286 -166.9244 -453.31475 0 2148700 -453.31661 -453.31661 -54.222998 -54.704176 -60.000441 -47.964377 -453.31661 0 2148800 -453.31683 -453.31683 -16.822676 -18.425937 -20.617174 -11.424917 -453.31683 0 2148900 -453.31689 -453.31689 3.585988 12.36805 6.9594479 -8.5695337 -453.31689 0 2149000 -453.3169 -453.3169 8.1796207 16.314789 20.251363 -12.02729 -453.3169 0 2149100 -453.31692 -453.31692 -0.26707818 -0.11846206 -0.026624061 -0.65614843 -453.31692 0 2149200 -453.31692 -453.31692 1.6838116 1.7443065 1.6062894 1.7008388 -453.31692 0 2149300 -453.31692 -453.31692 -1.660856 -3.1083964 -3.7855672 1.9113955 -453.31692 0 2149400 -453.31692 -453.31692 -0.0031331654 -0.0028181073 0.0090002672 -0.015581656 -453.31692 0 2149500 -453.31692 -453.31692 -0.012346397 0.0017951773 -0.027467223 -0.011367147 -453.31692 0 2149600 -453.31692 -453.31692 -0.0024376786 0.00058612106 -0.003869099 -0.0040300578 -453.31692 0 2149700 -453.31692 -453.31692 -0.0064517604 -0.013532181 -0.0018416211 -0.0039814791 -453.31692 0 2149800 -453.31692 -453.31692 -0.00026943952 -0.00048813745 -1.2956477e-05 -0.00030722463 -453.31692 0 2149873 -453.31692 -453.31692 -2.6038831e-06 6.6259775e-06 -9.4108671e-06 -5.0267598e-06 -453.31692 0 Loop time of 1.05599 on 1 procs for 1190 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 = -453.314746546 -453.316917595 -453.316917595 Force two-norm initial, final = 0.270973 3.70743e-08 Force max component initial, final = 0.177256 9.99282e-09 Final line search alpha, max atom move = 1 9.99282e-09 Iterations, force evaluations = 1190 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76539 | 0.76539 | 0.76539 | 0.0 | 72.48 Neigh | 0.1644 | 0.1644 | 0.1644 | 0.0 | 15.57 Comm | 0.036829 | 0.036829 | 0.036829 | 0.0 | 3.49 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.11 Other | | 0.08804 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15532 ave 15532 max 15532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15532 Ave neighs/atom = 133.897 Neighbor list builds = 354 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2149873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2149873 -453.37774 -453.37774 -426.47962 -418.06316 15.686036 -877.06173 -453.37774 0 2149900 -453.3808 -453.3808 26.044728 2.4027362 2.8976105 72.833838 -453.3808 0 2150000 -453.38136 -453.38136 3.9936611 7.1360406 -0.84709891 5.6920415 -453.38136 0 2150100 -453.38138 -453.38138 -11.241291 -12.546063 -12.777469 -8.4003402 -453.38138 0 2150200 -453.38139 -453.38139 -11.901906 -13.078869 -14.333779 -8.2930698 -453.38139 0 2150300 -453.3814 -453.3814 0.8581986 0.65709262 0.64428685 1.2732163 -453.3814 0 2150400 -453.3814 -453.3814 0.089766816 0.10476849 -0.24402759 0.40855954 -453.3814 0 2150500 -453.3814 -453.3814 0.074467258 0.0037719083 0.23495523 -0.015325366 -453.3814 0 2150600 -453.3814 -453.3814 -0.0012917367 -0.001329078 -0.0048173164 0.0022711842 -453.3814 0 2150700 -453.3814 -453.3814 0.0089696025 0.011148642 0.01249044 0.003269725 -453.3814 0 2150800 -453.3814 -453.3814 0.0018913082 0.00197374 0.0024718822 0.0012283023 -453.3814 0 2150900 -453.3814 -453.3814 0.00067712453 0.00073438658 0.00071442036 0.00058256665 -453.3814 0 2151000 -453.3814 -453.3814 -1.4228078e-06 -1.2913757e-06 -1.7989145e-06 -1.1781331e-06 -453.3814 0 2151073 -453.3814 -453.3814 1.5416766e-09 -7.9899195e-09 6.5366945e-08 -5.2751996e-08 -453.3814 0 Loop time of 1.08764 on 1 procs for 1200 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 = -453.377735088 -453.381397953 -453.381397953 Force two-norm initial, final = 1.05142 3.12525e-10 Force max component initial, final = 0.931289 9.83476e-11 Final line search alpha, max atom move = 1 9.83476e-11 Iterations, force evaluations = 1200 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81663 | 0.81663 | 0.81663 | 0.0 | 75.08 Neigh | 0.12296 | 0.12296 | 0.12296 | 0.0 | 11.31 Comm | 0.038094 | 0.038094 | 0.038094 | 0.0 | 3.50 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.11 Other | | 0.1086 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 308 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2151073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2151073 -453.41922 -453.41922 -213.32041 -324.05761 97.458822 -413.36244 -453.41922 0 2151100 -453.42008 -453.42008 -20.708498 -24.857964 -26.291245 -10.976284 -453.42008 0 2151200 -453.42021 -453.42021 4.1538907 4.4080457 4.7070083 3.3466182 -453.42021 0 2151300 -453.42021 -453.42021 -0.59950662 -0.033469842 -0.91474494 -0.85030507 -453.42021 0 2151400 -453.42021 -453.42021 0.022413566 0.063140326 -0.51871059 0.52281096 -453.42021 0 2151500 -453.42021 -453.42021 -0.50951136 -0.56161233 -0.0062126518 -0.96070909 -453.42021 0 2151552 -453.42021 -453.42021 -0.0053945905 -0.0036315024 -0.0051045066 -0.0074477625 -453.42021 0 Loop time of 0.423654 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 = -453.419217744 -453.420213107 -453.420213107 Force two-norm initial, final = 0.57876 1.33311e-05 Force max component initial, final = 0.438829 7.90745e-06 Final line search alpha, max atom move = 1 7.90745e-06 Iterations, force evaluations = 479 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29897 | 0.29897 | 0.29897 | 0.0 | 70.57 Neigh | 0.070278 | 0.070278 | 0.070278 | 0.0 | 16.59 Comm | 0.016438 | 0.016438 | 0.016438 | 0.0 | 3.88 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.10 Other | | 0.03745 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 186 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2151552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2151552 -453.43448 -453.43448 -92.538955 -279.45054 171.60881 -169.77514 -453.43448 0 2151600 -453.43469 -453.43469 1.2966752 -0.2115477 -0.52974592 4.6313191 -453.43469 0 2151700 -453.4347 -453.4347 -0.43799446 -2.1661548 -1.8048529 2.6570243 -453.4347 0 2151800 -453.4347 -453.4347 -0.10427857 -0.057803379 0.015741242 -0.27077358 -453.4347 0 2151900 -453.4347 -453.4347 -0.45336641 -0.72335323 0.14183141 -0.77857742 -453.4347 0 2151957 -453.4347 -453.4347 -0.051649358 -0.055521242 -0.032292611 -0.067134222 -453.4347 0 Loop time of 0.434181 on 1 procs for 405 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 = -453.43448221 -453.43469926 -453.43469926 Force two-norm initial, final = 0.394842 0.000105715 Force max component initial, final = 0.296637 7.12657e-05 Final line search alpha, max atom move = 1 7.12657e-05 Iterations, force evaluations = 405 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30806 | 0.30806 | 0.30806 | 0.0 | 70.95 Neigh | 0.035042 | 0.035042 | 0.035042 | 0.0 | 8.07 Comm | 0.027879 | 0.027879 | 0.027879 | 0.0 | 6.42 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.09 Other | | 0.06271 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2151957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2151957 -453.42812 -453.42812 30.189649 -203.9038 231.67517 62.797575 -453.42812 0 2152000 -453.4282 -453.4282 1.3732055 1.6725864 2.9540338 -0.50700356 -453.4282 0 2152100 -453.4282 -453.4282 1.0443587 1.1683129 2.2222761 -0.25751305 -453.4282 0 2152200 -453.4282 -453.4282 -0.056079713 -0.011380093 0.014071973 -0.17093102 -453.4282 0 2152226 -453.4282 -453.4282 0.049441472 -0.047854861 0.10543994 0.090739336 -453.4282 0 Loop time of 0.196179 on 1 procs for 269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.428124054 -453.428203476 -453.428203476 Force two-norm initial, final = 0.334846 0.000215939 Force max component initial, final = 0.245913 0.000111896 Final line search alpha, max atom move = 1 0.000111896 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15881 | 0.15881 | 0.15881 | 0.0 | 80.95 Neigh | 0.010613 | 0.010613 | 0.010613 | 0.0 | 5.41 Comm | 0.0067279 | 0.0067279 | 0.0067279 | 0.0 | 3.43 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.12 Other | | 0.01974 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 2152226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2152226 -453.40531 -453.40531 139.54275 -114.00047 271.94086 260.68787 -453.40531 0 2152300 -453.40571 -453.40571 -21.480812 -37.297098 -6.9518719 -20.193466 -453.40571 0 2152400 -453.40572 -453.40572 5.8788059 8.0314826 -1.4504537 11.055389 -453.40572 0 2152500 -453.40572 -453.40572 -3.2750193 -4.4747309 -5.695946 0.34561901 -453.40572 0 2152600 -453.40572 -453.40572 0.017678475 0.024080431 0.068341919 -0.039386924 -453.40572 0 2152700 -453.40572 -453.40572 -0.0008008338 -0.0022491453 0.015462771 -0.015616127 -453.40572 0 2152800 -453.40572 -453.40572 8.3320315e-05 -0.00084418228 0.00012746873 0.00096667449 -453.40572 0 2152855 -453.40572 -453.40572 -1.5272804e-05 -1.1700296e-05 5.1125414e-06 -3.9230659e-05 -453.40572 0 Loop time of 0.632686 on 1 procs for 629 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 = -453.405314023 -453.405718969 -453.405718969 Force two-norm initial, final = 0.424099 4.8331e-08 Force max component initial, final = 0.288657 4.16396e-08 Final line search alpha, max atom move = 1 4.16396e-08 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.509 | 0.509 | 0.509 | 0.0 | 80.45 Neigh | 0.054302 | 0.054302 | 0.054302 | 0.0 | 8.58 Comm | 0.018873 | 0.018873 | 0.018873 | 0.0 | 2.98 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.10 Other | | 0.04978 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 128 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2152855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2152855 -453.41882 -453.41882 -66.467897 -27.506417 -38.264953 -133.63232 -453.41882 0 2152900 -453.41892 -453.41892 2.6185228 6.2822619 4.7110193 -3.1377127 -453.41892 0 2153000 -453.41892 -453.41892 -5.5981845 -7.6116651 -7.6035067 -1.5793818 -453.41892 0 2153100 -453.41892 -453.41892 -0.1632959 0.41756474 -0.46648976 -0.44096266 -453.41892 0 2153200 -453.41892 -453.41892 -0.093455945 -0.1448998 -0.094299937 -0.041168097 -453.41892 0 2153300 -453.41892 -453.41892 -0.00025522532 -0.011921741 0.0059433697 0.0052126955 -453.41892 0 2153353 -453.41892 -453.41892 0.00046347969 0.00069890578 0.00016897397 0.00052255933 -453.41892 0 Loop time of 0.452819 on 1 procs for 498 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 = -453.418816984 -453.418922535 -453.418922535 Force two-norm initial, final = 0.155375 9.48592e-07 Force max component initial, final = 0.141856 7.4188e-07 Final line search alpha, max atom move = 1 7.4188e-07 Iterations, force evaluations = 498 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33365 | 0.33365 | 0.33365 | 0.0 | 73.68 Neigh | 0.066739 | 0.066739 | 0.066739 | 0.0 | 14.74 Comm | 0.015115 | 0.015115 | 0.015115 | 0.0 | 3.34 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.10 Other | | 0.0368 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 138 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2153353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2153353 -453.38667 -453.38667 222.46655 -27.428887 296.94308 397.88547 -453.38667 0 2153400 -453.38747 -453.38747 5.3418741 10.351679 10.337162 -4.6632184 -453.38747 0 2153500 -453.3875 -453.3875 1.9628519 2.2773228 2.5354477 1.0757851 -453.3875 0 2153600 -453.38751 -453.38751 -2.7380584 -1.3643269 -3.4990905 -3.3507578 -453.38751 0 2153700 -453.38751 -453.38751 -0.18117003 -0.28732391 -0.12675983 -0.12942635 -453.38751 0 2153800 -453.38751 -453.38751 0.019432215 0.02936308 0.012095151 0.016838415 -453.38751 0 2153900 -453.38751 -453.38751 0.034567062 0.075484602 0.011240201 0.016976383 -453.38751 0 2154000 -453.38751 -453.38751 0.030923787 0.0072839308 0.055510611 0.029976818 -453.38751 0 2154100 -453.38751 -453.38751 0.058057238 0.089841345 0.066867808 0.01746256 -453.38751 0 2154200 -453.38751 -453.38751 2.2363091e-06 -0.00012193896 7.9768677e-05 4.8879212e-05 -453.38751 0 2154300 -453.38751 -453.38751 -2.2993109e-07 -1.4946209e-07 1.4924309e-07 -6.8957428e-07 -453.38751 0 2154400 -453.38751 -453.38751 -1.4782638e-06 -1.4771725e-06 -1.2502326e-06 -1.7073865e-06 -453.38751 0 2154500 -453.38751 -453.38751 -4.6081635e-08 -1.3402126e-07 -9.2142499e-08 8.7918849e-08 -453.38751 0 2154535 -453.38751 -453.38751 1.1274959e-08 1.5691175e-08 7.7953123e-09 1.0338391e-08 -453.38751 0 Loop time of 1.00838 on 1 procs for 1182 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 = -453.386665866 -453.387508221 -453.387508221 Force two-norm initial, final = 0.538915 2.45048e-11 Force max component initial, final = 0.422358 1.66612e-11 Final line search alpha, max atom move = 1 1.66612e-11 Iterations, force evaluations = 1182 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81855 | 0.81855 | 0.81855 | 0.0 | 81.17 Neigh | 0.065464 | 0.065464 | 0.065464 | 0.0 | 6.49 Comm | 0.032035 | 0.032035 | 0.032035 | 0.0 | 3.18 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.11 Other | | 0.091 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 162 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 : 2154535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2154535 -453.34883 -453.34883 272.55594 46.434267 287.80497 483.42859 -453.34883 0 2154600 -453.34995 -453.34995 0.59845927 -4.8336273 -6.5477278 13.176733 -453.34995 0 2154700 -453.35 -453.35 10.542556 12.663078 12.934826 6.0297648 -453.35 0 2154800 -453.35001 -453.35001 -1.614074 -2.0437165 -0.024341004 -2.7741644 -453.35001 0 2154900 -453.35001 -453.35001 2.1880823 4.031186 2.5892757 -0.056214779 -453.35001 0 2155000 -453.35001 -453.35001 -0.017028392 0.026920552 0.053272508 -0.13127824 -453.35001 0 2155100 -453.35001 -453.35001 0.037638387 0.0018538426 0.0066702333 0.10439108 -453.35001 0 2155200 -453.35001 -453.35001 -0.0017612333 0.00051939179 -0.0072811965 0.0014781047 -453.35001 0 2155300 -453.35001 -453.35001 7.1247344e-05 0.00014820813 0.00011007762 -4.4543715e-05 -453.35001 0 2155400 -453.35001 -453.35001 8.8780219e-08 1.244147e-07 1.4471192e-07 -2.7859681e-09 -453.35001 0 2155500 -453.35001 -453.35001 -6.5384728e-09 -6.8533158e-09 -7.9404749e-09 -4.8216276e-09 -453.35001 0 2155529 -453.35001 -453.35001 1.6046143e-09 9.2215264e-10 5.9130334e-10 3.300387e-09 -453.35001 0 Loop time of 0.870414 on 1 procs for 994 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 = -453.348832778 -453.350012723 -453.350012723 Force two-norm initial, final = 0.613103 4.84732e-12 Force max component initial, final = 0.513216 3.50341e-12 Final line search alpha, max atom move = 1 3.50341e-12 Iterations, force evaluations = 994 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68135 | 0.68135 | 0.68135 | 0.0 | 78.28 Neigh | 0.081462 | 0.081462 | 0.081462 | 0.0 | 9.36 Comm | 0.02907 | 0.02907 | 0.02907 | 0.0 | 3.34 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.12 Other | | 0.07735 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 210 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2155529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2155529 -453.30877 -453.30877 288.15213 104.31051 253.32612 506.81977 -453.30877 0 2155600 -453.30997 -453.30997 7.1016681 2.347878 -4.2088909 23.166017 -453.30997 0 2155700 -453.31 -453.31 8.9081182 23.284887 -2.9574829 6.3969506 -453.31 0 2155800 -453.31001 -453.31001 -15.024651 -13.793513 -13.872649 -17.407791 -453.31001 0 2155900 -453.31002 -453.31002 -0.037188615 0.37750944 0.057046925 -0.54612221 -453.31002 0 2156000 -453.31002 -453.31002 -0.1098323 -0.18072202 -0.15495247 0.0061775894 -453.31002 0 2156100 -453.31002 -453.31002 -0.014392331 -0.028750429 -7.6874436e-07 -0.014425794 -453.31002 0 2156200 -453.31002 -453.31002 -0.0074975965 -0.007274105 -0.0078115438 -0.0074071408 -453.31002 0 2156300 -453.31002 -453.31002 1.284345e-05 0.00056123523 -0.0014351217 0.00091241683 -453.31002 0 2156400 -453.31002 -453.31002 4.0961524e-05 0.00011585748 -5.0255376e-05 5.7282473e-05 -453.31002 0 2156449 -453.31002 -453.31002 -8.7560849e-08 -1.0986547e-06 8.576729e-07 -2.1700766e-08 -453.31002 0 Loop time of 0.817639 on 1 procs for 920 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 = -453.308767346 -453.31001513 -453.31001513 Force two-norm initial, final = 0.62582 2.84817e-09 Force max component initial, final = 0.538117 1.16674e-09 Final line search alpha, max atom move = 1 1.16674e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59909 | 0.59909 | 0.59909 | 0.0 | 73.27 Neigh | 0.11929 | 0.11929 | 0.11929 | 0.0 | 14.59 Comm | 0.028858 | 0.028858 | 0.028858 | 0.0 | 3.53 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.11 Other | | 0.06937 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 276 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2156449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2156449 -453.26989 -453.26989 321.0395 282.17281 204.02165 476.92403 -453.26989 0 2156500 -453.27104 -453.27104 117.3316 125.34555 126.60111 100.04813 -453.27104 0 2156600 -453.27115 -453.27115 8.2394454 11.678208 6.4678996 6.5722285 -453.27115 0 2156700 -453.27115 -453.27115 -0.12836857 -0.29518002 0.25442824 -0.34435395 -453.27115 0 2156800 -453.27115 -453.27115 4.0499147 1.8709843 3.9667031 6.3120567 -453.27115 0 2156900 -453.27115 -453.27115 -0.08861351 -0.07534215 0.0030402144 -0.1935386 -453.27115 0 2156988 -453.27115 -453.27115 -0.012987024 -0.021182515 -0.01507426 -0.0027042979 -453.27115 0 Loop time of 0.860279 on 1 procs for 539 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 = -453.269885379 -453.271149516 -453.271149516 Force two-norm initial, final = 0.640064 5.19189e-05 Force max component initial, final = 0.506444 2.24951e-05 Final line search alpha, max atom move = 1 2.24951e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58101 | 0.58101 | 0.58101 | 0.0 | 67.54 Neigh | 0.13042 | 0.13042 | 0.13042 | 0.0 | 15.16 Comm | 0.053522 | 0.053522 | 0.053522 | 0.0 | 6.22 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.07 Other | | 0.09463 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 230 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2156988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2156988 -453.24477 -453.24477 882.2061 1269.2147 363.50474 1013.8989 -453.24477 0 2157000 -453.24731 -453.24731 -11.865991 215.66078 -94.690953 -156.5678 -453.24731 0 2157100 -453.24789 -453.24789 -14.65392 -19.962875 -19.32057 -4.6783167 -453.24789 0 2157200 -453.24792 -453.24792 -11.473716 -2.7900235 -10.626917 -21.004209 -453.24792 0 2157300 -453.24792 -453.24792 0.84822711 1.2080132 1.1729587 0.16370937 -453.24792 0 2157400 -453.24792 -453.24792 -0.10419539 -0.23809033 -0.26625242 0.19175658 -453.24792 0 2157500 -453.24792 -453.24792 0.21264762 0.37093255 0.22758319 0.039427106 -453.24792 0 2157600 -453.24792 -453.24792 0.108928 0.1742853 0.093084822 0.059413867 -453.24792 0 2157639 -453.24792 -453.24792 -0.0076236325 -0.0085468107 0.002196874 -0.016520961 -453.24792 0 Loop time of 0.900049 on 1 procs for 651 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 = -453.244769042 -453.247922866 -453.247922866 Force two-norm initial, final = 1.78122 3.60103e-05 Force max component initial, final = 1.348 1.75511e-05 Final line search alpha, max atom move = 1 1.75511e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67127 | 0.67127 | 0.67127 | 0.0 | 74.58 Neigh | 0.13606 | 0.13606 | 0.13606 | 0.0 | 15.12 Comm | 0.026289 | 0.026289 | 0.026289 | 0.0 | 2.92 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.08 Other | | 0.06555 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 218 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2157639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2157639 -453.23291 -453.23291 185.03185 -116.96945 152.54814 519.51685 -453.23291 0 2157700 -453.23365 -453.23365 -87.991336 -71.247512 -85.368786 -107.35771 -453.23365 0 2157800 -453.23369 -453.23369 -2.3810166 0.071881171 -4.7682825 -2.4466486 -453.23369 0 2157900 -453.23369 -453.23369 -3.9832677 -3.0506198 -3.589192 -5.3099913 -453.23369 0 2158000 -453.23369 -453.23369 -0.5208908 -0.5647234 -0.45355834 -0.54439066 -453.23369 0 2158100 -453.23369 -453.23369 -0.011558545 -0.018194792 -0.01684356 0.00036271905 -453.23369 0 2158200 -453.23369 -453.23369 -0.0075249093 -0.0077421389 -0.0079010706 -0.0069315185 -453.23369 0 2158300 -453.23369 -453.23369 -0.0010144314 -0.0045808847 0.00054661255 0.00099097807 -453.23369 0 2158400 -453.23369 -453.23369 -0.00022499081 -0.00019850922 -0.00023930173 -0.00023716148 -453.23369 0 2158500 -453.23369 -453.23369 -6.3952717e-07 -9.9238374e-07 -1.4598848e-07 -7.8020929e-07 -453.23369 0 2158600 -453.23369 -453.23369 -2.6011479e-08 -5.6212778e-08 -1.7110721e-08 -4.7109367e-09 -453.23369 0 2158700 -453.23369 -453.23369 3.0458606e-08 1.1804875e-08 5.8869144e-08 2.0701797e-08 -453.23369 0 2158748 -453.23369 -453.23369 -1.3837481e-08 -4.6065949e-10 -1.5354028e-08 -2.5697755e-08 -453.23369 0 Loop time of 1.0723 on 1 procs for 1109 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 = -453.232909172 -453.233690413 -453.233690413 Force two-norm initial, final = 0.594499 3.23332e-11 Force max component initial, final = 0.551959 2.7298e-11 Final line search alpha, max atom move = 1 2.7298e-11 Iterations, force evaluations = 1109 2235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84625 | 0.84625 | 0.84625 | 0.0 | 78.92 Neigh | 0.079039 | 0.079039 | 0.079039 | 0.0 | 7.37 Comm | 0.036847 | 0.036847 | 0.036847 | 0.0 | 3.44 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.12 Other | | 0.1087 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 169 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2158748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2158748 -453.21326 -453.21326 88.529954 -29.965259 28.881542 266.67358 -453.21326 0 2158800 -453.21358 -453.21358 1.0720592 -24.403852 -13.74197 41.361999 -453.21358 0 2158900 -453.21364 -453.21364 5.028152 4.8604271 4.4222207 5.8018083 -453.21364 0 2159000 -453.21365 -453.21365 1.4247136 14.669294 -12.560426 2.1652731 -453.21365 0 2159100 -453.21365 -453.21365 -1.489265 -1.8528394 -1.940372 -0.67458368 -453.21365 0 2159200 -453.21365 -453.21365 -5.7447309 -4.8294122 -4.755901 -7.6488795 -453.21365 0 2159300 -453.21365 -453.21365 -0.26033873 -0.085757995 -0.094569964 -0.60068822 -453.21365 0 2159400 -453.21366 -453.21366 0.53229511 1.821333 2.2179668 -2.4424145 -453.21366 0 2159500 -453.21366 -453.21366 -0.10932466 0.10575429 -0.71833369 0.28460543 -453.21366 0 2159600 -453.21366 -453.21366 0.0016138629 0.064386796 -0.020476181 -0.039069026 -453.21366 0 2159700 -453.21366 -453.21366 -0.0029101591 0.0022495914 -0.0030101131 -0.0079699555 -453.21366 0 2159800 -453.21366 -453.21366 -0.014023928 -0.011465307 -0.01517662 -0.015429856 -453.21366 0 2159900 -453.21366 -453.21366 5.4691131e-05 2.2831952e-05 8.202795e-05 5.9213491e-05 -453.21366 0 2160000 -453.21366 -453.21366 2.6092247e-07 6.537675e-07 -3.0290121e-07 4.3190112e-07 -453.21366 0 2160048 -453.21366 -453.21366 2.5879753e-08 2.5082693e-08 2.8070688e-08 2.4485879e-08 -453.21366 0 Loop time of 1.35432 on 1 procs for 1300 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 = -453.213258365 -453.213656994 -453.213656994 Force two-norm initial, final = 0.28895 4.98386e-11 Force max component initial, final = 0.28334 2.98289e-11 Final line search alpha, max atom move = 1 2.98289e-11 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0264 | 1.0264 | 1.0264 | 0.0 | 75.78 Neigh | 0.13628 | 0.13628 | 0.13628 | 0.0 | 10.06 Comm | 0.046724 | 0.046724 | 0.046724 | 0.0 | 3.45 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.11 Other | | 0.1431 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 282 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2160048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2160048 -453.18732 -453.18732 -35.098037 94.677047 -122.63409 -77.337069 -453.18732 0 2160100 -453.18743 -453.18743 -3.536872 -9.9066763 -1.8394205 1.1354808 -453.18743 0 2160200 -453.18746 -453.18746 10.203842 17.113119 21.610788 -8.1123805 -453.18746 0 2160300 -453.18747 -453.18747 -3.2965546 -4.9867285 -2.8809202 -2.022015 -453.18747 0 2160400 -453.18748 -453.18748 -5.5069509 -3.9969049 -4.6189034 -7.9050444 -453.18748 0 2160500 -453.18748 -453.18748 -1.2764439 -0.06466287 -1.6247106 -2.1399582 -453.18748 0 2160600 -453.18748 -453.18748 -0.099687136 0.031608164 -0.22867575 -0.10199383 -453.18748 0 2160700 -453.18748 -453.18748 0.084334965 0.07156716 0.093424973 0.088012761 -453.18748 0 2160800 -453.18748 -453.18748 -0.0001729725 -0.00038933019 -0.00043642986 0.00030684253 -453.18748 0 2160900 -453.18748 -453.18748 -3.6966638e-05 1.6203543e-05 -6.5341191e-05 -6.1762266e-05 -453.18748 0 2161000 -453.18748 -453.18748 -4.54444e-09 7.1554303e-08 -3.6180449e-08 -4.9007174e-08 -453.18748 0 2161100 -453.18748 -453.18748 -7.0318862e-09 9.6254789e-09 -1.2729113e-08 -1.7992025e-08 -453.18748 0 2161124 -453.18748 -453.18748 5.0389376e-09 1.1855959e-08 1.3862712e-08 -1.0601858e-08 -453.18748 0 Loop time of 1.4353 on 1 procs for 1076 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 = -453.187324194 -453.187478663 -453.187478663 Force two-norm initial, final = 0.18546 2.47711e-11 Force max component initial, final = 0.130308 1.47309e-11 Final line search alpha, max atom move = 1 1.47309e-11 Iterations, force evaluations = 1076 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0848 | 1.0848 | 1.0848 | 0.0 | 75.58 Neigh | 0.15999 | 0.15999 | 0.15999 | 0.0 | 11.15 Comm | 0.040219 | 0.040219 | 0.040219 | 0.0 | 2.80 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.09 Other | | 0.1488 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 268 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2161124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2161124 -453.17019 -453.17019 -545.96736 -1265.7835 -185.88345 -186.23515 -453.17019 0 2161200 -453.17217 -453.17217 -6.1964486 -0.24229772 8.8346812 -27.181729 -453.17217 0 2161300 -453.17224 -453.17224 -18.341109 -22.718751 -25.358856 -6.9457209 -453.17224 0 2161400 -453.17226 -453.17226 -11.322127 -18.848292 -18.406919 3.2888312 -453.17226 0 2161500 -453.17227 -453.17227 4.7831264 8.1613476 8.211815 -2.0237835 -453.17227 0 2161600 -453.17227 -453.17227 -12.962347 -27.399466 -15.526414 4.0388386 -453.17227 0 2161700 -453.17228 -453.17228 0.83940954 1.6836431 0.8876469 -0.053061409 -453.17228 0 2161800 -453.17229 -453.17229 -0.38667884 -0.27994001 -0.037952429 -0.84214407 -453.17229 0 2161900 -453.17229 -453.17229 -0.018030844 0.04685448 -0.11278398 0.011836967 -453.17229 0 2162000 -453.17229 -453.17229 -0.0095980181 -0.017658915 -0.022763051 0.011627912 -453.17229 0 2162100 -453.17229 -453.17229 -0.0049718955 -0.012681514 0.00046183891 -0.0026960115 -453.17229 0 2162200 -453.17229 -453.17229 -1.6527109e-05 0.0006129656 -0.00045787831 -0.00020466861 -453.17229 0 2162300 -453.17229 -453.17229 3.45746e-06 7.8221223e-06 -5.7580338e-06 8.3082915e-06 -453.17229 0 2162382 -453.17229 -453.17229 -1.3142694e-07 -9.8828564e-08 -1.5107788e-07 -1.4437437e-07 -453.17229 0 Loop time of 1.57877 on 1 procs for 1258 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.170189954 -453.172291475 -453.172291475 Force two-norm initial, final = 1.38077 3.05638e-10 Force max component initial, final = 1.34493 1.60405e-10 Final line search alpha, max atom move = 1 1.60405e-10 Iterations, force evaluations = 1258 2525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1107 | 1.1107 | 1.1107 | 0.0 | 70.35 Neigh | 0.23568 | 0.23568 | 0.23568 | 0.0 | 14.93 Comm | 0.06787 | 0.06787 | 0.06787 | 0.0 | 4.30 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.09 Other | | 0.1628 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 495 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2162382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2162382 -453.17027 -453.17027 -309.8653 -384.28352 -251.28252 -294.02986 -453.17027 0 2162400 -453.17101 -453.17101 50.704977 74.353485 70.549648 7.2117979 -453.17101 0 2162500 -453.17114 -453.17114 0.83036265 3.2821074 1.9282738 -2.7192933 -453.17114 0 2162600 -453.17114 -453.17114 0.40005867 0.079796501 0.5240644 0.5963151 -453.17114 0 2162700 -453.17114 -453.17114 0.95864716 0.42900029 1.5769305 0.87001068 -453.17114 0 2162800 -453.17114 -453.17114 0.02642133 0.019497339 0.032107991 0.02765866 -453.17114 0 2162900 -453.17114 -453.17114 -0.014796149 -0.021342739 -0.013356682 -0.0096890254 -453.17114 0 2163000 -453.17114 -453.17114 -0.0082653516 -0.0022891997 -0.0047463132 -0.017760542 -453.17114 0 2163100 -453.17114 -453.17114 0.0019558968 -0.0020051413 -0.0036231943 0.011496026 -453.17114 0 2163200 -453.17114 -453.17114 4.3064406e-05 0.0010953906 0.0016600204 -0.0026262178 -453.17114 0 2163300 -453.17114 -453.17114 -0.00021264662 0.00027317779 -4.0743115e-05 -0.00087037452 -453.17114 0 2163400 -453.17114 -453.17114 0.00044701615 -0.00020638331 0.00014520224 0.0014022295 -453.17114 0 2163424 -453.17114 -453.17114 0.00039256313 0.00036005152 0.00096962917 -0.0001519913 -453.17114 0 Loop time of 0.828119 on 1 procs for 1042 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 = -453.170265058 -453.171140933 -453.171140933 Force two-norm initial, final = 0.588617 1.69392e-06 Force max component initial, final = 0.408182 1.0297e-06 Final line search alpha, max atom move = 1 1.0297e-06 Iterations, force evaluations = 1042 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67062 | 0.67062 | 0.67062 | 0.0 | 80.98 Neigh | 0.051305 | 0.051305 | 0.051305 | 0.0 | 6.20 Comm | 0.027219 | 0.027219 | 0.027219 | 0.0 | 3.29 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.12 Other | | 0.07776 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 134 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2163424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2163424 -453.17058 -453.17058 -155.86314 -171.1707 -209.05594 -87.362764 -453.17058 0 2163500 -453.17104 -453.17104 -19.292065 -20.226702 -19.888949 -17.760543 -453.17104 0 2163600 -453.17106 -453.17106 8.8923594 13.89657 13.746364 -0.96585529 -453.17106 0 2163700 -453.17107 -453.17107 -0.95777635 0.77026117 -1.0882411 -2.5553492 -453.17107 0 2163800 -453.17109 -453.17109 -5.4426108 -6.2799146 -6.522996 -3.5249219 -453.17109 0 2163900 -453.17109 -453.17109 -3.9161026 4.1642194 -6.5421049 -9.3704225 -453.17109 0 2164000 -453.17109 -453.17109 5.3848069 5.4297706 19.346782 -8.6221319 -453.17109 0 2164100 -453.17109 -453.17109 -5.2231332 1.3199163 -10.238244 -6.7510723 -453.17109 0 2164200 -453.1711 -453.1711 1.3617366 1.1026156 1.9435466 1.0390477 -453.1711 0 2164300 -453.1711 -453.1711 -0.21246617 -0.53143309 -0.40628049 0.30031506 -453.1711 0 2164400 -453.1711 -453.1711 -0.060488984 -0.075409516 0.044688595 -0.15074603 -453.1711 0 2164500 -453.1711 -453.1711 0.055827022 0.26999996 -0.086758225 -0.01576067 -453.1711 0 2164534 -453.1711 -453.1711 0.020722776 0.050000975 -0.0091320198 0.021299374 -453.1711 0 Loop time of 1.11951 on 1 procs for 1110 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 = -453.170578598 -453.171096115 -453.171096115 Force two-norm initial, final = 0.314829 8.10465e-05 Force max component initial, final = 0.222019 5.30878e-05 Final line search alpha, max atom move = 1 5.30878e-05 Iterations, force evaluations = 1110 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82673 | 0.82673 | 0.82673 | 0.0 | 73.85 Neigh | 0.17243 | 0.17243 | 0.17243 | 0.0 | 15.40 Comm | 0.034553 | 0.034553 | 0.034553 | 0.0 | 3.09 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.09 Other | | 0.08457 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 317 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2164534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2164534 -453.17007 -453.17007 -247.72364 -102.23747 -333.92054 -307.01291 -453.17007 0 2164600 -453.17094 -453.17094 80.017225 -0.31548284 94.794782 145.57238 -453.17094 0 2164700 -453.17104 -453.17104 3.9205659 7.0788935 6.5176859 -1.8348818 -453.17104 0 2164800 -453.17108 -453.17108 -3.1939625 2.5381117 -0.93183558 -11.188164 -453.17108 0 2164900 -453.17116 -453.17116 -17.51567 -5.0364284 -7.0169216 -40.493659 -453.17116 0 2165000 -453.17117 -453.17117 1.5266749 0.81495017 -0.88566603 4.6507406 -453.17117 0 2165100 -453.17117 -453.17117 1.8601503 2.7865167 2.6658221 0.12811213 -453.17117 0 2165200 -453.17117 -453.17117 0.30142622 1.0656315 0.90446166 -1.0658145 -453.17117 0 2165300 -453.17117 -453.17117 -0.22676917 -0.21393112 -0.25949168 -0.20688471 -453.17117 0 2165400 -453.17117 -453.17117 -0.027536357 -0.054871253 -0.010802666 -0.016935153 -453.17117 0 2165416 -453.17117 -453.17117 -0.034388751 -0.078270559 0.0064129435 -0.031308637 -453.17117 0 Loop time of 0.872998 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.170069367 -453.171174597 -453.171174597 Force two-norm initial, final = 0.504237 9.70348e-05 Force max component initial, final = 0.354562 8.30784e-05 Final line search alpha, max atom move = 1 8.30784e-05 Iterations, force evaluations = 882 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56867 | 0.56867 | 0.56867 | 0.0 | 65.14 Neigh | 0.20064 | 0.20064 | 0.20064 | 0.0 | 22.98 Comm | 0.034794 | 0.034794 | 0.034794 | 0.0 | 3.99 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.10 Other | | 0.06783 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 507 Dangerous builds = 391 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2165416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2165416 -453.16643 -453.16643 100.18559 64.668676 -174.83149 410.7196 -453.16643 0 2165500 -453.16685 -453.16685 3.0734117 -0.22999483 -0.77987262 10.230103 -453.16685 0 2165600 -453.16686 -453.16686 -13.949934 -17.499756 -18.515405 -5.8346415 -453.16686 0 2165700 -453.16686 -453.16686 -8.2569764 -8.919769 -8.8898571 -6.9613031 -453.16686 0 2165800 -453.16686 -453.16686 0.7025056 3.1620369 0.62840356 -1.6829236 -453.16686 0 2165900 -453.16686 -453.16686 -0.2577708 -0.038661103 -0.1299866 -0.60466469 -453.16686 0 2166000 -453.16686 -453.16686 -0.17071234 -0.19076551 0.096891219 -0.41826272 -453.16686 0 2166100 -453.16686 -453.16686 0.032489613 0.020970507 0.021112801 0.055385529 -453.16686 0 2166200 -453.16686 -453.16686 -0.0086690941 0.0013181366 -0.010791502 -0.016533917 -453.16686 0 2166300 -453.16686 -453.16686 -0.0040295618 0.000480654 -0.0056413181 -0.0069280213 -453.16686 0 2166400 -453.16686 -453.16686 -0.0032044439 -0.0026207015 -0.0032165573 -0.0037760729 -453.16686 0 2166500 -453.16686 -453.16686 -0.0011867916 -0.0010491722 -0.0011425236 -0.001368679 -453.16686 0 2166600 -453.16686 -453.16686 2.2100701e-05 1.4956161e-05 1.9832551e-05 3.1513389e-05 -453.16686 0 2166700 -453.16686 -453.16686 9.470084e-09 -8.5893137e-09 -1.405725e-07 1.7757207e-07 -453.16686 0 2166711 -453.16686 -453.16686 -1.1536971e-08 -1.0330258e-08 -1.3591574e-08 -1.0689082e-08 -453.16686 0 Loop time of 1.07792 on 1 procs for 1295 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.166428117 -453.166864729 -453.166864729 Force two-norm initial, final = 0.483526 2.74699e-11 Force max component initial, final = 0.436023 1.44326e-11 Final line search alpha, max atom move = 1 1.44326e-11 Iterations, force evaluations = 1295 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84182 | 0.84182 | 0.84182 | 0.0 | 78.10 Neigh | 0.098048 | 0.098048 | 0.098048 | 0.0 | 9.10 Comm | 0.037327 | 0.037327 | 0.037327 | 0.0 | 3.46 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.11 Other | | 0.09928 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 252 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2166711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2166711 -453.15447 -453.15447 -107.6937 -4.4142498 -221.99669 -96.670144 -453.15447 0 2166800 -453.15717 -453.15717 -43.098059 -18.749526 -10.522864 -100.02179 -453.15717 0 2166900 -453.15833 -453.15833 128.00573 70.059841 61.952398 252.00494 -453.15833 0 2167000 -453.1588 -453.1588 -15.212299 -11.926491 -11.860734 -21.849673 -453.1588 0 2167100 -453.15898 -453.15898 5.5902242 -5.9211287 -4.7129175 27.404719 -453.15898 0 2167200 -453.15903 -453.15903 3.8894576 0.35904347 2.5534657 8.7558637 -453.15903 0 2167300 -453.15908 -453.15908 3.693572 5.7621874 5.8977496 -0.57922097 -453.15908 0 2167400 -453.15908 -453.15908 1.1670986 1.7524001 1.7008961 0.047999433 -453.15908 0 2167500 -453.15909 -453.15909 1.459769 -1.1761855 -0.81238121 6.3678736 -453.15909 0 2167600 -453.15909 -453.15909 -9.75318 -8.8676967 -8.2899881 -12.101855 -453.15909 0 2167700 -453.1591 -453.1591 -0.0039318764 0.077328731 -0.076725443 -0.012398917 -453.1591 0 2167800 -453.1591 -453.1591 -0.23507089 -0.41794134 -0.21805179 -0.069219547 -453.1591 0 2167900 -453.1591 -453.1591 0.021899688 -0.00095123671 0.072319697 -0.0056693949 -453.1591 0 2167971 -453.1591 -453.1591 -0.0030648106 -0.001319555 -0.0053870511 -0.0024878259 -453.1591 0 Loop time of 1.31587 on 1 procs for 1260 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 = -453.154468133 -453.159103475 -453.159103475 Force two-norm initial, final = 0.265338 6.6352e-06 Force max component initial, final = 0.235679 5.71633e-06 Final line search alpha, max atom move = 1 5.71633e-06 Iterations, force evaluations = 1260 2539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81907 | 0.81907 | 0.81907 | 0.0 | 62.25 Neigh | 0.34402 | 0.34402 | 0.34402 | 0.0 | 26.14 Comm | 0.053538 | 0.053538 | 0.053538 | 0.0 | 4.07 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.09 Other | | 0.09781 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 842 Dangerous builds = 658 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2167971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2167971 -453.1568 -453.1568 103.37604 248.32272 -179.61434 241.41975 -453.1568 0 2168000 -453.15699 -453.15699 8.3099812 30.861212 5.4263619 -11.35763 -453.15699 0 2168100 -453.15701 -453.15701 -7.2359914 -5.0203431 -5.5667895 -11.120842 -453.15701 0 2168200 -453.15701 -453.15701 0.0093482516 -0.46600281 -0.38770315 0.88175072 -453.15701 0 2168300 -453.15701 -453.15701 -1.3025227 -1.1790235 -1.2728066 -1.455738 -453.15701 0 2168400 -453.15701 -453.15701 0.1810368 0.31828008 0.68685656 -0.46202624 -453.15701 0 2168500 -453.15701 -453.15701 0.24570614 0.53320429 0.25701126 -0.053097128 -453.15701 0 2168600 -453.15701 -453.15701 0.62675379 -0.51533425 2.4264607 -0.030865112 -453.15701 0 2168700 -453.15701 -453.15701 -0.4594026 -0.26544138 -0.31373131 -0.79903511 -453.15701 0 2168800 -453.15703 -453.15703 11.643706 5.8585307 13.136571 15.936016 -453.15703 0 2168900 -453.1571 -453.1571 -4.671995 -7.1318324 -7.1626214 0.2784687 -453.1571 0 2169000 -453.1571 -453.1571 0.77430033 0.95954127 1.2253152 0.13804449 -453.1571 0 2169100 -453.1571 -453.1571 -0.10963652 -0.1353631 -0.081317435 -0.11222902 -453.1571 0 2169200 -453.1571 -453.1571 -0.10244336 -0.10260843 -0.13635669 -0.068364957 -453.1571 0 2169257 -453.1571 -453.1571 0.0070918694 0.0076691509 0.0024044798 0.011201977 -453.1571 0 Loop time of 1.2796 on 1 procs for 1286 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 = -453.156804555 -453.157097441 -453.157097441 Force two-norm initial, final = 0.415347 1.96649e-05 Force max component initial, final = 0.263526 1.18869e-05 Final line search alpha, max atom move = 1 1.18869e-05 Iterations, force evaluations = 1286 2571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9499 | 0.9499 | 0.9499 | 0.0 | 74.23 Neigh | 0.18019 | 0.18019 | 0.18019 | 0.0 | 14.08 Comm | 0.042499 | 0.042499 | 0.042499 | 0.0 | 3.32 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.10 Other | | 0.1056 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 258 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2169257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2169257 -453.15462 -453.15462 242.17637 428.00112 -126.43539 424.9634 -453.15462 0 2169300 -453.16014 -453.16014 248.22607 269.03937 264.08696 211.55188 -453.16014 0 2169400 -453.16155 -453.16155 -38.622151 -36.090259 -35.027208 -44.748985 -453.16155 0 2169500 -453.16192 -453.16192 -61.011294 -90.196131 -92.679368 -0.15838406 -453.16192 0 2169600 -453.16219 -453.16219 2.8947116 -0.75241606 -0.50042369 9.9369746 -453.16219 0 2169700 -453.16229 -453.16229 -54.189719 -46.939085 -47.266287 -68.363785 -453.16229 0 2169800 -453.16229 -453.16229 -3.6774313 -1.917121 -1.0791809 -8.0359921 -453.16229 0 2169900 -453.16229 -453.16229 0.12147291 0.090402196 0.22093388 0.05308266 -453.16229 0 2170000 -453.16229 -453.16229 -0.046354406 -0.095596471 -0.049277782 0.0058110337 -453.16229 0 2170100 -453.16229 -453.16229 0.01336439 -0.0037065578 0.0064000727 0.037399654 -453.16229 0 2170200 -453.16229 -453.16229 0.0080478125 0.0023981329 -0.011926978 0.033672282 -453.16229 0 2170300 -453.16229 -453.16229 0.018792425 0.030329523 0.020203862 0.0058438897 -453.16229 0 2170400 -453.16229 -453.16229 0.0029808262 0.0031590196 0.0014261867 0.0043572724 -453.16229 0 2170500 -453.16229 -453.16229 0.00021560509 0.00016379957 0.00034340728 0.00013960844 -453.16229 0 2170600 -453.16229 -453.16229 4.268137e-06 -1.3582976e-06 5.5473495e-06 8.615359e-06 -453.16229 0 2170700 -453.16229 -453.16229 -6.0296887e-08 5.5328839e-07 -8.1439488e-07 8.0215834e-08 -453.16229 0 2170800 -453.16229 -453.16229 -2.8985874e-08 -5.3161396e-08 3.704316e-08 -7.0839385e-08 -453.16229 0 2170839 -453.16229 -453.16229 6.266977e-09 9.9110159e-09 4.2952767e-09 4.5946383e-09 -453.16229 0 Loop time of 1.62483 on 1 procs for 1582 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 = -453.154619546 -453.162293703 -453.162293703 Force two-norm initial, final = 0.666504 1.59022e-11 Force max component initial, final = 0.454225 1.05212e-11 Final line search alpha, max atom move = 1 1.05212e-11 Iterations, force evaluations = 1582 3200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1868 | 1.1868 | 1.1868 | 0.0 | 73.04 Neigh | 0.24252 | 0.24252 | 0.24252 | 0.0 | 14.93 Comm | 0.055327 | 0.055327 | 0.055327 | 0.0 | 3.41 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.10 Other | | 0.1383 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 600 Dangerous builds = 477 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2170839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2170839 -453.15466 -453.15466 -33.144069 255.22931 -124.70558 -229.95594 -453.15466 0 2170900 -453.15518 -453.15518 11.090107 20.5896 15.90082 -3.2200982 -453.15518 0 2171000 -453.1552 -453.1552 -6.3164854 -4.0214405 -4.29896 -10.629056 -453.1552 0 2171100 -453.15521 -453.15521 -0.90760768 -1.3555274 -1.1803537 -0.18694184 -453.15521 0 2171200 -453.15522 -453.15522 -0.31444191 0.109585 0.054708703 -1.1076194 -453.15522 0 2171300 -453.15522 -453.15522 -0.017700381 0.055319699 0.10599327 -0.21441411 -453.15522 0 2171400 -453.15522 -453.15522 -0.1559681 -0.16770034 -0.14468539 -0.15551858 -453.15522 0 2171500 -453.15522 -453.15522 -0.053963329 -0.11503868 -0.14941036 0.10255905 -453.15522 0 2171600 -453.15522 -453.15522 0.015462796 0.024955697 0.010001215 0.011431474 -453.15522 0 2171671 -453.15522 -453.15522 -0.0037809409 -0.001616111 -0.0051726886 -0.004554023 -453.15522 0 Loop time of 1.01677 on 1 procs for 832 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 = -453.15466244 -453.155221331 -453.155221331 Force two-norm initial, final = 0.398652 1.10152e-05 Force max component initial, final = 0.270951 5.49207e-06 Final line search alpha, max atom move = 1 5.49207e-06 Iterations, force evaluations = 832 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71776 | 0.71776 | 0.71776 | 0.0 | 70.59 Neigh | 0.16467 | 0.16467 | 0.16467 | 0.0 | 16.20 Comm | 0.028064 | 0.028064 | 0.028064 | 0.0 | 2.76 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.08 Other | | 0.1053 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 246 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2171671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2171671 -453.12372 -453.12372 204.04184 354.74702 -18.777274 276.15578 -453.12372 0 2171700 -453.12549 -453.12549 -108.3583 -118.67886 -53.017396 -153.37865 -453.12549 0 2171800 -453.12676 -453.12676 42.836454 90.189263 49.665207 -11.345108 -453.12676 0 2171900 -453.1269 -453.1269 4.3620435 -4.0095326 3.1739402 13.921723 -453.1269 0 2172000 -453.12698 -453.12698 -23.218498 -31.690049 -31.203234 -6.7622115 -453.12698 0 2172100 -453.12702 -453.12702 -9.7891882 -9.9218038 -18.411008 -1.0347526 -453.12702 0 2172200 -453.12703 -453.12703 2.1498135 -1.2987173 -0.8541776 8.6023355 -453.12703 0 2172300 -453.12704 -453.12704 7.6478847 -11.086142 11.303774 22.726022 -453.12704 0 2172400 -453.12705 -453.12705 0.42052641 9.0559243 6.961825 -14.75617 -453.12705 0 2172500 -453.12706 -453.12706 4.8802766 2.6926431 3.2099497 8.738237 -453.12706 0 2172600 -453.12707 -453.12707 3.0658882 3.3113309 4.149888 1.7364458 -453.12707 0 2172700 -453.12707 -453.12707 -1.2806013 -0.93431092 -0.97334348 -1.9341495 -453.12707 0 2172800 -453.12707 -453.12707 -0.87264668 -0.97089906 -0.84251341 -0.80452758 -453.12707 0 2172900 -453.12707 -453.12707 0.13608733 0.10808405 0.16540027 0.13477768 -453.12707 0 2173000 -453.12707 -453.12707 -0.0064725419 0.0022335765 -0.010258102 -0.0113931 -453.12707 0 2173090 -453.12707 -453.12707 0.00092026368 0.0093748715 -0.0071024319 0.00048835151 -453.12707 0 Loop time of 1.65527 on 1 procs for 1419 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 = -453.123722438 -453.127073037 -453.127073037 Force two-norm initial, final = 0.503436 1.326e-05 Force max component initial, final = 0.376614 9.95719e-06 Final line search alpha, max atom move = 1 9.95719e-06 Iterations, force evaluations = 1419 2883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1264 | 1.1264 | 1.1264 | 0.0 | 68.05 Neigh | 0.32334 | 0.32334 | 0.32334 | 0.0 | 19.53 Comm | 0.05769 | 0.05769 | 0.05769 | 0.0 | 3.49 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.02 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.09 Other | | 0.1462 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 782 Dangerous builds = 587 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2173090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2173090 -453.07591 -453.07591 310.38309 332.12462 74.973428 524.05121 -453.07591 0 2173100 -453.07806 -453.07806 4.4262028 -34.654056 -26.132159 74.064823 -453.07806 0 2173200 -453.07861 -453.07861 -2.8357454 0.64778766 2.5097407 -11.664765 -453.07861 0 2173300 -453.07864 -453.07864 33.216532 25.76067 28.562058 45.326868 -453.07864 0 2173400 -453.07865 -453.07865 -4.2611334 4.5726311 0.28421371 -17.640245 -453.07865 0 2173500 -453.07866 -453.07866 -5.1905115 -2.5915252 -20.633192 7.6531824 -453.07866 0 2173600 -453.07867 -453.07867 0.302474 -0.41033156 1.7943447 -0.47659112 -453.07867 0 2173700 -453.07867 -453.07867 -0.42025448 -1.0432522 0.88152052 -1.0990318 -453.07867 0 2173800 -453.07867 -453.07867 -0.34472909 0.015232564 -0.56902952 -0.48039031 -453.07867 0 2173900 -453.07867 -453.07867 0.046146293 0.063309972 0.019373394 0.055755512 -453.07867 0 2173969 -453.07867 -453.07867 -0.0022325629 -0.0021602507 -0.0016650232 -0.0028724147 -453.07867 0 Loop time of 1.2813 on 1 procs for 879 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 = -453.075906408 -453.078668872 -453.078668872 Force two-norm initial, final = 0.695016 1.06274e-05 Force max component initial, final = 0.55652 3.52734e-06 Final line search alpha, max atom move = 1 3.52734e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87562 | 0.87562 | 0.87562 | 0.0 | 68.34 Neigh | 0.2273 | 0.2273 | 0.2273 | 0.0 | 17.74 Comm | 0.079259 | 0.079259 | 0.079259 | 0.0 | 6.19 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.08 Other | | 0.0979 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 392 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2173969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2173969 -453.00705 -453.00705 336.32402 291.13614 108.28075 609.55518 -453.00705 0 2174000 -453.01059 -453.01059 34.413438 -7.519533 45.575129 65.184718 -453.01059 0 2174100 -453.01094 -453.01094 12.547572 11.739009 13.487478 12.41623 -453.01094 0 2174200 -453.01102 -453.01102 -1.0970661 -0.15537121 -0.56562971 -2.5701974 -453.01102 0 2174300 -453.01103 -453.01103 0.14692497 -0.84506283 -0.48140322 1.767241 -453.01103 0 2174400 -453.01104 -453.01104 -4.9142991 -5.0513459 -5.9651723 -3.726379 -453.01104 0 2174500 -453.01104 -453.01104 -0.3931873 0.51807927 -0.25798419 -1.439657 -453.01104 0 2174600 -453.01104 -453.01104 0.44066055 0.96633481 0.55154614 -0.19589931 -453.01104 0 2174700 -453.01104 -453.01104 -0.13018115 -0.29603587 -0.3237624 0.22925481 -453.01104 0 2174800 -453.01104 -453.01104 -0.044567994 -0.13956719 -0.1327918 0.13865501 -453.01104 0 2174900 -453.01104 -453.01104 -0.068832713 -0.045108643 -0.09653136 -0.064858134 -453.01104 0 2175000 -453.01104 -453.01104 0.024873525 -0.070794454 0.014721262 0.13069377 -453.01104 0 2175100 -453.01104 -453.01104 -0.0036397016 -0.014289983 -0.012471014 0.015841892 -453.01104 0 2175200 -453.01104 -453.01104 -0.0033311334 -0.0077911622 -0.0039213493 0.0017191112 -453.01104 0 2175300 -453.01104 -453.01104 -0.0023660799 -0.0025114182 -0.00048112645 -0.004105695 -453.01104 0 2175400 -453.01104 -453.01104 0.0093925784 0.0065176114 0.012058379 0.009601745 -453.01104 0 2175412 -453.01104 -453.01104 -0.002660797 -0.0038819107 0.00033482595 -0.0044353062 -453.01104 0 Loop time of 1.56836 on 1 procs for 1443 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 = -453.007045334 -453.011041896 -453.011041896 Force two-norm initial, final = 0.766384 6.31908e-06 Force max component initial, final = 0.647433 4.71016e-06 Final line search alpha, max atom move = 1 4.71016e-06 Iterations, force evaluations = 1443 2894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1791 | 1.1791 | 1.1791 | 0.0 | 75.18 Neigh | 0.18473 | 0.18473 | 0.18473 | 0.0 | 11.78 Comm | 0.059521 | 0.059521 | 0.059521 | 0.0 | 3.80 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0015776 | 0.0015776 | 0.0015776 | 0.0 | 0.10 Other | | 0.1431 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 286 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2175412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2175412 -452.92657 -452.92657 544.89289 333.11971 291.07538 1010.4836 -452.92657 0 2175500 -452.93274 -452.93274 -0.17820481 14.29369 -9.3778052 -5.4504996 -452.93274 0 2175600 -452.93279 -452.93279 -0.0012483891 -3.0205974 -0.30410054 3.3209527 -452.93279 0 2175700 -452.93279 -452.93279 -0.55940412 -1.4907834 -1.5192199 1.331791 -452.93279 0 2175800 -452.9328 -452.9328 0.086362457 0.0064975884 -0.23930213 0.49189191 -452.9328 0 2175900 -452.9328 -452.9328 -0.072537306 0.19347164 0.12481992 -0.53590348 -452.9328 0 2176000 -452.9328 -452.9328 -0.0019631744 -0.0082628045 0.019832057 -0.017458776 -452.9328 0 2176100 -452.9328 -452.9328 0.001308922 0.012914624 -0.0072183199 -0.0017695381 -452.9328 0 2176200 -452.9328 -452.9328 -0.0049486366 -0.00215198 -0.0050600096 -0.0076339202 -452.9328 0 2176300 -452.9328 -452.9328 -0.0003755584 0.0011239501 -0.00040679464 -0.0018438307 -452.9328 0 2176400 -452.9328 -452.9328 -0.00043467236 -0.00012239019 -0.00037296674 -0.00080866014 -452.9328 0 2176500 -452.9328 -452.9328 -6.0753067e-05 -4.2245489e-05 -7.7719515e-05 -6.2294196e-05 -452.9328 0 2176600 -452.9328 -452.9328 1.1858456e-08 -1.9744956e-08 3.1912768e-08 2.3407557e-08 -452.9328 0 2176700 -452.9328 -452.9328 -2.4547469e-09 -1.7787695e-09 -6.7737851e-11 -5.5177333e-09 -452.9328 0 2176761 -452.9328 -452.9328 2.6625732e-10 5.5230104e-09 3.2660562e-09 -7.9902946e-09 -452.9328 0 Loop time of 1.25277 on 1 procs for 1349 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 = -452.926572154 -452.932796878 -452.932796878 Force two-norm initial, final = 1.20902 1.1329e-11 Force max component initial, final = 1.07354 8.48822e-12 Final line search alpha, max atom move = 1 8.48822e-12 Iterations, force evaluations = 1349 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98018 | 0.98018 | 0.98018 | 0.0 | 78.24 Neigh | 0.10972 | 0.10972 | 0.10972 | 0.0 | 8.76 Comm | 0.042931 | 0.042931 | 0.042931 | 0.0 | 3.43 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.12 Other | | 0.1183 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 254 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2176761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2176761 -452.84813 -452.84813 850.58013 847.61242 555.44153 1148.6864 -452.84813 0 2176800 -452.85549 -452.85549 -0.41798366 -12.800172 -12.141809 23.688029 -452.85549 0 2176900 -452.85599 -452.85599 30.148647 30.032653 29.941098 30.472189 -452.85599 0 2177000 -452.85601 -452.85601 4.8711488 5.8785771 6.3249424 2.409927 -452.85601 0 2177100 -452.85601 -452.85601 6.482786 3.3133456 10.936457 5.1985559 -452.85601 0 2177200 -452.85601 -452.85601 0.39101327 1.2327266 0.42068799 -0.48037478 -452.85601 0 2177300 -452.85601 -452.85601 -0.0068082431 -0.0091123148 -0.0034196052 -0.0078928093 -452.85601 0 2177400 -452.85601 -452.85601 0.00015733084 0.00030625152 -0.0010711348 0.0012368758 -452.85601 0 2177500 -452.85601 -452.85601 0.00023597059 -0.00018192221 0.00056719056 0.00032264343 -452.85601 0 2177518 -452.85601 -452.85601 -6.9017062e-07 3.2464633e-06 -4.8863531e-06 -4.3062205e-07 -452.85601 0 Loop time of 0.742254 on 1 procs for 757 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 = -452.848128211 -452.85600737 -452.85600737 Force two-norm initial, final = 1.66696 2.04261e-08 Force max component initial, final = 1.22069 5.19473e-09 Final line search alpha, max atom move = 1 5.19473e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54731 | 0.54731 | 0.54731 | 0.0 | 73.74 Neigh | 0.10144 | 0.10144 | 0.10144 | 0.0 | 13.67 Comm | 0.02675 | 0.02675 | 0.02675 | 0.0 | 3.60 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.11 Other | | 0.06576 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 230 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2177518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2177518 -452.78001 -452.78001 521.79105 336.88914 289.16811 939.31589 -452.78001 0 2177600 -452.78504 -452.78504 29.968343 8.6250275 41.57007 39.709932 -452.78504 0 2177700 -452.78509 -452.78509 -0.07533347 -1.5686449 -1.4514335 2.794078 -452.78509 0 2177800 -452.78509 -452.78509 -0.21422312 -0.65984725 -0.92075236 0.93793026 -452.78509 0 2177900 -452.78509 -452.78509 0.43289929 0.39051763 0.58123312 0.32694713 -452.78509 0 2177965 -452.78509 -452.78509 0.0051659729 0.0078687375 0.0072847945 0.00034438664 -452.78509 0 Loop time of 0.462483 on 1 procs for 447 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 = -452.780007879 -452.785094245 -452.785094245 Force two-norm initial, final = 1.14143 2.46183e-05 Force max component initial, final = 0.998598 8.36845e-06 Final line search alpha, max atom move = 1 8.36845e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31795 | 0.31795 | 0.31795 | 0.0 | 68.75 Neigh | 0.085894 | 0.085894 | 0.085894 | 0.0 | 18.57 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 3.96 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.10 Other | | 0.03979 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 198 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2177965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2177965 -452.70793 -452.70793 347.79966 73.049426 165.72234 804.62721 -452.70793 0 2178000 -452.71136 -452.71136 28.950842 -13.865748 69.736937 30.981337 -452.71136 0 2178100 -452.71155 -452.71155 -11.090077 -15.482378 -7.6182582 -10.169595 -452.71155 0 2178200 -452.71162 -452.71162 3.1391385 3.3244151 3.2354505 2.8575499 -452.71162 0 2178300 -452.71162 -452.71162 -2.6521213 -4.6416343 -3.2832099 -0.031519642 -452.71162 0 2178400 -452.71162 -452.71162 -0.84161173 -0.50228956 -1.9727048 -0.049840796 -452.71162 0 2178500 -452.71162 -452.71162 1.6227657 1.9056603 1.3066885 1.6559482 -452.71162 0 2178600 -452.71162 -452.71162 -0.020100193 0.020537125 -0.022043255 -0.058794449 -452.71162 0 2178700 -452.71162 -452.71162 0.000209067 0.0030677653 -0.0035776063 0.0011370419 -452.71162 0 2178800 -452.71162 -452.71162 0.00033216631 0.00058080221 -0.00057901684 0.00099471356 -452.71162 0 2178801 -452.71162 -452.71162 0.00011029425 0.0022752953 -1.8550954e-05 -0.0019258616 -452.71162 0 Loop time of 0.782813 on 1 procs for 836 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 = -452.707925102 -452.711617411 -452.711617411 Force two-norm initial, final = 0.909682 3.27828e-06 Force max component initial, final = 0.855651 2.4205e-06 Final line search alpha, max atom move = 1 2.4205e-06 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59521 | 0.59521 | 0.59521 | 0.0 | 76.03 Neigh | 0.085034 | 0.085034 | 0.085034 | 0.0 | 10.86 Comm | 0.027958 | 0.027958 | 0.027958 | 0.0 | 3.57 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.11 Other | | 0.07353 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 181 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2178801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2178801 -452.63647 -452.63647 313.52496 53.037174 154.36788 733.16982 -452.63647 0 2178900 -452.63942 -452.63942 -13.776052 14.580704 26.606947 -82.515807 -452.63942 0 2179000 -452.63945 -452.63945 -18.261483 -0.24573831 -18.07347 -36.46524 -452.63945 0 2179100 -452.63945 -452.63945 0.85333553 -4.0816731 -5.3481143 11.989794 -452.63945 0 2179200 -452.63945 -452.63945 1.3440254 1.136408 0.99795979 1.8977086 -452.63945 0 2179300 -452.63946 -452.63946 -0.076515312 -0.061547125 0.053679913 -0.22167873 -452.63946 0 2179400 -452.63946 -452.63946 -0.038355361 -0.070388249 0.058179416 -0.10285725 -452.63946 0 2179500 -452.63946 -452.63946 -0.0076025542 -0.011659428 -0.002291302 -0.0088569326 -452.63946 0 2179600 -452.63946 -452.63946 -6.1409964e-06 0.0003141217 -0.00034353008 1.0985394e-05 -452.63946 0 2179700 -452.63946 -452.63946 3.9124232e-07 3.9331417e-07 3.9518496e-07 3.8522784e-07 -452.63946 0 2179800 -452.63946 -452.63946 -1.3343973e-08 -4.3034407e-08 9.1389571e-09 -6.1364702e-09 -452.63946 0 2179824 -452.63946 -452.63946 3.1257895e-09 1.1206579e-08 7.7679929e-09 -9.5972029e-09 -452.63946 0 Loop time of 0.974084 on 1 procs for 1023 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 = -452.636470521 -452.639455308 -452.639455308 Force two-norm initial, final = 0.827867 1.81105e-11 Force max component initial, final = 0.779821 1.19237e-11 Final line search alpha, max atom move = 1 1.19237e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73391 | 0.73391 | 0.73391 | 0.0 | 75.34 Neigh | 0.1073 | 0.1073 | 0.1073 | 0.0 | 11.02 Comm | 0.044226 | 0.044226 | 0.044226 | 0.0 | 4.54 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.11 Other | | 0.08739 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 234 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2179824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2179824 -452.56944 -452.56944 276.26902 36.251669 150.99904 641.55635 -452.56944 0 2179900 -452.57163 -452.57163 -39.30424 -28.237324 -42.938128 -46.737268 -452.57163 0 2180000 -452.57167 -452.57167 -0.78603663 1.8568248 -2.6195479 -1.5953868 -452.57167 0 2180100 -452.57168 -452.57168 5.1122718 7.7362183 4.9317896 2.6688075 -452.57168 0 2180200 -452.57168 -452.57168 -0.13133393 0.046420474 0.27400265 -0.71442492 -452.57168 0 2180300 -452.57168 -452.57168 -0.45751062 -1.1380188 -0.19558653 -0.038926478 -452.57168 0 2180400 -452.57168 -452.57168 0.35110391 0.31968018 0.28409364 0.44953789 -452.57168 0 2180500 -452.57168 -452.57168 -0.058056289 -0.068267228 0.00021390337 -0.10611554 -452.57168 0 2180590 -452.57168 -452.57168 -0.00030097256 -0.0030092371 -0.0032764498 0.0053827692 -452.57168 0 Loop time of 0.769872 on 1 procs for 766 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 = -452.56944336 -452.571681174 -452.571681174 Force two-norm initial, final = 0.72679 7.46412e-06 Force max component initial, final = 0.682507 5.72567e-06 Final line search alpha, max atom move = 1 5.72567e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55193 | 0.55193 | 0.55193 | 0.0 | 71.69 Neigh | 0.12531 | 0.12531 | 0.12531 | 0.0 | 16.28 Comm | 0.02597 | 0.02597 | 0.02597 | 0.0 | 3.37 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.10 Other | | 0.06573 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 222 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2180590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180590 -452.50904 -452.50904 250.76952 30.345986 175.25847 546.70409 -452.50904 0 2180600 -452.51028 -452.51028 -30.850085 -221.4298 -19.780448 148.66 -452.51028 0 2180700 -452.51063 -452.51063 -0.23030232 -5.6885947 -5.8489537 10.846642 -452.51063 0 2180800 -452.51065 -452.51065 6.8259104 12.908427 3.7872989 3.7820056 -452.51065 0 2180900 -452.51065 -452.51065 -0.46067634 0.21279592 -0.76148381 -0.83334112 -452.51065 0 2181000 -452.51065 -452.51065 -0.14600251 -0.15023084 -0.13610827 -0.15166841 -452.51065 0 2181100 -452.51065 -452.51065 0.030742745 0.038804663 0.021314628 0.032108944 -452.51065 0 2181200 -452.51065 -452.51065 0.016373083 0.0099071281 0.0049027389 0.034309382 -452.51065 0 2181300 -452.51065 -452.51065 -0.065242664 -0.035740033 -0.05837686 -0.1016111 -452.51065 0 2181400 -452.51065 -452.51065 -0.038693369 -0.0059257962 -0.050841103 -0.059313207 -452.51065 0 2181500 -452.51065 -452.51065 -0.0021615968 -0.0028753859 -0.0025023879 -0.0011070165 -452.51065 0 2181600 -452.51065 -452.51065 -0.00011854598 8.7177505e-05 0.00020717915 -0.00064999459 -452.51065 0 2181700 -452.51065 -452.51065 3.5216904e-07 3.2195117e-07 2.5441816e-07 4.8013778e-07 -452.51065 0 2181800 -452.51065 -452.51065 7.5755724e-08 7.8358856e-08 7.8534499e-08 7.0373818e-08 -452.51065 0 2181803 -452.51065 -452.51065 3.2281093e-09 1.4284649e-09 2.5055976e-09 5.7502655e-09 -452.51065 0 Loop time of 1.06469 on 1 procs for 1213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.509035799 -452.510647296 -452.510647296 Force two-norm initial, final = 0.63176 8.97009e-12 Force max component initial, final = 0.581698 6.11788e-12 Final line search alpha, max atom move = 1 6.11788e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82888 | 0.82888 | 0.82888 | 0.0 | 77.85 Neigh | 0.09428 | 0.09428 | 0.09428 | 0.0 | 8.86 Comm | 0.037207 | 0.037207 | 0.037207 | 0.0 | 3.49 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.12 Other | | 0.1027 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15507 ave 15507 max 15507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15507 Ave neighs/atom = 133.681 Neighbor list builds = 224 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2181803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2181803 -452.4575 -452.4575 263.88737 53.777263 266.50546 471.37939 -452.4575 0 2181900 -452.45871 -452.45871 -0.36944874 -5.7367527 -6.0939053 10.722312 -452.45871 0 2182000 -452.45873 -452.45873 -1.5266236 -3.6183306 0.14452675 -1.106067 -452.45873 0 2182100 -452.45873 -452.45873 0.15412165 0.049718029 0.084875414 0.3277715 -452.45873 0 2182200 -452.45873 -452.45873 -0.20645495 -0.25141677 -0.09400072 -0.27394736 -452.45873 0 2182300 -452.45873 -452.45873 0.028264929 0.020518735 0.033949493 0.03032656 -452.45873 0 2182400 -452.45873 -452.45873 0.01753548 -0.0091252049 0.011495719 0.050235926 -452.45873 0 2182500 -452.45873 -452.45873 0.0057557486 0.015231927 0.032583184 -0.030547865 -452.45873 0 2182600 -452.45873 -452.45873 -0.0012983467 0.0040767369 -0.0050571542 -0.0029146227 -452.45873 0 2182700 -452.45873 -452.45873 -4.2777059e-06 -6.5332384e-06 2.8033056e-06 -9.1031847e-06 -452.45873 0 2182800 -452.45873 -452.45873 -1.5627065e-07 8.8549689e-08 -6.3664434e-07 7.9282714e-08 -452.45873 0 2182900 -452.45873 -452.45873 8.0611571e-08 1.2799096e-07 5.299227e-08 6.0851482e-08 -452.45873 0 2182965 -452.45873 -452.45873 1.6410047e-09 -6.4703971e-09 2.6584342e-09 8.734977e-09 -452.45873 0 Loop time of 1.05822 on 1 procs for 1162 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 = -452.457495762 -452.458726982 -452.458726982 Force two-norm initial, final = 0.594763 1.56378e-11 Force max component initial, final = 0.50163 9.2956e-12 Final line search alpha, max atom move = 1 9.2956e-12 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8502 | 0.8502 | 0.8502 | 0.0 | 80.34 Neigh | 0.067954 | 0.067954 | 0.067954 | 0.0 | 6.42 Comm | 0.035518 | 0.035518 | 0.035518 | 0.0 | 3.36 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.11 Other | | 0.1031 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15531 ave 15531 max 15531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15531 Ave neighs/atom = 133.888 Neighbor list builds = 148 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2182965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2182965 -452.41865 -452.41865 380.63202 173.77065 505.56675 462.55867 -452.41865 0 2183000 -452.41976 -452.41976 -5.7109819 5.7031185 -0.60976051 -22.226304 -452.41976 0 2183100 -452.41984 -452.41984 -1.3894146 5.5470232 -2.8308373 -6.8844296 -452.41984 0 2183200 -452.41984 -452.41984 1.6054033 1.6535441 2.1587227 1.0039431 -452.41984 0 2183300 -452.41984 -452.41984 -0.065400212 0.24916348 -0.44308771 -0.0022764129 -452.41984 0 2183400 -452.41984 -452.41984 -0.037192069 -0.016765571 -0.041000133 -0.053810503 -452.41984 0 2183500 -452.41984 -452.41984 -0.004448187 0.014822336 -0.021799959 -0.0063669375 -452.41984 0 2183600 -452.41984 -452.41984 7.4105051e-06 0.00046407541 -0.00043943871 -2.4051894e-06 -452.41984 0 2183654 -452.41984 -452.41984 0.00058994676 0.00054855682 0.00052910791 0.00069217553 -452.41984 0 Loop time of 0.623871 on 1 procs for 689 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.418648744 -452.419842321 -452.419842321 Force two-norm initial, final = 0.764281 1.10173e-06 Force max component initial, final = 0.538102 7.36806e-07 Final line search alpha, max atom move = 1 7.36806e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48267 | 0.48267 | 0.48267 | 0.0 | 77.37 Neigh | 0.046844 | 0.046844 | 0.046844 | 0.0 | 7.51 Comm | 0.035983 | 0.035983 | 0.035983 | 0.0 | 5.77 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.11 Other | | 0.05753 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 104 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 : 2183654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2183654 -452.39497 -452.39497 290.85756 408.075 144.34355 320.15412 -452.39497 0 2183700 -452.39558 -452.39558 -30.704776 -10.136825 -3.9060087 -78.071495 -452.39558 0 2183800 -452.39562 -452.39562 -8.0044506 -12.283902 -10.334285 -1.3951655 -452.39562 0 2183900 -452.39562 -452.39562 0.67469111 -0.14789756 0.64226983 1.529701 -452.39562 0 2184000 -452.39562 -452.39562 -0.84462993 -1.189069 0.21157939 -1.5564001 -452.39562 0 2184100 -452.39562 -452.39562 0.1039253 0.085194404 0.13197953 0.094601978 -452.39562 0 2184200 -452.39562 -452.39562 -0.013369285 -0.010799027 -0.020802586 -0.0085062433 -452.39562 0 2184300 -452.39562 -452.39562 -0.00029583246 -0.00066185314 0.0011967286 -0.0014223728 -452.39562 0 2184400 -452.39562 -452.39562 -6.8429516e-05 -6.6160543e-05 -6.5694648e-05 -7.3433357e-05 -452.39562 0 2184473 -452.39562 -452.39562 7.8288126e-09 1.2789923e-07 9.331047e-08 -1.9772326e-07 -452.39562 0 Loop time of 0.719392 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 = -452.394973799 -452.395622548 -452.395622548 Force two-norm initial, final = 0.580568 2.97894e-10 Force max component initial, final = 0.434424 2.10522e-10 Final line search alpha, max atom move = 1 2.10522e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58148 | 0.58148 | 0.58148 | 0.0 | 80.83 Neigh | 0.039639 | 0.039639 | 0.039639 | 0.0 | 5.51 Comm | 0.024298 | 0.024298 | 0.024298 | 0.0 | 3.38 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.12 Other | | 0.07293 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 Neighbor list builds = 88 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 : 2184473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2184473 -452.39206 -452.39206 246.65972 324.21923 210.88289 204.87704 -452.39206 0 2184500 -452.39238 -452.39238 -54.431583 -64.174078 -31.894673 -67.226 -452.39238 0 2184600 -452.3924 -452.3924 2.8447804 0.13803221 -0.36817158 8.7644804 -452.3924 0 2184700 -452.3924 -452.3924 -2.0400253 -1.5278882 -3.0170868 -1.5751009 -452.3924 0 2184800 -452.39241 -452.39241 -0.077011852 0.084035906 -0.035900249 -0.27917121 -452.39241 0 2184900 -452.39241 -452.39241 -0.11895896 -0.32307294 0.083979068 -0.11778301 -452.39241 0 2185000 -452.39241 -452.39241 0.07407871 0.080953086 0.048389471 0.092893573 -452.39241 0 2185100 -452.39241 -452.39241 0.0037499664 0.002962398 0.0038962484 0.0043912529 -452.39241 0 2185181 -452.39241 -452.39241 1.5678847e-05 2.6193982e-05 2.7245704e-05 -6.403144e-06 -452.39241 0 Loop time of 1.15308 on 1 procs for 708 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 = -452.392057006 -452.392405999 -452.392405999 Force two-norm initial, final = 0.470788 1.36466e-07 Force max component initial, final = 0.345216 3.55813e-08 Final line search alpha, max atom move = 1 3.55813e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96554 | 0.96554 | 0.96554 | 0.0 | 83.74 Neigh | 0.061129 | 0.061129 | 0.061129 | 0.0 | 5.30 Comm | 0.034927 | 0.034927 | 0.034927 | 0.0 | 3.03 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.07 Other | | 0.09057 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2185181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2185181 -452.39612 -452.39612 -301.46191 -362.21141 -293.05244 -249.12187 -452.39612 0 2185200 -452.39647 -452.39647 -4.9301878 -16.615036 13.425696 -11.601223 -452.39647 0 2185300 -452.39652 -452.39652 -22.06952 -36.072045 -2.0070215 -28.129493 -452.39652 0 2185400 -452.39653 -452.39653 -3.3118728 -3.4403642 -1.6480378 -4.8472164 -452.39653 0 2185500 -452.39653 -452.39653 -0.25116858 0.14741354 0.11942416 -1.0203434 -452.39653 0 2185600 -452.39653 -452.39653 -0.036688863 -0.010571181 -0.019744693 -0.079750715 -452.39653 0 2185700 -452.39653 -452.39653 0.053151425 0.096092138 0.040573758 0.022788378 -452.39653 0 2185800 -452.39653 -452.39653 0.0077854594 0.013243689 0.00039427464 0.0097184146 -452.39653 0 2185900 -452.39653 -452.39653 -0.00075967981 -0.0035066613 -0.0011536875 0.0023813093 -452.39653 0 2186000 -452.39653 -452.39653 -2.6993998e-06 2.0505764e-05 -2.1943499e-05 -6.6604646e-06 -452.39653 0 2186100 -452.39653 -452.39653 -1.1873567e-07 -3.1462738e-07 -1.3891507e-06 1.3475711e-06 -452.39653 0 2186200 -452.39653 -452.39653 2.7061454e-09 3.4015783e-09 1.8905413e-08 -1.4188555e-08 -452.39653 0 2186275 -452.39653 -452.39653 -1.4146553e-09 2.6703336e-08 -4.1336773e-09 -2.6813625e-08 -452.39653 0 Loop time of 1.12244 on 1 procs for 1094 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 = -452.396123922 -452.3965292 -452.3965292 Force two-norm initial, final = 0.567163 4.12612e-11 Force max component initial, final = 0.385724 2.85484e-11 Final line search alpha, max atom move = 1 2.85484e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88776 | 0.88776 | 0.88776 | 0.0 | 79.09 Neigh | 0.036811 | 0.036811 | 0.036811 | 0.0 | 3.28 Comm | 0.081125 | 0.081125 | 0.081125 | 0.0 | 7.23 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.09 Other | | 0.1156 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 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 : 2186275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2186275 -452.42177 -452.42177 -328.63402 -389.18886 -246.21963 -350.49358 -452.42177 0 2186300 -452.42244 -452.42244 -9.4060684 -26.667046 6.7747403 -8.3258998 -452.42244 0 2186400 -452.42249 -452.42249 -5.3604914 3.0947509 14.715129 -33.891354 -452.42249 0 2186500 -452.42251 -452.42251 -1.3930859 -2.4167373 -0.4924112 -1.2701093 -452.42251 0 2186600 -452.42251 -452.42251 -0.2648068 -0.39417889 0.8670273 -1.2672688 -452.42251 0 2186700 -452.42251 -452.42251 -0.050658981 0.0122484 -0.076011121 -0.088214223 -452.42251 0 2186800 -452.42251 -452.42251 -0.040253323 -0.028549962 -0.049088707 -0.043121301 -452.42251 0 2186900 -452.42251 -452.42251 -0.01602307 0.0050148953 -0.041612984 -0.011471121 -452.42251 0 2187000 -452.42251 -452.42251 0.00082655447 -0.047759682 0.0044092305 0.045830114 -452.42251 0 2187100 -452.42251 -452.42251 0.0014266258 0.00794526 -0.0072241894 0.0035588067 -452.42251 0 2187192 -452.42251 -452.42251 0.00017588397 0.00023716298 1.7854009e-05 0.00027263492 -452.42251 0 Loop time of 0.823228 on 1 procs for 917 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 = -452.421768036 -452.422506266 -452.422506266 Force two-norm initial, final = 0.624293 4.31765e-07 Force max component initial, final = 0.414379 2.90232e-07 Final line search alpha, max atom move = 1 2.90232e-07 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62369 | 0.62369 | 0.62369 | 0.0 | 75.76 Neigh | 0.098557 | 0.098557 | 0.098557 | 0.0 | 11.97 Comm | 0.027872 | 0.027872 | 0.027872 | 0.0 | 3.39 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.11 Other | | 0.07204 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 210 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2187192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2187192 -452.46194 -452.46194 -262.57539 -94.175297 -308.09833 -385.45253 -452.46194 0 2187200 -452.46258 -452.46258 -45.284388 -84.031777 36.890207 -88.711596 -452.46258 0 2187300 -452.4628 -452.4628 -20.354561 -14.512561 7.2739893 -53.825112 -452.4628 0 2187400 -452.46281 -452.46281 2.8541692 -2.5267007 0.64974582 10.439463 -452.46281 0 2187500 -452.46282 -452.46282 1.4932431 -4.5768896 1.4072325 7.6493864 -452.46282 0 2187600 -452.46282 -452.46282 -0.20302202 -0.42378645 -0.42246355 0.23718393 -452.46282 0 2187700 -452.46282 -452.46282 -0.10342951 -0.24034298 -0.21378368 0.14383812 -452.46282 0 2187800 -452.46282 -452.46282 -0.064523206 -0.054977943 -0.13132506 -0.0072666117 -452.46282 0 2187900 -452.46282 -452.46282 -0.0043290997 -0.0084717504 -0.04766738 0.043151831 -452.46282 0 2188000 -452.46282 -452.46282 0.010808344 0.038863799 0.034062155 -0.040500922 -452.46282 0 2188100 -452.46282 -452.46282 0.00032341877 0.00038592075 0.00029827903 0.00028605653 -452.46282 0 2188176 -452.46282 -452.46282 2.0121899e-06 1.5013524e-05 -1.025031e-05 1.273355e-06 -452.46282 0 Loop time of 0.79264 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.461939115 -452.462816013 -452.462816013 Force two-norm initial, final = 0.54613 1.94917e-08 Force max component initial, final = 0.410319 1.59778e-08 Final line search alpha, max atom move = 1 1.59778e-08 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62823 | 0.62823 | 0.62823 | 0.0 | 79.26 Neigh | 0.061781 | 0.061781 | 0.061781 | 0.0 | 7.79 Comm | 0.027054 | 0.027054 | 0.027054 | 0.0 | 3.41 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.03 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.11 Other | | 0.07447 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 161 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2188176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2188176 -452.51401 -452.51401 -274.22019 -45.22995 -304.14978 -473.28085 -452.51401 0 2188200 -452.51504 -452.51504 -41.910739 1.8235596 9.468741 -137.02452 -452.51504 0 2188300 -452.51526 -452.51526 -1.4791872 -2.4553492 -4.5768638 2.5946516 -452.51526 0 2188400 -452.51527 -452.51527 9.8829636 10.129702 12.080761 7.4384276 -452.51527 0 2188500 -452.51528 -452.51528 -0.2784474 -0.40386222 -0.37783773 -0.053642226 -452.51528 0 2188600 -452.51528 -452.51528 0.38290116 0.46052111 0.76689404 -0.078711679 -452.51528 0 2188700 -452.51528 -452.51528 -0.014263314 -0.017312215 -0.026597262 0.0011195344 -452.51528 0 2188800 -452.51528 -452.51528 -0.0023583677 -0.0046250275 0.0088260967 -0.011276172 -452.51528 0 2188888 -452.51528 -452.51528 -0.00092377578 -0.00091253084 -0.00091809839 -0.0009406981 -452.51528 0 Loop time of 0.680899 on 1 procs for 712 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 = -452.514007183 -452.515277406 -452.515277406 Force two-norm initial, final = 0.615616 1.77625e-06 Force max component initial, final = 0.503731 1.00122e-06 Final line search alpha, max atom move = 1 1.00122e-06 Iterations, force evaluations = 712 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49329 | 0.49329 | 0.49329 | 0.0 | 72.45 Neigh | 0.096478 | 0.096478 | 0.096478 | 0.0 | 14.17 Comm | 0.023283 | 0.023283 | 0.023283 | 0.0 | 3.42 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.10 Other | | 0.06706 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 252 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2188888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2188888 -452.57496 -452.57496 -253.84258 -23.347186 -204.9213 -533.25925 -452.57496 0 2188900 -452.57584 -452.57584 -27.340603 7.4230367 160.8193 -250.26415 -452.57584 0 2189000 -452.57656 -452.57656 9.630192 10.032937 9.5697223 9.2879166 -452.57656 0 2189100 -452.57658 -452.57658 -2.8459876 -0.23018077 -1.7237515 -6.5840306 -452.57658 0 2189200 -452.57659 -452.57659 -0.46222412 0.35146615 -0.55568277 -1.1824557 -452.57659 0 2189300 -452.57659 -452.57659 -0.025619502 -0.028234179 -0.088904642 0.040280316 -452.57659 0 2189400 -452.57659 -452.57659 -0.091798686 -0.076276384 -0.068093799 -0.13102587 -452.57659 0 2189500 -452.57659 -452.57659 -0.000426639 -0.00061752178 -0.0017243182 0.001061923 -452.57659 0 2189600 -452.57659 -452.57659 0.00025954945 0.00024622004 0.00027731115 0.00025511717 -452.57659 0 2189700 -452.57659 -452.57659 -1.4202901e-06 -1.3236412e-06 -1.8804171e-06 -1.0568121e-06 -452.57659 0 2189759 -452.57659 -452.57659 -3.0678568e-07 -3.3410834e-08 -5.1535305e-07 -3.7159315e-07 -452.57659 0 Loop time of 0.735743 on 1 procs for 871 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 = -452.57495947 -452.576585619 -452.576585619 Force two-norm initial, final = 0.627442 6.80451e-10 Force max component initial, final = 0.567472 5.48372e-10 Final line search alpha, max atom move = 1 5.48372e-10 Iterations, force evaluations = 871 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56012 | 0.56012 | 0.56012 | 0.0 | 76.13 Neigh | 0.08245 | 0.08245 | 0.08245 | 0.0 | 11.21 Comm | 0.025771 | 0.025771 | 0.025771 | 0.0 | 3.50 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.11 Other | | 0.06644 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 210 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2189759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189759 -452.64224 -452.64224 -268.40516 -29.047704 -175.22237 -600.9454 -452.64224 0 2189800 -452.64426 -452.64426 37.506042 62.733759 -18.233863 68.018231 -452.64426 0 2189900 -452.64442 -452.64442 57.734238 9.2786749 -22.47677 186.40081 -452.64442 0 2190000 -452.64446 -452.64446 0.71263124 -0.3315267 -0.77543883 3.2448592 -452.64446 0 2190100 -452.64446 -452.64446 -0.38964378 -0.92136149 -1.0750134 0.82744358 -452.64446 0 2190200 -452.64446 -452.64446 -0.53679995 -1.0127863 -0.39400718 -0.20360639 -452.64446 0 2190300 -452.64446 -452.64446 -0.023999755 -0.02169009 -0.016517991 -0.033791184 -452.64446 0 2190400 -452.64446 -452.64446 -0.018785046 -0.021556823 -0.028468281 -0.0063300355 -452.64446 0 2190500 -452.64446 -452.64446 -0.0081974434 -0.008799424 -0.0094736676 -0.0063192386 -452.64446 0 2190600 -452.64446 -452.64446 -0.00045239318 0.00023524207 -0.0019592866 0.00036686497 -452.64446 0 2190700 -452.64446 -452.64446 -6.2111034e-06 -3.9215739e-05 3.835383e-05 -1.7771401e-05 -452.64446 0 2190800 -452.64446 -452.64446 -6.2400239e-07 2.5530086e-07 -1.7852057e-06 -3.4210237e-07 -452.64446 0 2190839 -452.64446 -452.64446 -1.3483404e-07 4.9160577e-07 -5.884637e-07 -3.0764419e-07 -452.64446 0 Loop time of 0.918596 on 1 procs for 1080 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 = -452.642237861 -452.644463399 -452.644463399 Force two-norm initial, final = 0.69006 9.56798e-10 Force max component initial, final = 0.639399 6.2603e-10 Final line search alpha, max atom move = 1 6.2603e-10 Iterations, force evaluations = 1080 2169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69112 | 0.69112 | 0.69112 | 0.0 | 75.24 Neigh | 0.11132 | 0.11132 | 0.11132 | 0.0 | 12.12 Comm | 0.032338 | 0.032338 | 0.032338 | 0.0 | 3.52 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.12 Other | | 0.08256 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 269 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2190839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2190839 -452.71197 -452.71197 -331.07516 -67.216464 -173.85318 -752.15582 -452.71197 0 2190900 -452.71633 -452.71633 -83.348676 -82.068078 -81.471338 -86.506611 -452.71633 0 2191000 -452.71679 -452.71679 -83.059339 -74.860217 -73.289954 -101.02785 -452.71679 0 2191100 -452.71691 -452.71691 -3.7673163 -0.41937866 0.8464179 -11.728988 -452.71691 0 2191200 -452.71693 -452.71693 -6.0416327 -6.5298476 -6.5879717 -5.0070787 -452.71693 0 2191300 -452.71694 -452.71694 11.6987 4.2135776 9.6463809 21.236143 -452.71694 0 2191400 -452.71694 -452.71694 -0.026765233 -0.054607004 -0.086945331 0.061256636 -452.71694 0 2191500 -452.71694 -452.71694 0.059278284 0.082264744 0.015619497 0.079950611 -452.71694 0 2191600 -452.71694 -452.71694 0.017527649 0.044087109 0.013890937 -0.0053951003 -452.71694 0 2191700 -452.71694 -452.71694 -0.0047124855 -0.003313299 -0.0061247094 -0.004699448 -452.71694 0 2191771 -452.71694 -452.71694 0.0026144461 0.0040033497 -0.0027245046 0.0065644933 -452.71694 0 Loop time of 0.918694 on 1 procs for 932 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 = -452.711967914 -452.716941284 -452.716941284 Force two-norm initial, final = 0.851264 9.37449e-06 Force max component initial, final = 0.800143 6.98584e-06 Final line search alpha, max atom move = 1 6.98584e-06 Iterations, force evaluations = 932 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61079 | 0.61079 | 0.61079 | 0.0 | 66.49 Neigh | 0.1962 | 0.1962 | 0.1962 | 0.0 | 21.36 Comm | 0.036381 | 0.036381 | 0.036381 | 0.0 | 3.96 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.10 Other | | 0.07424 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 498 Dangerous builds = 399 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2191771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2191771 -452.80162 -452.80162 -524.33625 -162.78651 -173.98663 -1236.2356 -452.80162 0 2191800 -452.80775 -452.80775 -137.78418 -299.62471 -3.3817376 -110.34611 -452.80775 0 2191900 -452.80888 -452.80888 6.9195503 28.290705 22.219783 -29.751837 -452.80888 0 2192000 -452.80907 -452.80907 0.19999205 -4.3920424 -5.1423746 10.134393 -452.80907 0 2192100 -452.8091 -452.8091 7.4972675 10.16258 8.8592096 3.4700134 -452.8091 0 2192200 -452.8091 -452.8091 -2.0629639 -1.7234336 -1.8857944 -2.5796637 -452.8091 0 2192300 -452.8091 -452.8091 -0.28512683 0.26930286 -0.422074 -0.70260935 -452.8091 0 2192400 -452.8091 -452.8091 -0.19887152 -0.23426953 -0.17905502 -0.18329 -452.8091 0 2192500 -452.8091 -452.8091 0.013068489 0.015614999 0.049856784 -0.026266317 -452.8091 0 2192600 -452.8091 -452.8091 0.010977548 0.020293874 -0.011595147 0.024233917 -452.8091 0 2192678 -452.8091 -452.8091 0.002421234 -0.0005709988 0.0018897633 0.0059449375 -452.8091 0 Loop time of 0.885753 on 1 procs for 907 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 = -452.80162472 -452.809098503 -452.809098503 Force two-norm initial, final = 1.36659 1.23158e-05 Force max component initial, final = 1.31465 6.32472e-06 Final line search alpha, max atom move = 1 6.32472e-06 Iterations, force evaluations = 907 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62883 | 0.62883 | 0.62883 | 0.0 | 70.99 Neigh | 0.14087 | 0.14087 | 0.14087 | 0.0 | 15.90 Comm | 0.030525 | 0.030525 | 0.030525 | 0.0 | 3.45 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.012864 | 0.012864 | 0.012864 | 0.0 | 1.45 Other | | 0.07251 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 300 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2192678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2192678 -452.89959 -452.89959 -493.59113 -241.31905 -262.75026 -976.70409 -452.89959 0 2192700 -452.90513 -452.90513 5.5831335 -7.1874012 -31.477996 55.414798 -452.90513 0 2192800 -452.90586 -452.90586 -15.093003 -8.9066313 -6.19177 -30.180608 -452.90586 0 2192900 -452.90595 -452.90595 -31.419318 -39.706661 -41.781557 -12.769735 -452.90595 0 2193000 -452.906 -452.906 -13.700526 -14.511048 -18.251749 -8.3387803 -452.906 0 2193100 -452.90603 -452.90603 0.43419206 0.54717561 0.5868079 0.16859269 -452.90603 0 2193200 -452.90603 -452.90603 2.0261757 2.987507 2.1768159 0.91420411 -452.90603 0 2193300 -452.90603 -452.90603 0.0054450077 0.0094634002 0.0065536787 0.00031794426 -452.90603 0 2193333 -452.90603 -452.90603 -0.019426718 -0.008925836 -0.026507196 -0.022847121 -452.90603 0 Loop time of 0.729225 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.899588947 -452.906027893 -452.906027893 Force two-norm initial, final = 1.14165 3.86147e-05 Force max component initial, final = 1.03828 2.81672e-05 Final line search alpha, max atom move = 1 2.81672e-05 Iterations, force evaluations = 655 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44056 | 0.44056 | 0.44056 | 0.0 | 60.42 Neigh | 0.20327 | 0.20327 | 0.20327 | 0.0 | 27.88 Comm | 0.030931 | 0.030931 | 0.030931 | 0.0 | 4.24 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.10 Other | | 0.05362 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 506 Dangerous builds = 414 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2193333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2193333 -453.00941 -453.00941 -622.40945 -497.95973 -414.57775 -954.69088 -453.00941 0 2193400 -453.01645 -453.01645 -10.107445 4.8749649 7.978212 -43.175511 -453.01645 0 2193500 -453.01673 -453.01673 -0.9716454 1.1179644 -2.7143246 -1.318576 -453.01673 0 2193600 -453.01675 -453.01675 -3.0006135 -2.6037761 -1.4016365 -4.9964277 -453.01675 0 2193700 -453.01676 -453.01676 -7.8526423 -9.1905088 -6.1894642 -8.1779539 -453.01676 0 2193800 -453.01676 -453.01676 -4.8928471 -3.630242 -5.507873 -5.5404265 -453.01676 0 2193900 -453.01676 -453.01676 2.7311937 4.0150524 2.8069063 1.3716225 -453.01676 0 2194000 -453.01676 -453.01676 -0.98570881 -1.6078795 -0.14753698 -1.20171 -453.01676 0 2194100 -453.01676 -453.01676 -0.53566268 -0.76459221 -0.40038696 -0.44200889 -453.01676 0 2194200 -453.01676 -453.01676 -0.0010875984 -0.0076256487 0.0088600726 -0.0044972192 -453.01676 0 2194300 -453.01676 -453.01676 -0.012296938 -0.014756517 -0.016889608 -0.0052446895 -453.01676 0 2194353 -453.01676 -453.01676 0.00020220334 -0.00036133387 0.00016756182 0.00080038206 -453.01676 0 Loop time of 0.908708 on 1 procs for 1020 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 = -453.009410885 -453.016759713 -453.016759713 Force two-norm initial, final = 1.26752 1.03655e-06 Force max component initial, final = 1.01452 8.506e-07 Final line search alpha, max atom move = 1 8.506e-07 Iterations, force evaluations = 1020 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6577 | 0.6577 | 0.6577 | 0.0 | 72.38 Neigh | 0.13566 | 0.13566 | 0.13566 | 0.0 | 14.93 Comm | 0.034075 | 0.034075 | 0.034075 | 0.0 | 3.75 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.11 Other | | 0.08008 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 342 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2194353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2194353 -453.12463 -453.12463 -336.84838 -146.84503 -222.10799 -641.59211 -453.12463 0 2194400 -453.12911 -453.12911 42.773227 21.739809 21.73341 84.84646 -453.12911 0 2194500 -453.1294 -453.1294 45.146561 73.949578 77.099584 -15.609477 -453.1294 0 2194600 -453.12942 -453.12942 2.2726884 4.0950826 4.6025483 -1.8795657 -453.12942 0 2194700 -453.12943 -453.12943 1.3538425 1.8862305 1.9900634 0.1852335 -453.12943 0 2194800 -453.12943 -453.12943 0.011322709 0.089947076 -0.029419881 -0.026559069 -453.12943 0 2194900 -453.12943 -453.12943 0.35093617 0.41266079 0.30904347 0.33110425 -453.12943 0 2195000 -453.12943 -453.12943 0.069168036 0.15724838 0.05567624 -0.0054205147 -453.12943 0 2195100 -453.12943 -453.12943 -0.00066030903 -0.0015502733 -0.00038648754 -4.4166226e-05 -453.12943 0 2195200 -453.12943 -453.12943 -2.432545e-05 -4.4359638e-05 -1.1253561e-05 -1.7363151e-05 -453.12943 0 2195300 -453.12943 -453.12943 -1.1618597e-07 -9.6487694e-08 -1.5360234e-07 -9.8467881e-08 -453.12943 0 2195400 -453.12943 -453.12943 -1.2737181e-09 -2.8921739e-08 -1.8884352e-08 4.3984936e-08 -453.12943 0 2195500 -453.12943 -453.12943 -2.5400685e-08 -4.6975774e-08 -2.5851296e-09 -2.6641152e-08 -453.12943 0 2195543 -453.12943 -453.12943 3.350427e-09 5.3830841e-09 5.9883931e-09 -1.3201962e-09 -453.12943 0 Loop time of 0.96866 on 1 procs for 1190 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 = -453.124634654 -453.129428017 -453.129428017 Force two-norm initial, final = 0.785777 1.71002e-11 Force max component initial, final = 0.681535 6.35965e-12 Final line search alpha, max atom move = 1 6.35965e-12 Iterations, force evaluations = 1190 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73719 | 0.73719 | 0.73719 | 0.0 | 76.10 Neigh | 0.10564 | 0.10564 | 0.10564 | 0.0 | 10.91 Comm | 0.035033 | 0.035033 | 0.035033 | 0.0 | 3.62 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.03 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.11 Other | | 0.08943 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 276 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2195543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2195543 -453.22908 -453.22908 -93.627582 23.383735 -125.65371 -178.61277 -453.22908 0 2195600 -453.23152 -453.23152 4.7000102 1.2695545 1.2284313 11.602045 -453.23152 0 2195700 -453.2316 -453.2316 -30.581525 -26.853105 -37.671157 -27.220313 -453.2316 0 2195800 -453.2316 -453.2316 1.3461523 5.4630061 5.6855141 -7.1100632 -453.2316 0 2195900 -453.2316 -453.2316 4.8177744 5.2869097 5.4597212 3.7066923 -453.2316 0 2196000 -453.23161 -453.23161 -1.3305529 -1.1088503 -1.0478521 -1.8349564 -453.23161 0 2196100 -453.23161 -453.23161 -0.89929319 -1.9170108 3.0491514 -3.8300203 -453.23161 0 2196200 -453.23161 -453.23161 -0.16630561 -0.47215874 -0.015607369 -0.01115072 -453.23161 0 2196300 -453.23161 -453.23161 0.29293444 0.9510741 0.59166927 -0.66394006 -453.23161 0 2196400 -453.23161 -453.23161 -0.018674402 -0.041400316 -0.010392762 -0.0042301265 -453.23161 0 2196500 -453.23161 -453.23161 0.001287613 0.0097995009 7.0235384e-05 -0.0060068972 -453.23161 0 2196600 -453.23161 -453.23161 4.6878623e-05 3.8280427e-05 5.5928755e-05 4.6426685e-05 -453.23161 0 2196700 -453.23161 -453.23161 -4.725201e-08 1.1916984e-07 -3.025068e-07 4.1580937e-08 -453.23161 0 2196782 -453.23161 -453.23161 9.9499158e-09 2.1997747e-08 6.1358087e-09 1.7161921e-09 -453.23161 0 Loop time of 0.990645 on 1 procs for 1239 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 = -453.229076948 -453.231607285 -453.231607285 Force two-norm initial, final = 0.318428 4.27688e-11 Force max component initial, final = 0.189687 2.33553e-11 Final line search alpha, max atom move = 1 2.33553e-11 Iterations, force evaluations = 1239 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76591 | 0.76591 | 0.76591 | 0.0 | 77.31 Neigh | 0.09475 | 0.09475 | 0.09475 | 0.0 | 9.56 Comm | 0.035451 | 0.035451 | 0.035451 | 0.0 | 3.58 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.12 Other | | 0.09315 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 238 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2196782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2196782 -453.31879 -453.31879 -88.495935 -45.60368 -55.167741 -164.71638 -453.31879 0 2196800 -453.32075 -453.32075 -96.136683 -64.059624 -136.4807 -87.869726 -453.32075 0 2196900 -453.32099 -453.32099 4.7305261 2.7833681 6.361168 5.0470422 -453.32099 0 2197000 -453.32101 -453.32101 21.635354 10.855395 1.792036 52.25863 -453.32101 0 2197100 -453.32103 -453.32103 1.6353449 3.4711057 -3.9137439 5.3486729 -453.32103 0 2197200 -453.32104 -453.32104 0.86438591 1.3676054 0.72974602 0.49580628 -453.32104 0 2197300 -453.32105 -453.32105 -4.8624399 5.3915734 6.9514012 -26.930294 -453.32105 0 2197400 -453.32105 -453.32105 -5.3013286 -5.1316001 -4.5060439 -6.2663419 -453.32105 0 2197500 -453.32106 -453.32106 -0.9742438 0.20180922 0.29147809 -3.4160187 -453.32106 0 2197600 -453.32107 -453.32107 -0.65394676 -0.8023334 -0.86125516 -0.29825172 -453.32107 0 2197700 -453.32107 -453.32107 -1.0001402 -1.180114 -0.70339922 -1.1169073 -453.32107 0 2197800 -453.32107 -453.32107 -1.2478234 -2.1211524 0.020608499 -1.6429263 -453.32107 0 2197900 -453.32107 -453.32107 0.016202863 0.04245328 0.019070674 -0.012915366 -453.32107 0 2198000 -453.32107 -453.32107 0.019359327 0.044555166 0.013455035 6.7782155e-05 -453.32107 0 2198100 -453.32107 -453.32107 0.0038559613 0.0031233744 0.0017119263 0.0067325831 -453.32107 0 2198112 -453.32107 -453.32107 0.0081281983 0.0059544752 0.0041766728 0.014253447 -453.32107 0 Loop time of 1.22782 on 1 procs for 1330 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 = -453.318794576 -453.321068875 -453.321068875 Force two-norm initial, final = 0.272342 1.8056e-05 Force max component initial, final = 0.174909 1.51362e-05 Final line search alpha, max atom move = 1 1.51362e-05 Iterations, force evaluations = 1330 2719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84101 | 0.84101 | 0.84101 | 0.0 | 68.50 Neigh | 0.23118 | 0.23118 | 0.23118 | 0.0 | 18.83 Comm | 0.050268 | 0.050268 | 0.050268 | 0.0 | 4.09 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.02 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.10 Other | | 0.1038 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15528 Ave neighs/atom = 133.862 Neighbor list builds = 588 Dangerous builds = 431 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2198112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2198112 -453.38324 -453.38324 -441.98084 -433.30201 16.610955 -909.25147 -453.38324 0 2198200 -453.38702 -453.38702 1.1619062 -16.063043 2.7682617 16.7805 -453.38702 0 2198300 -453.3871 -453.3871 5.5828447 3.6150262 18.708112 -5.5746039 -453.3871 0 2198400 -453.38716 -453.38716 2.1999572 9.2342835 -2.7024356 0.068023729 -453.38716 0 2198500 -453.38717 -453.38717 3.1537738 8.2220342 0.90758498 0.33170222 -453.38717 0 2198600 -453.38718 -453.38718 1.268332 0.94414769 1.5392177 1.3216307 -453.38718 0 2198700 -453.38718 -453.38718 -0.12155673 0.045938501 -0.15420509 -0.25640361 -453.38718 0 2198800 -453.38718 -453.38718 -0.00049643231 0.0033459592 0.0024451332 -0.0072803893 -453.38718 0 2198820 -453.38718 -453.38718 0.043910299 0.046223634 0.042956486 0.042550779 -453.38718 0 Loop time of 0.714522 on 1 procs for 708 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 = -453.383238663 -453.387179864 -453.387179864 Force two-norm initial, final = 1.08979 8.13398e-05 Force max component initial, final = 0.965453 4.90728e-05 Final line search alpha, max atom move = 1 4.90728e-05 Iterations, force evaluations = 708 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45781 | 0.45781 | 0.45781 | 0.0 | 64.07 Neigh | 0.16882 | 0.16882 | 0.16882 | 0.0 | 23.63 Comm | 0.029869 | 0.029869 | 0.029869 | 0.0 | 4.18 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.11 Other | | 0.05711 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 444 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2198820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2198820 -453.42659 -453.42659 -218.8074 -330.50177 100.4215 -426.34194 -453.42659 0 2198900 -453.42762 -453.42762 4.8040089 10.420633 8.6552522 -4.6638588 -453.42762 0 2199000 -453.42766 -453.42766 0.15429012 4.0349645 -4.2476721 0.67557797 -453.42766 0 2199100 -453.42766 -453.42766 2.3285193 -1.8042183 3.907551 4.8822252 -453.42766 0 2199200 -453.42766 -453.42766 -0.011472308 0.0068781865 0.01759432 -0.058889431 -453.42766 0 2199300 -453.42766 -453.42766 0.26596469 0.30680872 0.27445141 0.21663393 -453.42766 0 2199400 -453.42766 -453.42766 0.00099394262 0.0015896114 0.0023717399 -0.00097952347 -453.42766 0 2199500 -453.42766 -453.42766 0.0045145895 0.0013210984 0.0061798587 0.0060428115 -453.42766 0 2199600 -453.42766 -453.42766 1.2195747e-06 3.3632951e-06 7.8622866e-06 -7.5668578e-06 -453.42766 0 2199700 -453.42766 -453.42766 -3.706461e-08 -3.5262984e-08 -3.5152432e-08 -4.0778415e-08 -453.42766 0 2199800 -453.42766 -453.42766 1.0048164e-08 2.0529519e-08 1.1419301e-08 -1.8043288e-09 -453.42766 0 2199872 -453.42766 -453.42766 3.5972701e-10 2.950606e-09 -1.1014397e-09 -7.6998537e-10 -453.42766 0 Loop time of 0.805697 on 1 procs for 1052 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 = -453.426592549 -453.427659859 -453.427659859 Force two-norm initial, final = 0.594697 4.10415e-12 Force max component initial, final = 0.452597 3.13249e-12 Final line search alpha, max atom move = 1 3.13249e-12 Iterations, force evaluations = 1052 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63187 | 0.63187 | 0.63187 | 0.0 | 78.42 Neigh | 0.0651 | 0.0651 | 0.0651 | 0.0 | 8.08 Comm | 0.028793 | 0.028793 | 0.028793 | 0.0 | 3.57 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.03 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.12 Other | | 0.07876 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 168 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2199872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2199872 -453.44361 -453.44361 -96.092306 -283.95234 176.34584 -180.67041 -453.44361 0 2199900 -453.44382 -453.44382 -14.686956 -15.765168 -15.790235 -12.505466 -453.44382 0 2200000 -453.44385 -453.44385 -0.021786387 1.2267222 -0.083412043 -1.2086693 -453.44385 0 2200100 -453.44385 -453.44385 0.066763299 0.11189309 0.05580693 0.032589878 -453.44385 0 2200200 -453.44385 -453.44385 -0.040436198 -0.24770468 0.12900912 -0.0026130414 -453.44385 0 2200300 -453.44385 -453.44385 0.0071700489 -0.038787822 0.13480453 -0.074506563 -453.44385 0 2200400 -453.44385 -453.44385 0.00016273601 0.0008748869 -0.00054665709 0.00015997822 -453.44385 0 2200500 -453.44385 -453.44385 0.00025177805 0.0003862019 0.00010182518 0.00026730707 -453.44385 0 2200572 -453.44385 -453.44385 4.6894162e-05 4.3394302e-05 5.6306877e-05 4.0981308e-05 -453.44385 0 Loop time of 0.557452 on 1 procs for 700 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 = -453.443606453 -453.44385098 -453.44385098 Force two-norm initial, final = 0.406552 9.11012e-08 Force max component initial, final = 0.301408 5.97493e-08 Final line search alpha, max atom move = 1 5.97493e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44181 | 0.44181 | 0.44181 | 0.0 | 79.26 Neigh | 0.037857 | 0.037857 | 0.037857 | 0.0 | 6.79 Comm | 0.019447 | 0.019447 | 0.019447 | 0.0 | 3.49 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.13 Other | | 0.0575 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 101 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 : 2200572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2200572 -453.43894 -453.43894 28.698783 -206.30361 238.12856 54.271399 -453.43894 0 2200600 -453.43901 -453.43901 0.39040366 -0.55555694 -0.38589478 2.1126627 -453.43901 0 2200700 -453.43901 -453.43901 2.3317613 2.8479486 1.8454206 2.3019148 -453.43901 0 2200800 -453.43901 -453.43901 0.070061212 -0.1388004 0.42383686 -0.074852817 -453.43901 0 2200900 -453.43901 -453.43901 0.020095182 0.013710857 0.011302723 0.035271965 -453.43901 0 2201000 -453.43901 -453.43901 0.0034916627 0.011468885 0.00086955568 -0.0018634527 -453.43901 0 2201100 -453.43901 -453.43901 0.01008615 -0.0026905519 0.027266618 0.0056823845 -453.43901 0 2201200 -453.43901 -453.43901 0.0042667847 0.0057722644 0.0021658017 0.0048622881 -453.43901 0 2201300 -453.43901 -453.43901 -0.00025892296 -0.00031276002 -0.00019838312 -0.00026562574 -453.43901 0 2201400 -453.43901 -453.43901 2.2526686e-07 2.2137178e-07 2.2483765e-07 2.2959115e-07 -453.43901 0 2201491 -453.43901 -453.43901 -1.1712938e-08 -8.2774573e-09 -4.5366062e-08 1.8504706e-08 -453.43901 0 Loop time of 0.680661 on 1 procs for 919 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 = -453.438937181 -453.439013447 -453.439013447 Force two-norm initial, final = 0.339753 5.37426e-11 Force max component initial, final = 0.252756 4.8142e-11 Final line search alpha, max atom move = 1 4.8142e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57391 | 0.57391 | 0.57391 | 0.0 | 84.32 Neigh | 0.011365 | 0.011365 | 0.011365 | 0.0 | 1.67 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 3.27 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.13 Other | | 0.07204 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 2201491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2201491 -453.41768 -453.41768 139.90398 -114.43082 279.76074 254.38201 -453.41768 0 2201500 -453.41798 -453.41798 -8.8198938 3.5808973 -20.282011 -9.7585674 -453.41798 0 2201600 -453.41806 -453.41806 1.4104905 -4.7699045 9.2904489 -0.28907285 -453.41806 0 2201700 -453.41806 -453.41806 5.7329842 3.7032314 8.1147502 5.3809712 -453.41806 0 2201800 -453.41806 -453.41806 -0.61950284 -0.67137349 -0.8440217 -0.34311334 -453.41806 0 2201900 -453.41806 -453.41806 -0.42655012 0.54603331 -1.0786511 -0.7470326 -453.41806 0 2202000 -453.41806 -453.41806 -0.04604964 0.034301893 0.12936475 -0.30181557 -453.41806 0 2202100 -453.41806 -453.41806 -0.034985604 -0.022509505 -0.035867723 -0.046579583 -453.41806 0 2202200 -453.41806 -453.41806 -0.0043763904 -0.014078107 -0.014052974 0.01500191 -453.41806 0 2202300 -453.41806 -453.41806 0.00068421886 0.0043972507 -0.0057522307 0.0034076366 -453.41806 0 2202371 -453.41806 -453.41806 -0.001437458 -0.00047201242 -0.00065085166 -0.00318951 -453.41806 0 Loop time of 0.662683 on 1 procs for 880 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 = -453.417675757 -453.418063153 -453.418063153 Force two-norm initial, final = 0.425294 3.50237e-06 Force max component initial, final = 0.296949 3.38528e-06 Final line search alpha, max atom move = 1 3.38528e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52517 | 0.52517 | 0.52517 | 0.0 | 79.25 Neigh | 0.050084 | 0.050084 | 0.050084 | 0.0 | 7.56 Comm | 0.023487 | 0.023487 | 0.023487 | 0.0 | 3.54 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.12 Other | | 0.063 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2202371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2202371 -453.42234 -453.42234 -21.77345 -8.9625229 -12.684603 -43.673225 -453.42234 0 2202400 -453.42235 -453.42235 -5.5440749 -6.663199 -5.0626775 -4.9063483 -453.42235 0 2202500 -453.42236 -453.42236 0.03266296 0.74874576 0.53450034 -1.1852572 -453.42236 0 2202600 -453.42236 -453.42236 -1.9080327 -2.4013972 -1.0715341 -2.2511666 -453.42236 0 2202700 -453.42236 -453.42236 0.046976928 0.056248695 0.035358407 0.049323682 -453.42236 0 2202800 -453.42236 -453.42236 1.1311315e-05 -0.0022785274 -0.0047437253 0.0070561866 -453.42236 0 2202900 -453.42236 -453.42236 1.0218989e-07 -1.4755944e-05 -1.3854973e-05 2.8917487e-05 -453.42236 0 2203000 -453.42236 -453.42236 -2.0198529e-07 1.2822813e-07 -6.4072294e-07 -9.3461078e-08 -453.42236 0 2203013 -453.42236 -453.42236 -7.9701665e-08 -1.5734721e-07 -5.283322e-07 4.4657441e-07 -453.42236 0 Loop time of 0.478448 on 1 procs for 642 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 = -453.422340344 -453.422356823 -453.422356823 Force two-norm initial, final = 0.0515482 7.57384e-10 Force max component initial, final = 0.0463595 5.6082e-10 Final line search alpha, max atom move = 1 5.6082e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39675 | 0.39675 | 0.39675 | 0.0 | 82.93 Neigh | 0.017395 | 0.017395 | 0.017395 | 0.0 | 3.64 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 3.29 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.12 Other | | 0.04783 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2203013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2203013 -453.39037 -453.39037 224.62193 -25.194221 299.98148 399.07853 -453.39037 0 2203100 -453.39119 -453.39119 13.589487 11.230203 10.419437 19.11882 -453.39119 0 2203200 -453.39121 -453.39121 -0.077111067 0.85393848 2.1378097 -3.2230813 -453.39121 0 2203300 -453.39121 -453.39121 0.068875466 -0.25496093 0.35160885 0.10997848 -453.39121 0 2203400 -453.39121 -453.39121 -9.8385739e-05 -0.006103499 0.0037325917 0.0020757501 -453.39121 0 2203500 -453.39121 -453.39121 -0.00025705037 -0.00055896276 -0.00083164915 0.0006194608 -453.39121 0 2203559 -453.39121 -453.39121 -0.00014184403 6.8490644e-05 -0.0002275874 -0.00026643533 -453.39121 0 Loop time of 0.467118 on 1 procs for 546 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 = -453.390367687 -453.391213678 -453.391213678 Force two-norm initial, final = 0.541717 3.80058e-07 Force max component initial, final = 0.423621 2.82798e-07 Final line search alpha, max atom move = 1 2.82798e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34777 | 0.34777 | 0.34777 | 0.0 | 74.45 Neigh | 0.060647 | 0.060647 | 0.060647 | 0.0 | 12.98 Comm | 0.016724 | 0.016724 | 0.016724 | 0.0 | 3.58 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.19 Other | | 0.041 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 154 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2203559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2203559 -453.35283 -453.35283 274.24386 48.654226 290.29802 483.77934 -453.35283 0 2203600 -453.35388 -453.35388 45.782845 59.882013 62.09077 15.375753 -453.35388 0 2203700 -453.35399 -453.35399 -10.541511 -9.2647012 -20.015384 -2.3444479 -453.35399 0 2203800 -453.354 -453.354 -0.20072153 -1.7056507 -1.9938503 3.0973364 -453.354 0 2203900 -453.35401 -453.35401 -3.0537826 -3.3031319 -3.162358 -2.6958579 -453.35401 0 2204000 -453.35401 -453.35401 -0.12066984 -0.039044597 -0.071908324 -0.25105659 -453.35401 0 2204100 -453.35401 -453.35401 0.0010436273 0.00072575313 0.0011730897 0.0012320391 -453.35401 0 2204200 -453.35401 -453.35401 6.4897694e-07 2.4900546e-06 3.0023071e-06 -3.5454308e-06 -453.35401 0 2204300 -453.35401 -453.35401 -1.6169045e-07 -2.2865577e-07 1.3240038e-07 -3.8881596e-07 -453.35401 0 2204400 -453.35401 -453.35401 -5.6379511e-08 -3.2842852e-08 -7.175853e-08 -6.4537151e-08 -453.35401 0 2204483 -453.35401 -453.35401 7.2786774e-09 7.1210364e-09 7.4382794e-09 7.2767165e-09 -453.35401 0 Loop time of 0.772887 on 1 procs for 924 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 = -453.352827421 -453.354007508 -453.354007508 Force two-norm initial, final = 0.614928 1.41544e-11 Force max component initial, final = 0.513585 7.89726e-12 Final line search alpha, max atom move = 1 7.89726e-12 Iterations, force evaluations = 924 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57774 | 0.57774 | 0.57774 | 0.0 | 74.75 Neigh | 0.098015 | 0.098015 | 0.098015 | 0.0 | 12.68 Comm | 0.02808 | 0.02808 | 0.02808 | 0.0 | 3.63 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.11 Other | | 0.06803 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 239 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2204483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2204483 -453.31303 -453.31303 288.94845 105.88426 254.88449 506.07661 -453.31303 0 2204500 -453.31408 -453.31408 -63.781611 -64.400893 -57.404575 -69.539366 -453.31408 0 2204600 -453.31426 -453.31426 -22.201981 -57.022756 -1.5809068 -8.0022802 -453.31426 0 2204700 -453.31427 -453.31427 0.75760107 0.8463769 0.53808086 0.88834546 -453.31427 0 2204800 -453.31427 -453.31427 0.73533588 0.51820157 0.85102647 0.8367796 -453.31427 0 2204900 -453.31427 -453.31427 0.048725914 0.093034908 0.031188895 0.021953939 -453.31427 0 2205000 -453.31427 -453.31427 5.6259334e-05 0.0020547298 -0.001541901 -0.00034405079 -453.31427 0 2205030 -453.31427 -453.31427 -0.055028194 -0.056270036 -0.042232569 -0.066581978 -453.31427 0 Loop time of 0.454228 on 1 procs for 547 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 = -453.313032169 -453.314274874 -453.314274874 Force two-norm initial, final = 0.626091 0.000102962 Force max component initial, final = 0.537324 7.06865e-05 Final line search alpha, max atom move = 1 7.06865e-05 Iterations, force evaluations = 547 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32412 | 0.32412 | 0.32412 | 0.0 | 71.36 Neigh | 0.074558 | 0.074558 | 0.074558 | 0.0 | 16.41 Comm | 0.017052 | 0.017052 | 0.017052 | 0.0 | 3.75 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.10 Other | | 0.03792 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 206 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2205030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2205030 -453.27433 -453.27433 340.09276 286.52381 218.14837 515.60608 -453.27433 0 2205100 -453.27557 -453.27557 8.2707166 7.5038766 6.4575303 10.850743 -453.27557 0 2205200 -453.27561 -453.27561 13.523363 17.673326 17.724794 5.1719686 -453.27561 0 2205300 -453.27562 -453.27562 -0.26929714 -0.18113361 -0.2858276 -0.3409302 -453.27562 0 2205400 -453.27562 -453.27562 -0.0038048973 0.10130211 -0.013078715 -0.099638089 -453.27562 0 2205500 -453.27562 -453.27562 0.00022941586 -0.000819273 0.0056087592 -0.0041012386 -453.27562 0 2205600 -453.27562 -453.27562 -0.010296059 -0.01009493 -0.007379347 -0.013413901 -453.27562 0 2205700 -453.27562 -453.27562 0.0001977835 -0.00011548328 -0.00014013802 0.00084897179 -453.27562 0 2205800 -453.27562 -453.27562 1.6105665e-07 4.1216663e-07 4.3255932e-07 -3.6155602e-07 -453.27562 0 2205900 -453.27562 -453.27562 -4.3719445e-09 -1.0123415e-09 -1.6084802e-08 3.9813097e-09 -453.27562 0 2205960 -453.27562 -453.27562 -1.0804061e-08 -1.1760062e-08 -3.9020479e-09 -1.6750072e-08 -453.27562 0 Loop time of 0.688134 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.274330556 -453.275615165 -453.275615165 Force two-norm initial, final = 0.680645 2.51112e-11 Force max component initial, final = 0.547517 1.77862e-11 Final line search alpha, max atom move = 1 1.77862e-11 Iterations, force evaluations = 930 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53246 | 0.53246 | 0.53246 | 0.0 | 77.38 Neigh | 0.07047 | 0.07047 | 0.07047 | 0.0 | 10.24 Comm | 0.024312 | 0.024312 | 0.024312 | 0.0 | 3.53 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.11 Other | | 0.05995 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 196 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2205960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2205960 -453.24985 -453.24985 769.8824 1336.6561 260.13036 712.86077 -453.24985 0 2206000 -453.25265 -453.25265 80.109572 9.4528878 71.028539 159.84729 -453.25265 0 2206100 -453.25288 -453.25288 -12.640972 -13.128001 -12.97301 -11.821904 -453.25288 0 2206200 -453.2529 -453.2529 0.59029716 -1.6222089 -1.2379658 4.6310662 -453.2529 0 2206300 -453.25291 -453.25291 0.76895354 1.3046067 -1.8559508 2.8582047 -453.25291 0 2206400 -453.25291 -453.25291 0.7821634 -1.6611333 2.0318054 1.9758182 -453.25291 0 2206500 -453.25291 -453.25291 0.049473341 0.061227899 0.074198432 0.012993691 -453.25291 0 2206600 -453.25291 -453.25291 0.001727743 0.0020015521 0.0024341394 0.00074753756 -453.25291 0 2206700 -453.25291 -453.25291 1.5355067e-05 0.00020404445 -6.3326374e-05 -9.4652872e-05 -453.25291 0 2206800 -453.25291 -453.25291 4.4872956e-08 -2.9928001e-07 7.470835e-08 3.5919053e-07 -453.25291 0 2206900 -453.25291 -453.25291 8.3321891e-09 1.2371776e-08 -2.94168e-09 1.5566471e-08 -453.25291 0 2207000 -453.25291 -453.25291 2.1931695e-09 1.2147865e-09 1.716042e-09 3.64868e-09 -453.25291 0 2207040 -453.25291 -453.25291 5.7847679e-09 3.1172249e-09 4.7245852e-09 9.5124935e-09 -453.25291 0 Loop time of 0.86048 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.249847064 -453.252914694 -453.252914694 Force two-norm initial, final = 1.64346 1.18756e-11 Force max component initial, final = 1.41962 1.01061e-11 Final line search alpha, max atom move = 1 1.01061e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63973 | 0.63973 | 0.63973 | 0.0 | 74.35 Neigh | 0.1139 | 0.1139 | 0.1139 | 0.0 | 13.24 Comm | 0.0315 | 0.0315 | 0.0315 | 0.0 | 3.66 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.11 Other | | 0.07418 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 312 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2207040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2207040 -453.2387 -453.2387 -10.303179 -283.07656 46.061409 206.10561 -453.2387 0 2207100 -453.23885 -453.23885 0.91302312 -3.1143331 -3.8256399 9.6790423 -453.23885 0 2207200 -453.23886 -453.23886 -2.4011417 -1.2369029 -1.1414574 -4.8250648 -453.23886 0 2207300 -453.23886 -453.23886 -0.14380039 -0.46802081 0.0012269885 0.035392642 -453.23886 0 2207400 -453.23886 -453.23886 0.011823722 0.026658531 0.045185856 -0.036373221 -453.23886 0 2207500 -453.23886 -453.23886 0.0093520982 0.011472604 0.010471225 0.0061124648 -453.23886 0 2207600 -453.23886 -453.23886 0.021431393 0.0038685946 0.017004887 0.043420698 -453.23886 0 2207700 -453.23886 -453.23886 0.023457852 0.021387896 0.042748183 0.0062374776 -453.23886 0 2207800 -453.23886 -453.23886 -0.055846238 -0.064471982 -0.056608372 -0.04645836 -453.23886 0 2207900 -453.23886 -453.23886 -0.0031938348 -0.0033332736 -0.0031495474 -0.0030986833 -453.23886 0 2208000 -453.23886 -453.23886 -0.0030767872 -0.0049734965 0.00014683366 -0.0044036988 -453.23886 0 2208100 -453.23886 -453.23886 -0.0091503971 -0.014112338 -0.00010637714 -0.013232476 -453.23886 0 2208200 -453.23886 -453.23886 -0.00022193792 -0.00025121371 -0.00016736927 -0.00024723078 -453.23886 0 2208300 -453.23886 -453.23886 2.1133863e-06 2.6740651e-06 1.1779039e-05 -8.1129453e-06 -453.23886 0 2208400 -453.23886 -453.23886 7.9159553e-08 7.027347e-08 8.3526929e-08 8.3678261e-08 -453.23886 0 2208472 -453.23886 -453.23886 7.178247e-09 1.0483467e-09 1.988759e-08 5.9880372e-10 -453.23886 0 Loop time of 1.07093 on 1 procs for 1432 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 = -453.238704695 -453.238864317 -453.238864317 Force two-norm initial, final = 0.376295 3.67098e-11 Force max component initial, final = 0.300761 2.11285e-11 Final line search alpha, max atom move = 1 2.11285e-11 Iterations, force evaluations = 1432 2901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87926 | 0.87926 | 0.87926 | 0.0 | 82.10 Neigh | 0.052797 | 0.052797 | 0.052797 | 0.0 | 4.93 Comm | 0.035343 | 0.035343 | 0.035343 | 0.0 | 3.30 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.12 Other | | 0.102 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 146 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2208472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2208472 -453.21918 -453.21918 24.800551 -33.917686 -19.933721 128.25306 -453.21918 0 2208500 -453.21922 -453.21922 0.17355496 -7.2564974 1.5047871 6.2723752 -453.21922 0 2208600 -453.21923 -453.21923 1.2984499 2.6412048 0.50981483 0.74432994 -453.21923 0 2208700 -453.21923 -453.21923 -0.057467241 0.30722459 -0.028130909 -0.4514954 -453.21923 0 2208800 -453.21923 -453.21923 -0.0073704136 0.10674211 -0.060367475 -0.068485881 -453.21923 0 2208900 -453.21923 -453.21923 0.0045898774 0.00041928322 0.0076204824 0.0057298665 -453.21923 0 2209000 -453.21923 -453.21923 -0.0022200068 -0.0024223741 -0.0026952458 -0.0015424005 -453.21923 0 2209100 -453.21923 -453.21923 6.1711264e-07 -1.6921224e-05 2.8395759e-05 -9.6231976e-06 -453.21923 0 2209200 -453.21923 -453.21923 2.6383566e-07 8.8893636e-07 1.3150192e-06 -1.4124486e-06 -453.21923 0 2209300 -453.21923 -453.21923 -1.055177e-06 -9.1156119e-07 -1.2881652e-06 -9.658047e-07 -453.21923 0 2209395 -453.21923 -453.21923 -3.1777452e-08 -6.5047595e-08 -3.6723211e-08 6.4384508e-09 -453.21923 0 Loop time of 0.673232 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.219177724 -453.219232805 -453.219232805 Force two-norm initial, final = 0.143751 7.98993e-11 Force max component initial, final = 0.136265 6.91154e-11 Final line search alpha, max atom move = 1 6.91154e-11 Iterations, force evaluations = 923 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5588 | 0.5588 | 0.5588 | 0.0 | 83.00 Neigh | 0.027641 | 0.027641 | 0.027641 | 0.0 | 4.11 Comm | 0.021912 | 0.021912 | 0.021912 | 0.0 | 3.25 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.12 Other | | 0.06394 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2209395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2209395 -453.19298 -453.19298 294.68274 189.03937 105.26453 589.74431 -453.19298 0 2209400 -453.19307 -453.19307 -215.79634 -299.13742 -234.85569 -113.39592 -453.19307 0 2209500 -453.19343 -453.19343 3.6587938 1.6279303 2.3099875 7.0384637 -453.19343 0 2209600 -453.19344 -453.19344 0.48868868 -0.56993489 -0.18536318 2.2213641 -453.19344 0 2209700 -453.19344 -453.19344 -1.251097 0.027411508 -0.57597026 -3.2047323 -453.19344 0 2209800 -453.19344 -453.19344 -0.15589147 -0.40683522 -0.31757155 0.25673236 -453.19344 0 2209900 -453.19344 -453.19344 -0.055210997 -0.15804522 -0.1228504 0.11526263 -453.19344 0 2210000 -453.19344 -453.19344 0.017541925 0.12014969 0.13435243 -0.20187635 -453.19344 0 2210100 -453.19344 -453.19344 -0.19965228 -0.075776525 -0.26993751 -0.25324282 -453.19344 0 2210167 -453.19344 -453.19344 0.00011203787 -0.00034598294 0.00022277321 0.00045932332 -453.19344 0 Loop time of 0.681475 on 1 procs for 772 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 = -453.192977212 -453.193441272 -453.193441272 Force two-norm initial, final = 0.670992 9.67485e-07 Force max component initial, final = 0.626596 4.87999e-07 Final line search alpha, max atom move = 1 4.87999e-07 Iterations, force evaluations = 772 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49537 | 0.49537 | 0.49537 | 0.0 | 72.69 Neigh | 0.10179 | 0.10179 | 0.10179 | 0.0 | 14.94 Comm | 0.025521 | 0.025521 | 0.025521 | 0.0 | 3.74 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.10 Other | | 0.05798 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 260 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2210167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2210167 -453.17446 -453.17446 -497.54693 -1382.3203 -122.34119 12.020725 -453.17446 0 2210200 -453.17608 -453.17608 -29.422568 0.55707839 -25.110329 -63.714452 -453.17608 0 2210300 -453.17614 -453.17614 -1.1778263 -0.87809005 -14.019265 11.363876 -453.17614 0 2210400 -453.17615 -453.17615 -0.50670282 -2.7273123 -0.8206682 2.0278721 -453.17615 0 2210500 -453.17617 -453.17617 -11.678631 -9.5549724 -15.159079 -10.321841 -453.17617 0 2210600 -453.17617 -453.17617 -2.5193699 -3.9039966 -1.7895681 -1.8645451 -453.17617 0 2210700 -453.17617 -453.17617 -0.2573894 -0.77088636 0.039385565 -0.040667406 -453.17617 0 2210800 -453.17617 -453.17617 -0.014926188 -0.013788141 -0.015608996 -0.015381428 -453.17617 0 2210900 -453.17617 -453.17617 -0.0093086729 -0.010378812 -0.0087990281 -0.008748179 -453.17617 0 2211000 -453.17617 -453.17617 -9.4726688e-05 -9.4428821e-05 -8.9134391e-05 -0.00010061685 -453.17617 0 2211100 -453.17617 -453.17617 -4.7445956e-06 -4.9552087e-06 -4.9524547e-06 -4.3261236e-06 -453.17617 0 2211200 -453.17617 -453.17617 2.3454966e-08 -2.7477348e-08 8.4262921e-08 1.3579324e-08 -453.17617 0 2211300 -453.17617 -453.17617 2.4136568e-08 3.3043399e-08 3.7062398e-08 2.3039054e-09 -453.17617 0 2211308 -453.17617 -453.17617 -1.6978433e-08 1.1093007e-08 -4.6724613e-08 -1.5303693e-08 -453.17617 0 Loop time of 0.925943 on 1 procs for 1141 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 = -453.174461365 -453.176174329 -453.176174329 Force two-norm initial, final = 1.48045 5.68689e-11 Force max component initial, final = 1.4688 4.96113e-11 Final line search alpha, max atom move = 1 4.96113e-11 Iterations, force evaluations = 1141 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71471 | 0.71471 | 0.71471 | 0.0 | 77.19 Neigh | 0.094457 | 0.094457 | 0.094457 | 0.0 | 10.20 Comm | 0.032196 | 0.032196 | 0.032196 | 0.0 | 3.48 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.12 Other | | 0.08326 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 248 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2211308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2211308 -453.17291 -453.17291 -369.7583 -373.4783 -300.9755 -434.8211 -453.17291 0 2211400 -453.17435 -453.17435 72.630292 93.695188 93.158914 31.036773 -453.17435 0 2211500 -453.17447 -453.17447 -9.3635588 -12.083711 -11.652629 -4.354336 -453.17447 0 2211600 -453.1745 -453.1745 -4.621445 -0.83219949 -2.1148623 -10.917273 -453.1745 0 2211700 -453.1745 -453.1745 -12.009008 -15.218959 -13.94418 -6.8638844 -453.1745 0 2211800 -453.1745 -453.1745 -0.69687244 1.0700972 0.64321804 -3.8039325 -453.1745 0 2211900 -453.17451 -453.17451 -0.51315838 -0.81567187 -0.61962088 -0.10418239 -453.17451 0 2212000 -453.17451 -453.17451 -0.19494121 -0.22523328 -0.29568622 -0.063904139 -453.17451 0 2212100 -453.17451 -453.17451 0.068664092 0.084001025 0.046331373 0.075659877 -453.17451 0 2212200 -453.17451 -453.17451 -0.0013970021 -0.0014128581 -0.0081543758 0.0053762277 -453.17451 0 2212300 -453.17451 -453.17451 -0.00066195256 0.0036619995 -0.004439875 -0.0012079822 -453.17451 0 2212400 -453.17451 -453.17451 -9.8739718e-05 -0.00083356801 -0.0005459914 0.0010833403 -453.17451 0 2212500 -453.17451 -453.17451 -5.075589e-08 2.3634966e-07 -2.1079156e-07 -1.7782577e-07 -453.17451 0 2212551 -453.17451 -453.17451 5.3586642e-08 5.632185e-08 1.1355515e-07 -9.1170701e-09 -453.17451 0 Loop time of 1.06843 on 1 procs for 1243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.172909832 -453.174506029 -453.174506029 Force two-norm initial, final = 0.697274 1.78727e-10 Force max component initial, final = 0.461893 1.20586e-10 Final line search alpha, max atom move = 1 1.20586e-10 Iterations, force evaluations = 1243 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76525 | 0.76525 | 0.76525 | 0.0 | 71.62 Neigh | 0.17221 | 0.17221 | 0.17221 | 0.0 | 16.12 Comm | 0.039923 | 0.039923 | 0.039923 | 0.0 | 3.74 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.10 Other | | 0.0897 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 450 Dangerous builds = 366 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2212551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2212551 -453.17299 -453.17299 2.9813012 -167.63428 -81.797657 258.37584 -453.17299 0 2212600 -453.17334 -453.17334 -16.382204 -22.63037 -22.912612 -3.6036281 -453.17334 0 2212700 -453.17337 -453.17337 -4.8735424 -2.5680128 -2.9513813 -9.101233 -453.17337 0 2212800 -453.17338 -453.17338 1.8769111 0.36751194 2.0235783 3.2396429 -453.17338 0 2212900 -453.17338 -453.17338 -0.59746765 -1.1419176 -0.46661462 -0.1838707 -453.17338 0 2213000 -453.17338 -453.17338 0.01460781 0.077167559 0.036779526 -0.070123656 -453.17338 0 2213100 -453.17338 -453.17338 -0.18167602 -0.23150337 -0.17710562 -0.13641907 -453.17338 0 2213200 -453.17338 -453.17338 -0.061705121 -0.035932926 -0.046240241 -0.1029422 -453.17338 0 2213300 -453.17338 -453.17338 -0.031486325 -0.039435291 -0.030518465 -0.02450522 -453.17338 0 2213400 -453.17338 -453.17338 0.013981765 0.019656614 0.022502251 -0.00021357032 -453.17338 0 2213468 -453.17338 -453.17338 -0.00034187174 -0.0015746773 0.0020855577 -0.0015364957 -453.17338 0 Loop time of 0.804541 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.172993008 -453.173378114 -453.173378114 Force two-norm initial, final = 0.346908 5.85101e-06 Force max component initial, final = 0.274392 2.21499e-06 Final line search alpha, max atom move = 1 2.21499e-06 Iterations, force evaluations = 917 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60634 | 0.60634 | 0.60634 | 0.0 | 75.36 Neigh | 0.094937 | 0.094937 | 0.094937 | 0.0 | 11.80 Comm | 0.029138 | 0.029138 | 0.029138 | 0.0 | 3.62 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.11 Other | | 0.07306 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 226 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2213468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2213468 -453.1696 -453.1696 -198.92665 -100.76108 -294.33259 -201.68627 -453.1696 0 2213500 -453.17054 -453.17054 53.694228 32.836021 25.366325 102.88034 -453.17054 0 2213600 -453.1712 -453.1712 -24.133291 -24.369326 -23.757886 -24.27266 -453.1712 0 2213700 -453.17123 -453.17123 -6.3716466 11.629532 -4.9488475 -25.795625 -453.17123 0 2213800 -453.17124 -453.17124 -2.5599765 -2.7775819 -3.488703 -1.4136445 -453.17124 0 2213900 -453.17124 -453.17124 -4.731271 -3.2072249 -8.8596957 -2.1268923 -453.17124 0 2214000 -453.17124 -453.17124 0.11240234 0.29824531 0.55138758 -0.51242587 -453.17124 0 2214085 -453.17124 -453.17124 0.065457041 0.095872933 0.040283305 0.060214885 -453.17124 0 Loop time of 0.609463 on 1 procs for 617 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 = -453.169597778 -453.171244905 -453.171244905 Force two-norm initial, final = 0.404033 0.000154644 Force max component initial, final = 0.31258 0.000101739 Final line search alpha, max atom move = 1 0.000101739 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40383 | 0.40383 | 0.40383 | 0.0 | 66.26 Neigh | 0.13083 | 0.13083 | 0.13083 | 0.0 | 21.47 Comm | 0.024545 | 0.024545 | 0.024545 | 0.0 | 4.03 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.10 Other | | 0.04954 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 320 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2214085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2214085 -453.16537 -453.16537 -15.160841 78.030395 -287.62767 164.11475 -453.16537 0 2214100 -453.16576 -453.16576 122.1991 132.88888 193.13754 40.570881 -453.16576 0 2214200 -453.16609 -453.16609 4.0647168 -6.6357835 -1.3572638 20.187198 -453.16609 0 2214300 -453.16614 -453.16614 -6.4373208 -6.797534 -7.6173591 -4.8970694 -453.16614 0 2214400 -453.16616 -453.16616 7.7534966 19.863213 15.864108 -12.466832 -453.16616 0 2214500 -453.16616 -453.16616 -16.761696 -15.809048 -14.588016 -19.888025 -453.16616 0 2214600 -453.16617 -453.16617 -1.5134976 -4.60098 -6.8743713 6.9348585 -453.16617 0 2214700 -453.16618 -453.16618 -8.8253782 -9.3653625 -9.8384818 -7.2722902 -453.16618 0 2214800 -453.16618 -453.16618 0.60451703 0.87121545 1.0401149 -0.097779291 -453.16618 0 2214900 -453.16618 -453.16618 2.7259295 3.1061104 3.2047345 1.8669437 -453.16618 0 2215000 -453.16618 -453.16618 0.18746745 -0.46439532 -0.89664176 1.9234394 -453.16618 0 2215100 -453.16618 -453.16618 0.11023944 -0.21412723 0.19353407 0.35131148 -453.16618 0 2215200 -453.16618 -453.16618 0.00066692637 0.0018085189 -0.00053676272 0.0007290229 -453.16618 0 2215300 -453.16618 -453.16618 3.5091303e-05 -6.1008693e-05 0.00012002552 4.6257086e-05 -453.16618 0 2215365 -453.16618 -453.16618 -7.0298307e-06 -6.5072513e-06 -6.8477195e-06 -7.7345215e-06 -453.16618 0 Loop time of 1.18829 on 1 procs for 1280 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.16537484 -453.166183109 -453.166183109 Force two-norm initial, final = 0.368689 1.39601e-08 Force max component initial, final = 0.305346 8.21009e-09 Final line search alpha, max atom move = 1 8.21009e-09 Iterations, force evaluations = 1280 2589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83784 | 0.83784 | 0.83784 | 0.0 | 70.51 Neigh | 0.2027 | 0.2027 | 0.2027 | 0.0 | 17.06 Comm | 0.045462 | 0.045462 | 0.045462 | 0.0 | 3.83 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.10 Other | | 0.1008 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 500 Dangerous builds = 369 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2215365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2215365 -453.15166 -453.15166 -125.83664 28.137027 -271.87089 -133.77607 -453.15166 0 2215400 -453.15278 -453.15278 -4.5905391 6.6105691 -73.185149 52.802962 -453.15278 0 2215500 -453.15658 -453.15658 0.44739245 -58.000351 52.472868 6.8696599 -453.15658 0 2215600 -453.15721 -453.15721 -12.465196 -23.020403 -27.83596 13.460774 -453.15721 0 2215700 -453.15749 -453.15749 7.6057759 -1.6370824 -4.6826234 29.137033 -453.15749 0 2215800 -453.15752 -453.15752 6.7907932 10.015819 10.497112 -0.14055126 -453.15752 0 2215900 -453.15757 -453.15757 -2.9356184 0.064419825 0.46874668 -9.3400216 -453.15757 0 2216000 -453.15761 -453.15761 -15.116502 -12.654025 -16.756228 -15.939252 -453.15761 0 2216100 -453.15761 -453.15761 -0.93074943 -1.0452001 -1.0623436 -0.68470463 -453.15761 0 2216200 -453.15762 -453.15762 0.2791609 0.086317863 0.4527546 0.29841022 -453.15762 0 2216300 -453.15762 -453.15762 2.4424019 2.9488589 3.4319964 0.94635047 -453.15762 0 2216400 -453.15762 -453.15762 1.0364861 0.67311594 2.4199158 0.016426548 -453.15762 0 2216486 -453.15762 -453.15762 -0.10681204 -0.14765664 -0.073679142 -0.099100326 -453.15762 0 Loop time of 1.13662 on 1 procs for 1121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.151655351 -453.157623004 -453.157623004 Force two-norm initial, final = 0.326893 0.000205022 Force max component initial, final = 0.288606 0.000156549 Final line search alpha, max atom move = 1 0.000156549 Iterations, force evaluations = 1121 2257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72759 | 0.72759 | 0.72759 | 0.0 | 64.01 Neigh | 0.2732 | 0.2732 | 0.2732 | 0.0 | 24.04 Comm | 0.046891 | 0.046891 | 0.046891 | 0.0 | 4.13 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.10 Other | | 0.08761 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 689 Dangerous builds = 517 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2216486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2216486 -453.15808 -453.15808 -63.045161 192.94551 -258.28689 -123.79411 -453.15808 0 2216500 -453.15822 -453.15822 -31.403948 -33.973321 -35.307956 -24.930568 -453.15822 0 2216600 -453.15836 -453.15836 3.5512611 -2.1335767 -3.3026662 16.090026 -453.15836 0 2216700 -453.15838 -453.15838 -2.6889009 -0.25485428 0.29904977 -8.1108982 -453.15838 0 2216800 -453.15838 -453.15838 13.033688 10.476221 13.153942 15.4709 -453.15838 0 2216900 -453.15839 -453.15839 0.96544662 -0.21441319 -2.735825 5.8465781 -453.15839 0 2217000 -453.15839 -453.15839 0.17318355 0.090092477 0.13965479 0.28980338 -453.15839 0 2217100 -453.15839 -453.15839 -0.59400814 0.081415027 -0.7375975 -1.125842 -453.15839 0 2217200 -453.15839 -453.15839 0.11017396 -0.0084349741 0.78170898 -0.44275213 -453.15839 0 2217300 -453.15839 -453.15839 -0.027901135 0.0089250859 -0.0082371957 -0.084391294 -453.15839 0 2217400 -453.15839 -453.15839 0.025971001 0.0041275819 0.030873245 0.042912177 -453.15839 0 2217500 -453.15839 -453.15839 0.012620602 0.027479822 -0.0099264037 0.020308389 -453.15839 0 2217600 -453.15839 -453.15839 0.0073493296 0.014516193 0.00065445369 0.006877342 -453.15839 0 2217700 -453.15839 -453.15839 -4.5136334e-06 1.8977987e-05 -3.6652641e-05 4.1337542e-06 -453.15839 0 2217800 -453.15839 -453.15839 -5.729615e-07 -8.4334755e-06 6.8351017e-06 -1.2051065e-07 -453.15839 0 2217900 -453.15839 -453.15839 1.2318961e-08 -4.6296748e-08 1.1305469e-07 -2.9801056e-08 -453.15839 0 2218000 -453.15839 -453.15839 4.7337755e-08 3.5438164e-08 3.0009218e-08 7.6565882e-08 -453.15839 0 2218034 -453.15839 -453.15839 4.7473947e-09 4.2358336e-09 4.9579635e-09 5.048387e-09 -453.15839 0 Loop time of 1.26254 on 1 procs for 1548 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 = -453.158077408 -453.158393978 -453.158393978 Force two-norm initial, final = 0.367797 1.01939e-11 Force max component initial, final = 0.273992 5.35569e-12 Final line search alpha, max atom move = 1 5.35569e-12 Iterations, force evaluations = 1548 3130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99884 | 0.99884 | 0.99884 | 0.0 | 79.11 Neigh | 0.099545 | 0.099545 | 0.099545 | 0.0 | 7.88 Comm | 0.043327 | 0.043327 | 0.043327 | 0.0 | 3.43 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.02 Modify | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.12 Other | | 0.1191 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 252 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2218034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2218034 -453.14866 -453.14866 493.99101 598.82628 -88.830566 971.9773 -453.14866 0 2218100 -453.15645 -453.15645 -124.95509 -97.133004 -64.622371 -213.10991 -453.15645 0 2218200 -453.1594 -453.1594 -60.775668 -84.24329 -102.74495 4.6612397 -453.1594 0 2218300 -453.15957 -453.15957 -6.7203361 -9.1007596 -10.795536 -0.26471256 -453.15957 0 2218400 -453.1596 -453.1596 12.462138 14.147587 17.898477 5.3403499 -453.1596 0 2218500 -453.15962 -453.15962 -0.49517541 -2.3171355 -3.6942878 4.5258971 -453.15962 0 2218600 -453.15963 -453.15963 -1.186802 0.57140296 1.8184726 -5.9502817 -453.15963 0 2218700 -453.15982 -453.15982 168.17318 83.750585 197.85801 222.91096 -453.15982 0 2218800 -453.16 -453.16 -18.528774 -25.327037 -28.626845 -1.6324389 -453.16 0 2218900 -453.16005 -453.16005 19.64171 18.549515 16.429291 23.946326 -453.16005 0 2219000 -453.16007 -453.16007 14.193956 19.623418 27.511403 -4.5529529 -453.16007 0 2219100 -453.16011 -453.16011 7.0851605 4.6161608 2.3333926 14.305928 -453.16011 0 2219200 -453.16012 -453.16012 6.4450654 8.3954708 5.5315002 5.4082253 -453.16012 0 2219300 -453.16012 -453.16012 0.8689806 0.12946149 -0.5518497 3.02933 -453.16012 0 2219400 -453.16012 -453.16012 0.01093075 -0.079986116 0.023416344 0.089362022 -453.16012 0 2219500 -453.16012 -453.16012 -0.0017947359 -0.0061237618 -0.0034169287 0.0041564827 -453.16012 0 2219600 -453.16012 -453.16012 -0.0020943123 -0.0024224497 -0.00073752565 -0.0031229616 -453.16012 0 2219700 -453.16012 -453.16012 -0.00077172778 -0.0012903242 0.00026495553 -0.0012898147 -453.16012 0 2219750 -453.16012 -453.16012 -0.00034187526 -5.5632624e-05 -0.00013737913 -0.00083261404 -453.16012 0 Loop time of 1.85469 on 1 procs for 1716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.148664217 -453.160120291 -453.160120291 Force two-norm initial, final = 1.22349 1.83988e-06 Force max component initial, final = 1.03103 8.8223e-07 Final line search alpha, max atom move = 1 8.8223e-07 Iterations, force evaluations = 1716 3480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1301 | 1.1301 | 1.1301 | 0.0 | 60.93 Neigh | 0.50516 | 0.50516 | 0.50516 | 0.0 | 27.24 Comm | 0.078727 | 0.078727 | 0.078727 | 0.0 | 4.24 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.02 Modify | 0.0017409 | 0.0017409 | 0.0017409 | 0.0 | 0.09 Other | | 0.1386 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 1245 Dangerous builds = 986 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2219750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2219750 -453.15062 -453.15062 14.993701 220.01887 -48.116775 -126.921 -453.15062 0 2219800 -453.15119 -453.15119 -13.483412 -10.490554 -6.6606339 -23.299048 -453.15119 0 2219900 -453.15128 -453.15128 9.1974985 14.581044 17.767071 -4.7556201 -453.15128 0 2220000 -453.1513 -453.1513 -8.2436776 -5.6733897 4.8519926 -23.909636 -453.1513 0 2220100 -453.15132 -453.15132 -31.294002 -21.705237 -34.423727 -37.753041 -453.15132 0 2220200 -453.15136 -453.15136 -0.020229658 -0.52844316 -1.2829213 1.7506755 -453.15136 0 2220300 -453.15137 -453.15137 -2.1159644 -2.2281834 -2.255259 -1.8644507 -453.15137 0 2220400 -453.15137 -453.15137 -3.1043141 -3.4037898 -3.5773291 -2.3318233 -453.15137 0 2220500 -453.15137 -453.15137 -0.29565201 -1.1646239 1.4426475 -1.1649796 -453.15137 0 2220600 -453.15138 -453.15138 -1.7968343 -1.1247494 -0.87341921 -3.3923344 -453.15138 0 2220700 -453.15138 -453.15138 0.30744443 0.35039479 2.1192847 -1.5473462 -453.15138 0 2220800 -453.15138 -453.15138 0.029474785 0.03543263 -0.028248257 0.081239981 -453.15138 0 2220900 -453.15138 -453.15138 -0.0044153012 -0.050029823 0.027849737 0.0089341828 -453.15138 0 2221000 -453.15138 -453.15138 -0.0025527397 -0.0025990793 -0.0022066217 -0.002852518 -453.15138 0 2221100 -453.15138 -453.15138 -7.8211179e-05 -4.1541534e-05 -0.00010418462 -8.8907385e-05 -453.15138 0 2221129 -453.15138 -453.15138 1.7122934e-05 6.9700046e-06 3.2428935e-05 1.1969862e-05 -453.15138 0 Loop time of 1.36411 on 1 procs for 1379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.150621809 -453.151384082 -453.151384082 Force two-norm initial, final = 0.288846 4.33111e-08 Force max component initial, final = 0.233586 3.44302e-08 Final line search alpha, max atom move = 1 3.44302e-08 Iterations, force evaluations = 1379 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96551 | 0.96551 | 0.96551 | 0.0 | 70.78 Neigh | 0.22484 | 0.22484 | 0.22484 | 0.0 | 16.48 Comm | 0.052289 | 0.052289 | 0.052289 | 0.0 | 3.83 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Modify | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.11 Other | | 0.1197 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 528 Dangerous builds = 370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2221129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2221129 -453.11879 -453.11879 337.38938 363.24269 86.088333 562.83712 -453.11879 0 2221200 -453.12287 -453.12287 11.33329 19.973467 18.746752 -4.7203492 -453.12287 0 2221300 -453.12319 -453.12319 -18.374494 -27.564717 -24.988825 -2.5699415 -453.12319 0 2221400 -453.1232 -453.1232 -4.6322437 -6.8179682 -6.2461939 -0.83256899 -453.1232 0 2221500 -453.12321 -453.12321 -6.1331735 -5.3402446 -5.619431 -7.4398448 -453.12321 0 2221600 -453.12322 -453.12322 -1.4015826 -1.7202916 -1.6764577 -0.80799836 -453.12322 0 2221700 -453.12322 -453.12322 -0.22329113 -0.82150774 -0.45133388 0.60296823 -453.12322 0 2221800 -453.12322 -453.12322 1.1043476 0.99443172 1.1007492 1.2178617 -453.12322 0 2221900 -453.12322 -453.12322 -0.30093975 -0.37613584 -0.23594603 -0.29073739 -453.12322 0 2222000 -453.12322 -453.12322 -0.022325448 0.062806418 0.0011558188 -0.13093858 -453.12322 0 2222100 -453.12322 -453.12322 1.2880874 1.0101234 1.5466897 1.3074489 -453.12322 0 2222200 -453.12322 -453.12322 0.02535476 -0.0051710876 0.0038816764 0.077353692 -453.12322 0 2222300 -453.12322 -453.12322 0.0059773508 0.0019079286 -0.0060986488 0.022122773 -453.12322 0 2222400 -453.12322 -453.12322 0.0025566164 -0.00016005362 0.0052022779 0.0026276249 -453.12322 0 2222500 -453.12322 -453.12322 0.00018309523 0.00031198464 -0.00033906883 0.00057636988 -453.12322 0 2222530 -453.12322 -453.12322 0.0017099173 0.0008317786 0.0014894125 0.0028085607 -453.12322 0 Loop time of 1.28447 on 1 procs for 1401 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 = -453.118790059 -453.123220409 -453.123220409 Force two-norm initial, final = 0.73889 3.80011e-06 Force max component initial, final = 0.597525 2.98073e-06 Final line search alpha, max atom move = 1 2.98073e-06 Iterations, force evaluations = 1401 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94302 | 0.94302 | 0.94302 | 0.0 | 73.42 Neigh | 0.17706 | 0.17706 | 0.17706 | 0.0 | 13.78 Comm | 0.047169 | 0.047169 | 0.047169 | 0.0 | 3.67 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.02 Modify | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 0.12 Other | | 0.1155 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 420 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2222530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2222530 -453.0716 -453.0716 226.95183 329.47699 8.6101794 342.76832 -453.0716 0 2222600 -453.07427 -453.07427 36.408973 44.694554 48.554985 15.977381 -453.07427 0 2222700 -453.07443 -453.07443 -4.2837804 -9.7260793 0.82743836 -3.9527004 -453.07443 0 2222800 -453.07447 -453.07447 7.1588019 6.3145703 8.8274496 6.3343857 -453.07447 0 2222900 -453.07447 -453.07447 0.78156027 -2.5039155 4.8342169 0.014379368 -453.07447 0 2223000 -453.07447 -453.07447 0.46655517 0.096501384 -0.011984709 1.3151488 -453.07447 0 2223100 -453.07447 -453.07447 -0.31764091 -0.65080167 -0.81836534 0.51624428 -453.07447 0 2223200 -453.07447 -453.07447 0.29798146 0.5148791 0.38292638 -0.0038611124 -453.07447 0 2223300 -453.07447 -453.07447 -0.020397795 -0.023976586 -0.041766721 0.0045499223 -453.07447 0 2223400 -453.07447 -453.07447 -0.0068512696 -0.020994397 -0.011074655 0.011515243 -453.07447 0 2223499 -453.07447 -453.07447 0.0041558958 0.0053367 -0.00048211061 0.0076130979 -453.07447 0 Loop time of 0.92384 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.07159877 -453.074474246 -453.074474246 Force two-norm initial, final = 0.541557 1.92626e-05 Force max component initial, final = 0.364023 8.08363e-06 Final line search alpha, max atom move = 1 8.08363e-06 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66173 | 0.66173 | 0.66173 | 0.0 | 71.63 Neigh | 0.14507 | 0.14507 | 0.14507 | 0.0 | 15.70 Comm | 0.034803 | 0.034803 | 0.034803 | 0.0 | 3.77 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.10 Other | | 0.08111 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 335 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2223499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2223499 -453.00624 -453.00624 301.58978 286.63581 89.19301 528.94052 -453.00624 0 2223500 -453.00629 -453.00629 -180.0968 -176.13396 -325.20802 -38.948415 -453.00629 0 2223600 -453.00923 -453.00923 -21.123029 -42.3658 -6.2674407 -14.735847 -453.00923 0 2223700 -453.00924 -453.00924 -2.5831741 -4.24207 -4.2231089 0.71565669 -453.00924 0 2223800 -453.00924 -453.00924 -1.056346 -0.78814356 -0.94117253 -1.4397221 -453.00924 0 2223900 -453.00925 -453.00925 6.4061122 7.1497114 6.8062347 5.2623904 -453.00925 0 2224000 -453.00925 -453.00925 -0.20131306 -0.27987045 -0.30319586 -0.020872876 -453.00925 0 2224100 -453.00925 -453.00925 -0.049323322 -0.097573571 -0.017852992 -0.032543403 -453.00925 0 2224200 -453.00925 -453.00925 0.0038497746 0.0062568281 0.013552366 -0.0082598706 -453.00925 0 2224300 -453.00925 -453.00925 3.3656029e-05 8.6941177e-05 3.7223778e-05 -2.3196867e-05 -453.00925 0 2224400 -453.00925 -453.00925 2.0348645e-07 4.4303759e-06 1.2696696e-07 -3.9468836e-06 -453.00925 0 2224416 -453.00925 -453.00925 1.3379376e-06 1.315507e-05 3.0680745e-05 -3.9822002e-05 -453.00925 0 Loop time of 0.821712 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.006243933 -453.009246435 -453.009246435 Force two-norm initial, final = 0.688571 5.53519e-08 Force max component initial, final = 0.561891 4.23037e-08 Final line search alpha, max atom move = 1 4.23037e-08 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62891 | 0.62891 | 0.62891 | 0.0 | 76.54 Neigh | 0.084312 | 0.084312 | 0.084312 | 0.0 | 10.26 Comm | 0.029466 | 0.029466 | 0.029466 | 0.0 | 3.59 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.12 Other | | 0.07789 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 214 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2224416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2224416 -452.92367 -452.92367 477.04243 318.49697 238.29965 874.33066 -452.92367 0 2224500 -452.92861 -452.92861 -0.86805323 -13.395072 -11.332475 22.123388 -452.92861 0 2224600 -452.92871 -452.92871 -5.0202445 -8.9209361 -5.0770304 -1.0627669 -452.92871 0 2224700 -452.92871 -452.92871 0.2093471 0.25642011 -0.033243944 0.40486513 -452.92871 0 2224800 -452.92871 -452.92871 -0.035962491 -0.16253488 0.036438951 0.018208458 -452.92871 0 2224900 -452.92871 -452.92871 -0.0025538849 -0.046225142 0.043438148 -0.0048746597 -452.92871 0 2225000 -452.92871 -452.92871 -0.0043249596 0.055845001 -0.014179577 -0.054640303 -452.92871 0 2225100 -452.92871 -452.92871 -0.00014437306 0.00011125542 -0.00027801524 -0.00026635936 -452.92871 0 2225200 -452.92871 -452.92871 -2.6916312e-07 3.4336491e-07 2.8173036e-07 -1.4325846e-06 -452.92871 0 2225300 -452.92871 -452.92871 -9.072545e-08 -1.0975525e-07 -1.1475636e-07 -4.766474e-08 -452.92871 0 2225400 -452.92871 -452.92871 6.533141e-10 2.3359929e-08 -2.0412866e-08 -9.8712141e-10 -452.92871 0 2225442 -452.92871 -452.92871 2.0259219e-09 2.7627374e-09 2.1178977e-09 1.1971304e-09 -452.92871 0 Loop time of 0.900254 on 1 procs for 1026 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 = -452.923669657 -452.92871202 -452.92871202 Force two-norm initial, final = 1.05984 6.50287e-12 Force max component initial, final = 0.928897 2.93617e-12 Final line search alpha, max atom move = 1 2.93617e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70317 | 0.70317 | 0.70317 | 0.0 | 78.11 Neigh | 0.079069 | 0.079069 | 0.079069 | 0.0 | 8.78 Comm | 0.031158 | 0.031158 | 0.031158 | 0.0 | 3.46 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.12 Other | | 0.08564 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 176 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2225442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2225442 -452.84259 -452.84259 817.38808 804.38629 523.9736 1123.8044 -452.84259 0 2225500 -452.8506 -452.8506 20.577037 29.275356 30.76215 1.6936051 -452.8506 0 2225600 -452.85102 -452.85102 -19.520121 -21.586632 -20.016998 -16.956732 -452.85102 0 2225700 -452.85102 -452.85102 0.48018106 0.073103993 -0.21713577 1.584575 -452.85102 0 2225800 -452.85102 -452.85102 2.7798498 3.3449909 1.7286429 3.2659155 -452.85102 0 2225900 -452.85102 -452.85102 -0.10423846 -0.21709907 0.13811111 -0.23372742 -452.85102 0 2226000 -452.85102 -452.85102 0.15460576 0.20788566 0.15729249 0.098639139 -452.85102 0 2226060 -452.85102 -452.85102 -0.0025199469 -0.0086480448 0.00071718917 0.00037101497 -452.85102 0 Loop time of 0.5814 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.842585671 -452.851024846 -452.851024846 Force two-norm initial, final = 1.6101 1.77421e-05 Force max component initial, final = 1.19426 9.19285e-06 Final line search alpha, max atom move = 1 9.19285e-06 Iterations, force evaluations = 618 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40894 | 0.40894 | 0.40894 | 0.0 | 70.34 Neigh | 0.10046 | 0.10046 | 0.10046 | 0.0 | 17.28 Comm | 0.02222 | 0.02222 | 0.02222 | 0.0 | 3.82 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.11 Other | | 0.04905 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 238 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2226060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2226060 -452.77764 -452.77764 352.43922 66.663873 157.77588 832.87791 -452.77764 0 2226100 -452.78137 -452.78137 55.36709 76.757622 71.528353 17.815295 -452.78137 0 2226200 -452.78169 -452.78169 6.8231286 2.3980535 -6.8131824 24.884515 -452.78169 0 2226300 -452.78172 -452.78172 0.51762326 0.23999101 0.30670943 1.0061693 -452.78172 0 2226400 -452.78172 -452.78172 0.14453949 0.27882252 0.32541297 -0.17061701 -452.78172 0 2226500 -452.78172 -452.78172 0.23391293 0.43616417 0.15981296 0.10576166 -452.78172 0 2226599 -452.78172 -452.78172 0.00096045632 -0.0029339443 -0.01012695 0.015942263 -452.78172 0 Loop time of 0.566978 on 1 procs for 539 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 = -452.777635413 -452.781717403 -452.781717403 Force two-norm initial, final = 0.938861 3.65898e-05 Force max component initial, final = 0.88552 1.69465e-05 Final line search alpha, max atom move = 1 1.69465e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38739 | 0.38739 | 0.38739 | 0.0 | 68.33 Neigh | 0.10883 | 0.10883 | 0.10883 | 0.0 | 19.20 Comm | 0.021637 | 0.021637 | 0.021637 | 0.0 | 3.82 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.10 Other | | 0.04842 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 248 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2226599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2226599 -452.70444 -452.70444 347.71371 73.078326 164.70987 805.35294 -452.70444 0 2226600 -452.70454 -452.70454 -324.00185 -499.71387 -422.22635 -50.065333 -452.70454 0 2226700 -452.70811 -452.70811 -6.1216499 0.028673065 -3.4066935 -14.986929 -452.70811 0 2226800 -452.70812 -452.70812 0.40767278 -0.99996693 -1.3923903 3.6153755 -452.70812 0 2226900 -452.70813 -452.70813 -0.28701295 -1.9607238 -1.2891123 2.3887972 -452.70813 0 2227000 -452.70813 -452.70813 -0.10166168 -0.37466839 -0.2540329 0.32371626 -452.70813 0 2227100 -452.70813 -452.70813 0.30272735 -0.83438629 -0.30434299 2.0469113 -452.70813 0 2227200 -452.70813 -452.70813 -0.011409537 0.070669606 0.18971957 -0.29461779 -452.70813 0 2227300 -452.70813 -452.70813 -0.0017973287 -0.35698545 0.067890118 0.28370334 -452.70813 0 2227400 -452.70813 -452.70813 0.0032964448 -0.007690155 -0.0014471701 0.01902666 -452.70813 0 2227479 -452.70813 -452.70813 -0.00041451781 -0.00030550256 -0.00061200963 -0.00032604124 -452.70813 0 Loop time of 0.787159 on 1 procs for 880 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 = -452.704441405 -452.708128166 -452.708128166 Force two-norm initial, final = 0.910165 8.20013e-07 Force max component initial, final = 0.856431 6.50955e-07 Final line search alpha, max atom move = 1 6.50955e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60499 | 0.60499 | 0.60499 | 0.0 | 76.86 Neigh | 0.080332 | 0.080332 | 0.080332 | 0.0 | 10.21 Comm | 0.027433 | 0.027433 | 0.027433 | 0.0 | 3.49 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.11 Other | | 0.07335 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 201 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2227479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2227479 -452.63301 -452.63301 311.31669 52.111491 150.76261 731.07597 -452.63301 0 2227500 -452.63558 -452.63558 -24.157577 91.508471 15.19922 -179.18042 -452.63558 0 2227600 -452.63594 -452.63594 -11.014846 -9.7185269 -10.484753 -12.841258 -452.63594 0 2227700 -452.63597 -452.63597 -1.1130051 -1.4426969 -0.79315925 -1.1031593 -452.63597 0 2227800 -452.63597 -452.63597 0.1050361 -0.5722053 0.33089093 0.55642266 -452.63597 0 2227900 -452.63597 -452.63597 -0.12522262 -0.064361719 -0.35749939 0.046193258 -452.63597 0 2228000 -452.63597 -452.63597 -0.052471238 -0.1003399 -0.044748284 -0.012325534 -452.63597 0 2228100 -452.63597 -452.63597 -0.0098657663 -0.0025284646 -0.042283017 0.015214183 -452.63597 0 2228200 -452.63597 -452.63597 0.00092593904 0.0025102118 -0.00055821135 0.00082581668 -452.63597 0 2228300 -452.63597 -452.63597 -4.0958688e-06 -5.076022e-05 4.8778697e-05 -1.0306083e-05 -452.63597 0 2228400 -452.63597 -452.63597 6.7998744e-08 -1.4380135e-07 1.2100438e-07 2.2679321e-07 -452.63597 0 2228496 -452.63597 -452.63597 -9.0053672e-08 -2.678746e-07 -4.3848628e-08 4.1562216e-08 -452.63597 0 Loop time of 0.937751 on 1 procs for 1017 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 = -452.63300893 -452.635966656 -452.635966656 Force two-norm initial, final = 0.824719 3.03624e-10 Force max component initial, final = 0.777602 2.85019e-10 Final line search alpha, max atom move = 1 2.85019e-10 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73473 | 0.73473 | 0.73473 | 0.0 | 78.35 Neigh | 0.078837 | 0.078837 | 0.078837 | 0.0 | 8.41 Comm | 0.032196 | 0.032196 | 0.032196 | 0.0 | 3.43 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.12 Other | | 0.09064 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 180 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2228496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2228496 -452.566 -452.566 270.2918 33.461718 141.4263 635.98737 -452.566 0 2228500 -452.56621 -452.56621 -25.821047 -142.90303 -178.93886 244.37876 -452.56621 0 2228600 -452.56817 -452.56817 -24.619611 -50.172666 -15.768371 -7.9177946 -452.56817 0 2228700 -452.56819 -452.56819 -2.073395 -0.29133686 3.3088808 -9.2377288 -452.56819 0 2228800 -452.56819 -452.56819 -0.3559825 -0.71963413 -0.59927038 0.25095701 -452.56819 0 2228900 -452.56819 -452.56819 0.11047556 0.17682923 -0.058149887 0.21274735 -452.56819 0 2229000 -452.56819 -452.56819 0.0045180107 0.11724634 -0.076236953 -0.027455356 -452.56819 0 2229100 -452.56819 -452.56819 -0.003371241 -0.0089881412 -0.0060625209 0.004936939 -452.56819 0 2229200 -452.56819 -452.56819 0.0016225757 0.0083195414 -0.018667353 0.015215539 -452.56819 0 2229260 -452.56819 -452.56819 -6.4144823e-07 1.9630126e-05 -1.5626829e-05 -5.9276422e-06 -452.56819 0 Loop time of 0.712954 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 = -452.566000577 -452.568190686 -452.568190686 Force two-norm initial, final = 0.718415 5.40788e-08 Force max component initial, final = 0.676588 2.08896e-08 Final line search alpha, max atom move = 1 2.08896e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54078 | 0.54078 | 0.54078 | 0.0 | 75.85 Neigh | 0.079643 | 0.079643 | 0.079643 | 0.0 | 11.17 Comm | 0.025159 | 0.025159 | 0.025159 | 0.0 | 3.53 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.11 Other | | 0.06645 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 192 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2229260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2229260 -452.50543 -452.50543 237.50636 23.92663 152.80848 535.78398 -452.50543 0 2229300 -452.50686 -452.50686 21.763196 39.47705 31.059096 -5.246557 -452.50686 0 2229400 -452.50696 -452.50696 -3.8917334 -3.4702276 -5.9235075 -2.2814653 -452.50696 0 2229500 -452.50697 -452.50697 6.9351951 6.8635727 5.1256551 8.8163574 -452.50697 0 2229600 -452.50697 -452.50697 -0.26379547 -0.049607497 -0.36788782 -0.37389109 -452.50697 0 2229700 -452.50697 -452.50697 -0.032968625 -0.036934377 -0.032271232 -0.029700267 -452.50697 0 2229800 -452.50697 -452.50697 0.036356136 -0.0088845301 0.050721185 0.067231753 -452.50697 0 2229900 -452.50697 -452.50697 0.031666823 0.038718266 0.0026734649 0.053608738 -452.50697 0 2230000 -452.50697 -452.50697 -0.002233947 -0.012918308 0.00052432795 0.0056921392 -452.50697 0 2230100 -452.50697 -452.50697 -1.7603776e-05 -0.00047255264 0.0003858587 3.3882612e-05 -452.50697 0 2230123 -452.50697 -452.50697 9.6386837e-06 0.00010030296 4.6412186e-05 -0.0001177991 -452.50697 0 Loop time of 0.76963 on 1 procs for 863 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.50543327 -452.506970583 -452.506970583 Force two-norm initial, final = 0.613185 2.77304e-07 Force max component initial, final = 0.570081 1.25329e-07 Final line search alpha, max atom move = 1 1.25329e-07 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59836 | 0.59836 | 0.59836 | 0.0 | 77.75 Neigh | 0.070726 | 0.070726 | 0.070726 | 0.0 | 9.19 Comm | 0.026661 | 0.026661 | 0.026661 | 0.0 | 3.46 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.12 Other | | 0.07284 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15523 ave 15523 max 15523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15523 Ave neighs/atom = 133.819 Neighbor list builds = 168 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2230123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2230123 -452.45324 -452.45324 236.5964 40.378402 218.07283 451.33797 -452.45324 0 2230200 -452.45433 -452.45433 8.2778941 14.328101 1.121339 9.3842424 -452.45433 0 2230300 -452.45435 -452.45435 -4.5045211 -9.8706922 -2.2311817 -1.4116894 -452.45435 0 2230400 -452.45435 -452.45435 0.69706543 -1.0733338 2.5463877 0.61814235 -452.45435 0 2230500 -452.45435 -452.45435 0.078245455 -0.029799443 0.05869451 0.2058413 -452.45435 0 2230600 -452.45435 -452.45435 -0.078304244 0.01008119 -0.016401946 -0.22859198 -452.45435 0 2230700 -452.45435 -452.45435 0.0024835028 0.0045305491 0.0018111766 0.0011087828 -452.45435 0 2230800 -452.45435 -452.45435 0.00022774876 0.0005068013 -0.0015024968 0.0016789418 -452.45435 0 2230900 -452.45435 -452.45435 1.8783206e-05 1.0992062e-05 2.2349175e-05 2.3008381e-05 -452.45435 0 2231000 -452.45435 -452.45435 3.5272978e-08 1.4917543e-07 1.2568149e-07 -1.6903798e-07 -452.45435 0 2231100 -452.45435 -452.45435 3.2229314e-09 -9.8240668e-09 1.9490868e-08 1.9925224e-12 -452.45435 0 2231158 -452.45435 -452.45435 1.5275294e-08 1.8372634e-08 -1.7977132e-09 2.9250962e-08 -452.45435 0 Loop time of 0.918197 on 1 procs for 1035 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.453240375 -452.45435056 -452.45435056 Force two-norm initial, final = 0.550663 3.87391e-11 Force max component initial, final = 0.4803 3.11275e-11 Final line search alpha, max atom move = 1 3.11275e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73231 | 0.73231 | 0.73231 | 0.0 | 79.76 Neigh | 0.063524 | 0.063524 | 0.063524 | 0.0 | 6.92 Comm | 0.031045 | 0.031045 | 0.031045 | 0.0 | 3.38 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.12 Other | | 0.09002 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15519 ave 15519 max 15519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15519 Ave neighs/atom = 133.784 Neighbor list builds = 150 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2231158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2231158 -452.41264 -452.41264 329.51211 149.57472 410.79024 428.17137 -452.41264 0 2231200 -452.41367 -452.41367 34.138896 11.923733 -4.8634956 95.35645 -452.41367 0 2231300 -452.41373 -452.41373 7.6176169 13.39434 12.892953 -3.4344422 -452.41373 0 2231400 -452.41374 -452.41374 -0.91919651 -1.2225502 -0.46176959 -1.0732697 -452.41374 0 2231500 -452.41374 -452.41374 -0.3952021 -0.22642389 -0.12436692 -0.83481549 -452.41374 0 2231600 -452.41374 -452.41374 -2.0040958 -1.8421991 -3.1412008 -1.0288875 -452.41374 0 2231700 -452.41374 -452.41374 -0.88680627 -0.5194909 -0.83320336 -1.3077245 -452.41374 0 2231800 -452.41374 -452.41374 -0.024192646 -0.030441386 -0.014111526 -0.028025028 -452.41374 0 2231900 -452.41374 -452.41374 -4.1244889e-05 0.0010326205 -0.0013863819 0.00023002667 -452.41374 0 2232000 -452.41374 -452.41374 -9.6804913e-08 9.2687769e-08 -1.8549441e-07 -1.976081e-07 -452.41374 0 2232100 -452.41374 -452.41374 7.6258069e-08 1.4218053e-07 1.0433262e-07 -1.7738942e-08 -452.41374 0 2232200 -452.41374 -452.41374 1.6897388e-08 2.6260602e-08 5.8733195e-09 1.8558242e-08 -452.41374 0 2232300 -452.41374 -452.41374 -2.1454792e-10 -1.3781004e-09 -1.3103111e-09 2.0447678e-09 -452.41374 0 2232339 -452.41374 -452.41374 -3.8839201e-09 -1.0607819e-08 -8.2425119e-09 7.198571e-09 -452.41374 0 Loop time of 1.04448 on 1 procs for 1181 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 = -452.412642412 -452.413737387 -452.413737387 Force two-norm initial, final = 0.662953 1.63172e-11 Force max component initial, final = 0.455715 1.12938e-11 Final line search alpha, max atom move = 1 1.12938e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83803 | 0.83803 | 0.83803 | 0.0 | 80.23 Neigh | 0.06644 | 0.06644 | 0.06644 | 0.0 | 6.36 Comm | 0.034937 | 0.034937 | 0.034937 | 0.0 | 3.34 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.12 Other | | 0.1036 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 154 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2232339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2232339 -452.39205 -452.39205 519.11472 546.61988 539.98149 470.74279 -452.39205 0 2232400 -452.39323 -452.39323 -19.758834 -7.9539568 -4.0760093 -47.246536 -452.39323 0 2232500 -452.39329 -452.39329 4.1891593 6.5154661 11.432427 -5.3804148 -452.39329 0 2232600 -452.3933 -452.3933 2.6270094 1.6754199 2.5952316 3.6103766 -452.3933 0 2232700 -452.3933 -452.3933 0.67399367 0.46673753 0.83223796 0.7230055 -452.3933 0 2232800 -452.3933 -452.3933 0.23468329 0.22681518 0.27578659 0.2014481 -452.3933 0 2232900 -452.3933 -452.3933 -0.0011647726 -0.0069777588 -0.0025040615 0.0059875024 -452.3933 0 2233000 -452.3933 -452.3933 -0.00015700651 0.00078712459 -0.00027229442 -0.00098584969 -452.3933 0 2233100 -452.3933 -452.3933 -9.094633e-08 1.4665617e-07 -2.6016071e-07 -1.5933445e-07 -452.3933 0 2233138 -452.3933 -452.3933 -3.9705579e-07 -4.3740649e-07 -2.9267197e-07 -4.6108892e-07 -452.3933 0 Loop time of 0.748653 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.392052837 -452.393297879 -452.393297879 Force two-norm initial, final = 0.968958 8.8448e-10 Force max component initial, final = 0.581907 4.90999e-10 Final line search alpha, max atom move = 1 4.90999e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56674 | 0.56674 | 0.56674 | 0.0 | 75.70 Neigh | 0.08451 | 0.08451 | 0.08451 | 0.0 | 11.29 Comm | 0.026486 | 0.026486 | 0.026486 | 0.0 | 3.54 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.12 Other | | 0.06987 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 Neighbor list builds = 200 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2233138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2233138 -452.39264 -452.39264 62.986339 192.28374 -80.251234 76.926508 -452.39264 0 2233200 -452.39271 -452.39271 -2.2014647 -1.3857881 -1.1795293 -4.0390767 -452.39271 0 2233300 -452.39272 -452.39272 -0.096487572 -0.18381495 0.08377512 -0.18942289 -452.39272 0 2233400 -452.39272 -452.39272 0.33258322 0.075805143 0.56370716 0.35823736 -452.39272 0 2233500 -452.39272 -452.39272 -0.67278406 -0.20806555 -1.2436823 -0.56660435 -452.39272 0 2233600 -452.39272 -452.39272 0.25638987 0.56460324 0.28814638 -0.083580018 -452.39272 0 2233700 -452.39272 -452.39272 0.061321263 0.080231482 0.0015313915 0.10220092 -452.39272 0 2233800 -452.39272 -452.39272 0.00106268 0.00077005773 0.0038164437 -0.0013984615 -452.39272 0 2233900 -452.39272 -452.39272 1.6300121e-06 1.3406326e-05 -8.9374715e-06 4.2118182e-07 -452.39272 0 2233952 -452.39272 -452.39272 5.1126861e-08 -7.1614124e-07 -1.0072816e-06 1.8768034e-06 -452.39272 0 Loop time of 0.673646 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.392638106 -452.392719685 -452.392719685 Force two-norm initial, final = 0.238353 4.07228e-09 Force max component initial, final = 0.204755 1.99857e-09 Final line search alpha, max atom move = 1 1.99857e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5555 | 0.5555 | 0.5555 | 0.0 | 82.46 Neigh | 0.026787 | 0.026787 | 0.026787 | 0.0 | 3.98 Comm | 0.022262 | 0.022262 | 0.022262 | 0.0 | 3.30 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.13 Other | | 0.06807 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2233952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2233952 -452.3948 -452.3948 -144.37833 -294.15238 5.3595763 -144.34217 -452.3948 0 2234000 -452.39495 -452.39495 3.1484318 4.8641266 5.6119028 -1.0307341 -452.39495 0 2234100 -452.39496 -452.39496 -4.9781344 -13.737211 -1.9718179 0.77462553 -452.39496 0 2234200 -452.39496 -452.39496 -0.40421119 -1.7235798 -0.84486201 1.3558083 -452.39496 0 2234300 -452.39496 -452.39496 -0.23034504 -0.17404996 0.011854873 -0.52884004 -452.39496 0 2234400 -452.39496 -452.39496 0.023190146 0.047006166 -0.067527358 0.090091631 -452.39496 0 2234500 -452.39496 -452.39496 -0.00010539617 -0.0012392664 0.00084677933 7.6298562e-05 -452.39496 0 2234600 -452.39496 -452.39496 8.7320392e-05 -0.0011916524 -0.001027821 0.0024814345 -452.39496 0 2234700 -452.39496 -452.39496 -0.00021165575 -0.00021287299 -0.00019791727 -0.00022417699 -452.39496 0 2234715 -452.39496 -452.39496 2.1138385e-08 -5.0172016e-06 -6.2693787e-06 1.1349995e-05 -452.39496 0 Loop time of 0.646467 on 1 procs for 763 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.394800876 -452.39495895 -452.39495895 Force two-norm initial, final = 0.351711 1.49218e-08 Force max component initial, final = 0.313242 1.20858e-08 Final line search alpha, max atom move = 1 1.20858e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52219 | 0.52219 | 0.52219 | 0.0 | 80.78 Neigh | 0.037347 | 0.037347 | 0.037347 | 0.0 | 5.78 Comm | 0.021718 | 0.021718 | 0.021718 | 0.0 | 3.36 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.12 Other | | 0.06425 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 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 : 2234715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2234715 -452.41741 -452.41741 -474.16913 -460.64346 -511.53023 -450.3337 -452.41741 0 2234800 -452.41866 -452.41866 0.13205668 -1.0198434 -2.323601 3.7396144 -452.41866 0 2234900 -452.41869 -452.41869 1.9147053 7.1940012 -4.346548 2.8966627 -452.41869 0 2235000 -452.41869 -452.41869 -0.57938747 1.3522131 -1.4106158 -1.6797598 -452.41869 0 2235100 -452.41869 -452.41869 -0.02572764 -0.024214745 -0.016447776 -0.036520398 -452.41869 0 2235200 -452.41869 -452.41869 -0.012631033 -0.024679766 -0.0032744609 -0.0099388721 -452.41869 0 2235300 -452.41869 -452.41869 -0.011740115 -0.0062304723 -0.030660173 0.001670301 -452.41869 0 2235400 -452.41869 -452.41869 0.017245077 0.018490053 0.01766615 0.015579027 -452.41869 0 2235500 -452.41869 -452.41869 0.0010838213 0.0010692911 0.0014375946 0.00074457828 -452.41869 0 2235600 -452.41869 -452.41869 3.015696e-06 9.3221562e-06 5.0897266e-06 -5.3647948e-06 -452.41869 0 2235700 -452.41869 -452.41869 1.1347813e-07 -2.6662864e-07 6.2579563e-07 -1.873259e-08 -452.41869 0 2235800 -452.41869 -452.41869 8.5370317e-09 -2.7728918e-10 7.6940503e-09 1.8194334e-08 -452.41869 0 2235829 -452.41869 -452.41869 -1.4605955e-08 -3.5599307e-08 2.5276763e-09 -1.0746236e-08 -452.41869 0 Loop time of 0.892567 on 1 procs for 1114 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 = -452.417413943 -452.418690465 -452.418690465 Force two-norm initial, final = 0.88535 3.98108e-11 Force max component initial, final = 0.544686 3.7899e-11 Final line search alpha, max atom move = 1 3.7899e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71559 | 0.71559 | 0.71559 | 0.0 | 80.17 Neigh | 0.060053 | 0.060053 | 0.060053 | 0.0 | 6.73 Comm | 0.030326 | 0.030326 | 0.030326 | 0.0 | 3.40 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.12 Other | | 0.08537 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15529 Ave neighs/atom = 133.871 Neighbor list builds = 150 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2235829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2235829 -452.46024 -452.46024 -327.51865 -121.636 -427.93774 -432.98221 -452.46024 0 2235900 -452.4613 -452.4613 -40.230531 -42.728394 -42.674175 -35.289025 -452.4613 0 2236000 -452.46133 -452.46133 1.8504119 2.3542434 3.4356822 -0.2386898 -452.46133 0 2236100 -452.46134 -452.46134 -0.60846448 -0.61928195 -0.79647153 -0.40963997 -452.46134 0 2236200 -452.46134 -452.46134 0.0054818293 -0.012931847 -0.027386151 0.056763486 -452.46134 0 2236300 -452.46134 -452.46134 0.0066822654 0.072026792 -0.032451048 -0.019528948 -452.46134 0 2236400 -452.46134 -452.46134 0.00097471081 0.0064859597 0.0015849735 -0.0051468008 -452.46134 0 2236500 -452.46134 -452.46134 2.3909453e-06 6.1720063e-05 -4.4870158e-05 -9.6770687e-06 -452.46134 0 2236600 -452.46134 -452.46134 -3.2804652e-07 -4.9358606e-07 -6.183322e-07 1.2777872e-07 -452.46134 0 2236693 -452.46134 -452.46134 6.8543379e-08 5.7942696e-08 4.6099952e-08 1.0158749e-07 -452.46134 0 Loop time of 0.692673 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.460242371 -452.461336303 -452.461336303 Force two-norm initial, final = 0.672326 1.38872e-10 Force max component initial, final = 0.460914 1.0813e-10 Final line search alpha, max atom move = 1 1.0813e-10 Iterations, force evaluations = 864 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53846 | 0.53846 | 0.53846 | 0.0 | 77.74 Neigh | 0.066145 | 0.066145 | 0.066145 | 0.0 | 9.55 Comm | 0.023919 | 0.023919 | 0.023919 | 0.0 | 3.45 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.12 Other | | 0.06319 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 170 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2236693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2236693 -452.514 -452.514 -240.00972 -26.531237 -239.01471 -454.48322 -452.514 0 2236700 -452.51437 -452.51437 -288.58779 -257.13494 -382.75379 -225.87464 -452.51437 0 2236800 -452.51512 -452.51512 2.3278545 -1.4853201 -1.6715756 10.140459 -452.51512 0 2236900 -452.51515 -452.51515 -2.0675723 -2.2001495 -2.1209163 -1.8816511 -452.51515 0 2237000 -452.51515 -452.51515 0.58581734 1.1457332 1.7712388 -1.15952 -452.51515 0 2237100 -452.51515 -452.51515 -1.9279482 -2.4916234 0.7169279 -4.0091492 -452.51515 0 2237200 -452.51515 -452.51515 -0.033387514 0.17826908 -0.091529365 -0.18690225 -452.51515 0 2237300 -452.51515 -452.51515 -0.029610118 -0.075907416 -0.083853842 0.070930904 -452.51515 0 2237400 -452.51515 -452.51515 0.028087888 0.030183283 0.030161211 0.023919171 -452.51515 0 2237500 -452.51515 -452.51515 0.00077203612 0.0020175116 0.0014742051 -0.0011756083 -452.51515 0 2237600 -452.51515 -452.51515 0.0001259493 0.00014795655 2.342751e-05 0.00020646384 -452.51515 0 2237700 -452.51515 -452.51515 -2.9117644e-05 -1.7969446e-05 2.3670796e-05 -9.3054282e-05 -452.51515 0 2237781 -452.51515 -452.51515 4.1418347e-06 1.8516681e-05 -5.6319845e-06 -4.5919256e-07 -452.51515 0 Loop time of 0.95892 on 1 procs for 1088 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 = -452.51400184 -452.515154879 -452.515154879 Force two-norm initial, final = 0.562285 2.08628e-08 Force max component initial, final = 0.483707 1.97016e-08 Final line search alpha, max atom move = 1 1.97016e-08 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72364 | 0.72364 | 0.72364 | 0.0 | 75.46 Neigh | 0.11099 | 0.11099 | 0.11099 | 0.0 | 11.57 Comm | 0.034245 | 0.034245 | 0.034245 | 0.0 | 3.57 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.11 Other | | 0.0888 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 262 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2237781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2237781 -452.57555 -452.57555 -239.31175 -15.736818 -175.73817 -526.46025 -452.57555 0 2237800 -452.57676 -452.57676 -50.448551 -58.452331 -60.137042 -32.75628 -452.57676 0 2237900 -452.57711 -452.57711 -7.3830261 -4.8887256 -4.308053 -12.9523 -452.57711 0 2238000 -452.57713 -452.57713 -11.722877 -15.335998 -16.014822 -3.8178104 -452.57713 0 2238100 -452.57713 -452.57713 -0.19835442 0.10816918 0.064009889 -0.76724234 -452.57713 0 2238200 -452.57713 -452.57713 0.051122024 -0.07254391 0.10962508 0.1162849 -452.57713 0 2238300 -452.57713 -452.57713 0.14817323 0.47345449 -0.26784524 0.23891043 -452.57713 0 2238400 -452.57713 -452.57713 0.17594684 0.1331176 0.93889054 -0.54416763 -452.57713 0 2238487 -452.57713 -452.57713 0.013214536 0.061475921 0.043595157 -0.065427468 -452.57713 0 Loop time of 0.630618 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.5755514 -452.577131436 -452.577131436 Force two-norm initial, final = 0.609949 0.000106795 Force max component initial, final = 0.560229 6.96305e-05 Final line search alpha, max atom move = 1 6.96305e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4532 | 0.4532 | 0.4532 | 0.0 | 71.87 Neigh | 0.098234 | 0.098234 | 0.098234 | 0.0 | 15.58 Comm | 0.02348 | 0.02348 | 0.02348 | 0.0 | 3.72 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.11 Other | | 0.05488 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 240 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2238487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2238487 -452.64314 -452.64314 -263.05005 -26.429943 -163.1844 -599.53582 -452.64314 0 2238500 -452.64471 -452.64471 482.78372 370.58844 336.08198 741.68076 -452.64471 0 2238600 -452.6453 -452.6453 -24.339811 -26.596783 -29.284206 -17.138444 -452.6453 0 2238700 -452.64535 -452.64535 -15.325942 -13.23056 1.0907058 -33.837972 -452.64535 0 2238800 -452.64535 -452.64535 -5.8650897 -4.9294801 -4.6729189 -7.9928703 -452.64535 0 2238900 -452.64536 -452.64536 -0.22097059 0.041167065 -0.72856488 0.024486045 -452.64536 0 2239000 -452.64536 -452.64536 -1.1229513 -1.3797974 -1.4445889 -0.54446744 -452.64536 0 2239100 -452.64536 -452.64536 -0.48928184 -0.33584228 -1.3167095 0.18470626 -452.64536 0 2239200 -452.64536 -452.64536 0.19410088 0.1112075 0.28876149 0.18233365 -452.64536 0 2239300 -452.64536 -452.64536 -0.0032363823 -0.0092634552 0.00054548553 -0.00099117722 -452.64536 0 2239400 -452.64536 -452.64536 -0.00071398968 -0.0011134133 -0.00079262678 -0.00023592891 -452.64536 0 2239489 -452.64536 -452.64536 0.00019172393 0.00027364812 -8.0318564e-05 0.00038184225 -452.64536 0 Loop time of 0.91355 on 1 procs for 1002 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.643140071 -452.645358602 -452.645358602 Force two-norm initial, final = 0.685134 6.71588e-07 Force max component initial, final = 0.637895 4.06323e-07 Final line search alpha, max atom move = 1 4.06323e-07 Iterations, force evaluations = 1002 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67222 | 0.67222 | 0.67222 | 0.0 | 73.58 Neigh | 0.12325 | 0.12325 | 0.12325 | 0.0 | 13.49 Comm | 0.033705 | 0.033705 | 0.033705 | 0.0 | 3.69 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.11 Other | | 0.0832 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 306 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2239489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2239489 -452.71292 -452.71292 -357.91372 -86.149931 -169.61043 -817.98078 -452.71292 0 2239500 -452.71585 -452.71585 -191.52752 -227.39275 -185.11887 -162.07095 -452.71585 0 2239600 -452.71809 -452.71809 -45.356159 -35.137223 -14.647412 -86.283841 -452.71809 0 2239700 -452.71834 -452.71834 2.7376348 -0.64744491 -2.5910662 11.451416 -452.71834 0 2239800 -452.71835 -452.71835 -5.9587307 -5.7137065 -5.9233724 -6.2391131 -452.71835 0 2239900 -452.71836 -452.71836 -4.9770967 -9.2558159 -4.666728 -1.0087462 -452.71836 0 2240000 -452.71836 -452.71836 -3.0604729 -1.6179823 -3.6615898 -3.9018466 -452.71836 0 2240100 -452.71836 -452.71836 -1.074127 -1.2194964 -1.1751804 -0.82770425 -452.71836 0 2240200 -452.71836 -452.71836 0.53825513 0.30004804 0.37459576 0.9401216 -452.71836 0 2240300 -452.71836 -452.71836 -0.031944346 -0.061951947 -0.013132442 -0.020748648 -452.71836 0 2240400 -452.71836 -452.71836 -0.0010181896 -0.0010843529 -0.00090913167 -0.0010610841 -452.71836 0 2240418 -452.71836 -452.71836 -5.9301581e-05 5.283959e-05 -1.8278521e-05 -0.00021246581 -452.71836 0 Loop time of 0.930685 on 1 procs for 929 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.712919097 -452.71836335 -452.71836335 Force two-norm initial, final = 0.919585 8.64597e-07 Force max component initial, final = 0.87017 2.87008e-07 Final line search alpha, max atom move = 1 2.87008e-07 Iterations, force evaluations = 929 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66369 | 0.66369 | 0.66369 | 0.0 | 71.31 Neigh | 0.14598 | 0.14598 | 0.14598 | 0.0 | 15.69 Comm | 0.035022 | 0.035022 | 0.035022 | 0.0 | 3.76 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.11 Other | | 0.08475 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 324 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2240418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2240418 -452.80369 -452.80369 -514.5541 -155.22637 -172.90477 -1215.5312 -452.80369 0 2240500 -452.81049 -452.81049 -3.141583 5.6883879 6.3340353 -21.447172 -452.81049 0 2240600 -452.81095 -452.81095 -3.3438554 -3.9375811 -4.0428991 -2.0510858 -452.81095 0 2240700 -452.81097 -452.81097 2.1564962 -0.25603131 3.4598017 3.2657182 -452.81097 0 2240800 -452.81097 -452.81097 1.5438772 -7.4914386 3.1086102 9.0144602 -452.81097 0 2240900 -452.81098 -452.81098 3.113889 10.203042 3.1208761 -3.9822508 -452.81098 0 2241000 -452.81098 -452.81098 1.9185984 0.65754406 2.5251161 2.5731351 -452.81098 0 2241100 -452.81098 -452.81098 -0.0038213086 -0.011728417 -0.0013174701 0.0015819608 -452.81098 0 2241200 -452.81098 -452.81098 0.00030965556 -0.00052111706 0.0018514671 -0.00040138337 -452.81098 0 2241300 -452.81098 -452.81098 0.00040798768 0.00036742126 0.00039582169 0.0004607201 -452.81098 0 2241400 -452.81098 -452.81098 0.00040481563 0.00057713252 0.00045924485 0.00017806951 -452.81098 0 2241500 -452.81098 -452.81098 7.5656039e-06 7.4472172e-06 7.4378902e-06 7.8117043e-06 -452.81098 0 2241600 -452.81098 -452.81098 -4.619081e-07 -3.7777551e-07 -5.3171251e-07 -4.7623627e-07 -452.81098 0 2241700 -452.81098 -452.81098 6.7754108e-08 6.452995e-08 5.4701637e-08 8.4030737e-08 -452.81098 0 2241733 -452.81098 -452.81098 1.6073119e-08 2.4022524e-08 6.2434164e-09 1.7953416e-08 -452.81098 0 Loop time of 1.08822 on 1 procs for 1315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.803692706 -452.810976642 -452.810976642 Force two-norm initial, final = 1.34406 3.85905e-11 Force max component initial, final = 1.29261 2.55301e-11 Final line search alpha, max atom move = 1 2.55301e-11 Iterations, force evaluations = 1315 2673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83783 | 0.83783 | 0.83783 | 0.0 | 76.99 Neigh | 0.11081 | 0.11081 | 0.11081 | 0.0 | 10.18 Comm | 0.038268 | 0.038268 | 0.038268 | 0.0 | 3.52 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.11 Other | | 0.09985 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 292 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2241733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2241733 -452.90023 -452.90023 -404.17522 -97.306494 -195.69758 -919.52158 -452.90023 0 2241800 -452.90587 -452.90587 -68.748262 -60.979552 -59.349226 -85.91601 -452.90587 0 2241900 -452.90619 -452.90619 81.401817 91.564543 81.497509 71.1434 -452.90619 0 2242000 -452.90622 -452.90622 0.89741313 -0.016178416 -0.10179462 2.8102124 -452.90622 0 2242100 -452.90622 -452.90622 -0.72936983 -0.19086897 -1.0205648 -0.97667567 -452.90622 0 2242200 -452.90622 -452.90622 -0.0013699134 0.017648007 0.027509649 -0.049267396 -452.90622 0 2242300 -452.90622 -452.90622 -0.013540652 0.014136737 0.003852431 -0.058611124 -452.90622 0 2242400 -452.90622 -452.90622 -0.0038406542 -0.0038049739 -0.0060649691 -0.0016520196 -452.90622 0 2242427 -452.90622 -452.90622 0.00046234086 0.00029448513 0.00038209741 0.00071044005 -452.90622 0 Loop time of 0.605698 on 1 procs for 694 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 = -452.900227247 -452.906221285 -452.906221285 Force two-norm initial, final = 1.04022 2.3021e-06 Force max component initial, final = 0.977487 7.78328e-07 Final line search alpha, max atom move = 1 7.78328e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42786 | 0.42786 | 0.42786 | 0.0 | 70.64 Neigh | 0.10287 | 0.10287 | 0.10287 | 0.0 | 16.98 Comm | 0.023 | 0.023 | 0.023 | 0.0 | 3.80 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.10 Other | | 0.05124 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 273 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2242427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2242427 -453.01113 -453.01113 -686.89407 -604.14137 -466.76147 -989.77937 -453.01113 0 2242500 -453.01879 -453.01879 3.0376038 -18.148172 -7.1797106 34.440694 -453.01879 0 2242600 -453.01905 -453.01905 -3.8056533 -14.419991 14.199875 -11.196844 -453.01905 0 2242700 -453.01906 -453.01906 0.36594248 -0.57236202 -0.83591092 2.5061004 -453.01906 0 2242800 -453.01906 -453.01906 0.42846839 0.64556934 -0.0013493462 0.64118517 -453.01906 0 2242900 -453.01907 -453.01907 2.6656162 1.3925401 3.7310158 2.8732927 -453.01907 0 2242955 -453.01907 -453.01907 0.082637356 0.10809717 0.069897141 0.069917761 -453.01907 0 Loop time of 0.545688 on 1 procs for 528 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 = -453.011132456 -453.019067725 -453.019067725 Force two-norm initial, final = 1.3698 0.000179927 Force max component initial, final = 1.05182 0.000114824 Final line search alpha, max atom move = 1 0.000114824 Iterations, force evaluations = 528 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36168 | 0.36168 | 0.36168 | 0.0 | 66.28 Neigh | 0.11555 | 0.11555 | 0.11555 | 0.0 | 21.18 Comm | 0.021831 | 0.021831 | 0.021831 | 0.0 | 4.00 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.11 Other | | 0.04595 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 277 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2242955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2242955 -453.12757 -453.12757 -319.11895 -121.24748 -205.94453 -630.16485 -453.12757 0 2243000 -453.1319 -453.1319 6.8042161 42.152733 86.128582 -107.86867 -453.1319 0 2243100 -453.13219 -453.13219 4.8455092 8.4041238 5.3666835 0.76572023 -453.13219 0 2243200 -453.13227 -453.13227 -4.2119272 -2.5949277 -2.8241393 -7.2167145 -453.13227 0 2243300 -453.13227 -453.13227 0.1609898 -0.18254454 0.33165355 0.3338604 -453.13227 0 2243400 -453.13227 -453.13227 -0.60127893 -0.47271739 -0.94415521 -0.38696421 -453.13227 0 2243500 -453.13227 -453.13227 -0.064363711 -0.042449886 -0.070743142 -0.079898106 -453.13227 0 2243600 -453.13227 -453.13227 -0.019425436 -0.0027798655 -0.017623129 -0.037873315 -453.13227 0 2243648 -453.13227 -453.13227 -0.023655863 -0.013553502 -0.037280891 -0.020133197 -453.13227 0 Loop time of 0.633871 on 1 procs for 693 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 = -453.127569979 -453.132271064 -453.132271064 Force two-norm initial, final = 0.764377 6.39606e-05 Force max component initial, final = 0.669384 3.95918e-05 Final line search alpha, max atom move = 1 3.95918e-05 Iterations, force evaluations = 693 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46083 | 0.46083 | 0.46083 | 0.0 | 72.70 Neigh | 0.090519 | 0.090519 | 0.090519 | 0.0 | 14.28 Comm | 0.023679 | 0.023679 | 0.023679 | 0.0 | 3.74 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.11 Other | | 0.058 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 258 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2243648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2243648 -453.23209 -453.23209 -87.018058 28.706924 -122.35494 -167.40616 -453.23209 0 2243700 -453.23452 -453.23452 -65.943059 -175.25696 -12.154694 -10.417519 -453.23452 0 2243800 -453.2346 -453.2346 2.268966 0.42611855 -0.086228896 6.4670085 -453.2346 0 2243900 -453.2346 -453.2346 6.9247077 8.2858127 6.2916446 6.1966657 -453.2346 0 2244000 -453.2346 -453.2346 -0.12471688 -0.36582027 -0.095371633 0.087041265 -453.2346 0 2244100 -453.2346 -453.2346 0.58758625 0.37344578 1.1602097 0.22910326 -453.2346 0 2244200 -453.2346 -453.2346 -0.01836441 -0.060168321 -0.15712718 0.16220227 -453.2346 0 2244292 -453.2346 -453.2346 -0.0022990019 -0.0020367482 -0.0026966385 -0.002163619 -453.2346 0 Loop time of 0.602186 on 1 procs for 644 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 = -453.23208615 -453.234601891 -453.234601891 Force two-norm initial, final = 0.310372 4.67199e-06 Force max component initial, final = 0.177784 2.86361e-06 Final line search alpha, max atom move = 1 2.86361e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44043 | 0.44043 | 0.44043 | 0.0 | 73.14 Neigh | 0.081901 | 0.081901 | 0.081901 | 0.0 | 13.60 Comm | 0.022703 | 0.022703 | 0.022703 | 0.0 | 3.77 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.11 Other | | 0.05637 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 196 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2244292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2244292 -453.32167 -453.32167 -100.07234 -57.268092 -54.036594 -188.91232 -453.32167 0 2244300 -453.32345 -453.32345 -73.703818 -56.718236 -56.702388 -107.69083 -453.32345 0 2244400 -453.32393 -453.32393 20.008972 4.2784851 -1.7768582 57.525289 -453.32393 0 2244500 -453.32399 -453.32399 1.6957167 1.7746139 1.7912681 1.5212681 -453.32399 0 2244600 -453.32401 -453.32401 0.27609992 -4.3168517 -4.8764119 10.021563 -453.32401 0 2244700 -453.32402 -453.32402 -2.3827035 -22.821019 7.144528 8.5283807 -453.32402 0 2244800 -453.32402 -453.32402 -0.6097078 1.324212 1.6746027 -4.8279382 -453.32402 0 2244900 -453.32403 -453.32403 -0.40292743 -0.83739782 0.13632708 -0.50771155 -453.32403 0 2245000 -453.32403 -453.32403 -1.5073552 -2.2462561 -1.3736606 -0.90214891 -453.32403 0 2245100 -453.32403 -453.32403 -0.018009242 -0.35931953 -0.56480267 0.87009447 -453.32403 0 2245200 -453.32403 -453.32403 -0.013890695 -0.0079420276 -0.010902514 -0.022827544 -453.32403 0 2245300 -453.32403 -453.32403 -0.00014798085 0.0032997874 -0.00026535888 -0.003478371 -453.32403 0 2245400 -453.32403 -453.32403 0.0025381178 0.00042266834 -0.0017136392 0.0089053243 -453.32403 0 2245500 -453.32403 -453.32403 0.00097360337 0.0004561555 0.0010232713 0.0014413833 -453.32403 0 2245600 -453.32403 -453.32403 0.0030094734 0.0026246265 0.0043212702 0.0020825237 -453.32403 0 2245700 -453.32403 -453.32403 0.00037453168 0.00028692204 0.00042851133 0.00040816167 -453.32403 0 2245797 -453.32403 -453.32403 -2.0410059e-05 -7.5042414e-05 9.1248531e-06 4.6873845e-06 -453.32403 0 Loop time of 1.44064 on 1 procs for 1505 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 = -453.321672194 -453.324027781 -453.324027781 Force two-norm initial, final = 0.293081 8.12893e-08 Force max component initial, final = 0.200601 7.96752e-08 Final line search alpha, max atom move = 1 7.96752e-08 Iterations, force evaluations = 1505 3077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0499 | 1.0499 | 1.0499 | 0.0 | 72.88 Neigh | 0.19413 | 0.19413 | 0.19413 | 0.0 | 13.48 Comm | 0.051978 | 0.051978 | 0.051978 | 0.0 | 3.61 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.02 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.11 Other | | 0.1428 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15520 ave 15520 max 15520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15520 Ave neighs/atom = 133.793 Neighbor list builds = 444 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2245797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2245797 -453.38618 -453.38618 -442.56086 -436.58076 18.649755 -909.75157 -453.38618 0 2245800 -453.38646 -453.38646 -267.22708 -282.05501 -330.25702 -189.36921 -453.38646 0 2245900 -453.38995 -453.38995 -53.288528 7.7401072 -25.073599 -142.53209 -453.38995 0 2246000 -453.3901 -453.3901 3.1639559 0.85070121 -1.3763703 10.017537 -453.3901 0 2246100 -453.39014 -453.39014 6.3363431 3.3474051 2.5876877 13.073936 -453.39014 0 2246200 -453.39014 -453.39014 6.4906903 7.9833179 8.3344526 3.1543002 -453.39014 0 2246300 -453.39015 -453.39015 -8.7869065 -8.5115805 -8.7712728 -9.0778661 -453.39015 0 2246400 -453.39015 -453.39015 -0.094938865 -0.20168526 0.21288322 -0.29601455 -453.39015 0 2246500 -453.39015 -453.39015 -0.00035031148 0.004211204 0.0022925206 -0.0075546591 -453.39015 0 2246600 -453.39015 -453.39015 -0.00022377543 -0.00023853808 -0.00021025977 -0.00022252844 -453.39015 0 2246627 -453.39015 -453.39015 4.7100853e-06 -3.772221e-05 9.5219936e-05 -4.336747e-05 -453.39015 0 Loop time of 0.787702 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.38618311 -453.390151824 -453.390151824 Force two-norm initial, final = 1.09188 1.1856e-07 Force max component initial, final = 0.965974 1.0105e-07 Final line search alpha, max atom move = 1 1.0105e-07 Iterations, force evaluations = 830 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55075 | 0.55075 | 0.55075 | 0.0 | 69.92 Neigh | 0.13559 | 0.13559 | 0.13559 | 0.0 | 17.21 Comm | 0.030651 | 0.030651 | 0.030651 | 0.0 | 3.89 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.11 Other | | 0.06969 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 356 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2246627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2246627 -453.42958 -453.42958 -218.19269 -332.04909 102.99955 -425.52854 -453.42958 0 2246700 -453.4306 -453.4306 -7.8433749 0.54315532 0.14080812 -24.214088 -453.4306 0 2246800 -453.43065 -453.43065 -2.7550205 -3.0501351 -6.5333179 1.3183914 -453.43065 0 2246900 -453.43065 -453.43065 -2.8391028 -3.6187698 -4.9242981 0.02575967 -453.43065 0 2247000 -453.43065 -453.43065 0.12136666 -0.0063306858 0.58215042 -0.21171976 -453.43065 0 2247100 -453.43065 -453.43065 0.0016879965 0.13490993 0.077515222 -0.20736116 -453.43065 0 2247119 -453.43065 -453.43065 0.023063952 0.075062062 -0.028446259 0.022576052 -453.43065 0 Loop time of 0.43454 on 1 procs for 492 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 = -453.42958347 -453.430651779 -453.430651779 Force two-norm initial, final = 0.595517 9.26859e-05 Force max component initial, final = 0.451729 7.96885e-05 Final line search alpha, max atom move = 1 7.96885e-05 Iterations, force evaluations = 492 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30487 | 0.30487 | 0.30487 | 0.0 | 70.16 Neigh | 0.074495 | 0.074495 | 0.074495 | 0.0 | 17.14 Comm | 0.016947 | 0.016947 | 0.016947 | 0.0 | 3.90 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.11 Other | | 0.03767 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 202 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2247119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2247119 -453.44668 -453.44668 -94.581016 -283.96469 179.30278 -179.08114 -453.44668 0 2247200 -453.44691 -453.44691 16.607755 19.161112 20.133328 10.528825 -453.44691 0 2247300 -453.44692 -453.44692 -0.24206898 -0.61421897 -0.18158946 0.069601492 -453.44692 0 2247400 -453.44692 -453.44692 0.11397684 -0.3940162 0.32587613 0.41007058 -453.44692 0 2247500 -453.44692 -453.44692 -0.014574593 -0.026382841 0.00076477432 -0.018105713 -453.44692 0 2247600 -453.44692 -453.44692 -0.0007321637 -0.0023260885 -0.0013316474 0.0014612448 -453.44692 0 2247700 -453.44692 -453.44692 -0.0045277819 -0.0051539128 -0.0047180196 -0.0037114132 -453.44692 0 2247800 -453.44692 -453.44692 -0.00023866546 -0.00023108438 9.3303934e-06 -0.00049424239 -453.44692 0 2247900 -453.44692 -453.44692 6.5215362e-07 -5.6037286e-07 1.1602886e-06 1.3565452e-06 -453.44692 0 2247915 -453.44692 -453.44692 2.2873583e-07 5.8672504e-07 5.0198119e-07 -4.0249874e-07 -453.44692 0 Loop time of 0.618743 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 = -453.446678214 -453.446922888 -453.446922888 Force two-norm initial, final = 0.407217 1.0929e-09 Force max component initial, final = 0.301418 6.22903e-10 Final line search alpha, max atom move = 1 6.22903e-10 Iterations, force evaluations = 796 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48872 | 0.48872 | 0.48872 | 0.0 | 78.99 Neigh | 0.046809 | 0.046809 | 0.046809 | 0.0 | 7.57 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 3.47 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.13 Other | | 0.0608 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 109 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 : 2247915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2247915 -453.44216 -453.44216 30.705921 -205.25818 241.30408 56.071856 -453.44216 0 2248000 -453.44224 -453.44224 -2.3473818 -0.52774629 -7.2952478 0.7808488 -453.44224 0 2248100 -453.44224 -453.44224 0.057217057 0.35078957 0.12637732 -0.30551571 -453.44224 0 2248200 -453.44224 -453.44224 -0.41331786 -0.033787454 -0.8389676 -0.36719852 -453.44224 0 2248300 -453.44224 -453.44224 0.037792516 -0.026828354 0.12035242 0.019853481 -453.44224 0 2248393 -453.44224 -453.44224 -0.0011573255 0.021595381 -0.031801081 0.0067337235 -453.44224 0 Loop time of 0.331275 on 1 procs for 478 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 = -453.44216288 -453.442241494 -453.442241494 Force two-norm initial, final = 0.341921 4.45469e-05 Force max component initial, final = 0.256124 3.37467e-05 Final line search alpha, max atom move = 1 3.37467e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27628 | 0.27628 | 0.27628 | 0.0 | 83.40 Neigh | 0.0095203 | 0.0095203 | 0.0095203 | 0.0 | 2.87 Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 3.36 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.13 Other | | 0.03385 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2248393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2248393 -453.42113 -453.42113 142.11518 -112.61105 282.94525 256.01134 -453.42113 0 2248400 -453.42143 -453.42143 -26.889253 -28.216992 24.89302 -77.343787 -453.42143 0 2248500 -453.42152 -453.42152 0.24566451 -0.72086807 -1.0417998 2.4996614 -453.42152 0 2248600 -453.42152 -453.42152 0.20842602 -1.2836828 2.1447927 -0.23583184 -453.42152 0 2248700 -453.42152 -453.42152 0.23354097 0.10707371 0.10228963 0.49125956 -453.42152 0 2248800 -453.42152 -453.42152 -0.035138957 -0.041225172 -0.028950638 -0.035241061 -453.42152 0 2248900 -453.42152 -453.42152 -0.049916739 -0.032913864 -0.062580658 -0.054255693 -453.42152 0 2249000 -453.42152 -453.42152 0.00097221209 0.0060023642 -0.001182088 -0.00190364 -453.42152 0 2249031 -453.42152 -453.42152 0.0024579654 0.003587606 1.9317407e-05 0.0037669729 -453.42152 0 Loop time of 0.527207 on 1 procs for 638 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 = -453.42112755 -453.42151901 -453.42151901 Force two-norm initial, final = 0.428271 5.59154e-06 Force max component initial, final = 0.300327 3.99816e-06 Final line search alpha, max atom move = 1 3.99816e-06 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41218 | 0.41218 | 0.41218 | 0.0 | 78.18 Neigh | 0.045437 | 0.045437 | 0.045437 | 0.0 | 8.62 Comm | 0.018407 | 0.018407 | 0.018407 | 0.0 | 3.49 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.11 Other | | 0.05044 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 112 Dangerous builds = 82 All done Total wall time: 0:43:01 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.88486 3.88486 3.88486 Created orthogonal box = (0 0 0) to (4.75796 2.74701 130.09) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.34395 5.49402 6.72877 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 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -452.64224 -452.64224 3114.6964 817.42842 817.42842 7709.2324 -452.64224 0 100 -453.07051 -453.07051 -1623.9492 -1307.0211 -1307.0446 -2257.7818 -453.07051 0 200 -453.07943 -453.07943 -65.618847 -38.498538 -50.075185 -108.28282 -453.07943 0 300 -453.0803 -453.0803 -4.6619132 8.7560994 -12.016963 -10.724876 -453.0803 0 400 -453.08039 -453.08039 3.7030855 3.0866974 0.60794356 7.4146156 -453.08039 0 500 -453.08042 -453.08042 2.2991314 3.2077561 -0.58690526 4.2765435 -453.08042 0 600 -453.08042 -453.08042 -3.4112854 -4.0824304 -3.9638404 -2.1875852 -453.08042 0 700 -453.08042 -453.08042 -0.10522814 -1.6118786 0.68417812 0.61201603 -453.08042 0 800 -453.08043 -453.08043 0.052661982 -0.12115249 0.090230157 0.18890828 -453.08043 0 900 -453.08043 -453.08043 -0.9549145 -1.6258748 -0.76181094 -0.47705779 -453.08043 0 1000 -453.39535 -453.39535 107.25338 126.19638 63.893884 131.66987 -453.39535 0 1100 -453.41356 -453.41356 -866.44791 -1363.2112 -605.73551 -630.39702 -453.41356 0 1200 -453.42906 -453.42906 224.28489 121.54558 188.83518 362.47391 -453.42906 0 1300 -453.44082 -453.44082 -11.68899 54.958756 -6.5740612 -83.451665 -453.44082 0 1400 -453.44182 -453.44182 -141.31734 -131.24511 -4.8124541 -287.89446 -453.44182 0 1500 -453.44365 -453.44365 -5.9789064 -8.9651169 -1.7174202 -7.2541821 -453.44365 0 1600 -453.44806 -453.44806 -222.41075 -308.19537 -213.26792 -145.76897 -453.44806 0 1700 -453.44954 -453.44954 -33.211425 -56.356164 -8.3240584 -34.954051 -453.44954 0 1800 -453.44993 -453.44993 -12.462058 45.04545 -76.176629 -6.2549957 -453.44993 0 1900 -453.45501 -453.45501 9.8152301 29.179124 2.943448 -2.6768814 -453.45501 0 2000 -453.45814 -453.45814 -18.239651 49.834936 -71.836351 -32.71754 -453.45814 0 2100 -453.45942 -453.45942 32.803426 40.870438 10.403677 47.136162 -453.45942 0 2200 -453.46023 -453.46023 -105.84652 -170.79219 -34.045537 -112.70184 -453.46023 0 2300 -453.46058 -453.46058 -13.008297 -28.937461 16.088004 -26.175433 -453.46058 0 2400 -453.46092 -453.46092 5.1707214 4.960926 6.5521129 3.9991252 -453.46092 0 2500 -453.46104 -453.46104 181.02709 185.41427 259.3032 98.363791 -453.46104 0 2600 -453.46113 -453.46113 -10.462341 -7.2383859 -8.3664646 -15.782172 -453.46113 0 2700 -453.46117 -453.46117 7.5935188 7.9207624 9.8021161 5.0576778 -453.46117 0 2800 -453.46118 -453.46118 1.1826961 10.193402 -9.0800476 2.4347341 -453.46118 0 2900 -453.4613 -453.4613 6.8505706 16.207378 2.6432825 1.7010517 -453.4613 0 3000 -453.46131 -453.46131 -2.242821 -5.2056552 0.81487162 -2.3376793 -453.46131 0 3100 -453.46131 -453.46131 -0.16132037 -0.31750678 -0.32278836 0.15633405 -453.46131 0 3200 -453.46131 -453.46131 0.26617412 0.23007471 0.25288307 0.31556458 -453.46131 0 3300 -453.46131 -453.46131 -0.22631399 -0.2591182 -0.22600599 -0.19381778 -453.46131 0 3400 -453.46131 -453.46131 -0.071471791 -0.13493972 -0.0139389 -0.065536753 -453.46131 0 3500 -453.46131 -453.46131 0.10987744 0.094900979 0.094532398 0.14019895 -453.46131 0 3600 -453.46131 -453.46131 0.00022477543 0.0042062437 0.026629495 -0.030161412 -453.46131 0 3700 -453.46131 -453.46131 0.0056605315 0.0067164346 0.013773884 -0.0035087238 -453.46131 0 3800 -453.46131 -453.46131 -8.0559318e-05 0.00040803109 0.001607549 -0.0022572581 -453.46131 0 3900 -453.46131 -453.46131 0.00045896035 0.00012985768 0.0008487929 0.00039823045 -453.46131 0 3987 -453.46131 -453.46131 0.032884838 0.032551077 0.031780993 0.034322444 -453.46131 0 Loop time of 3.31739 on 1 procs for 3987 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 = -452.642243847 -453.461305687 -453.461305687 Force two-norm initial, final = 8.88596 6.05102e-05 Force max component initial, final = 8.18134 3.64095e-05 Final line search alpha, max atom move = 1 3.64095e-05 Iterations, force evaluations = 3987 7977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2912 | 2.2912 | 2.2912 | 0.0 | 69.07 Neigh | 0.59426 | 0.59426 | 0.59426 | 0.0 | 17.91 Comm | 0.13417 | 0.13417 | 0.13417 | 0.0 | 4.04 Output | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.297 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15523 ave 15523 max 15523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15523 Ave neighs/atom = 133.819 Neighbor list builds = 1552 Dangerous builds = 1027 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3987 -452.6838 -452.6838 2753.086 2506.3274 -577.98095 6330.9114 -452.6838 0 4000 -452.9716 -452.9716 3430.6099 4752.168 1540.2999 3999.3617 -452.9716 0 4100 -453.35152 -453.35152 -1300.8504 -1757.5439 -1558.2948 -586.71256 -453.35152 0 4200 -453.40188 -453.40188 587.38519 633.6672 394.35237 734.13601 -453.40188 0 4300 -453.4206 -453.4206 -141.18937 -235.11979 -188.77826 0.32994386 -453.4206 0 4400 -453.42519 -453.42519 -22.252354 5.0459808 -56.055315 -15.747727 -453.42519 0 4500 -453.43468 -453.43468 108.77185 73.222721 143.98304 109.10979 -453.43468 0 4600 -453.43674 -453.43674 -47.539112 -57.830763 -20.205755 -64.580818 -453.43674 0 4700 -453.44102 -453.44102 87.155296 194.86071 165.23646 -98.631276 -453.44102 0 4800 -453.44201 -453.44201 14.423323 27.960101 -3.8041833 19.114052 -453.44201 0 4900 -453.44272 -453.44272 -4.7561261 -5.0050626 -6.3188631 -2.9444525 -453.44272 0 5000 -453.44354 -453.44354 -31.481504 -26.611745 -26.960793 -40.871972 -453.44354 0 5100 -453.4437 -453.4437 54.141737 70.282828 63.278052 28.864332 -453.4437 0 5200 -453.44439 -453.44439 12.603995 41.623867 23.697675 -27.509558 -453.44439 0 5300 -453.44506 -453.44506 -7.1396858 -3.6975192 -3.1761152 -14.545423 -453.44506 0 5400 -453.44519 -453.44519 8.3825701 9.361483 9.6861936 6.1000337 -453.44519 0 5500 -453.44559 -453.44559 6.1195991 19.630772 17.734315 -19.00629 -453.44559 0 5600 -453.4458 -453.4458 -360.47069 -282.16037 -344.45773 -454.79396 -453.4458 0 5700 -453.44705 -453.44705 -3.0078882 4.2878449 0.0072431827 -13.318753 -453.44705 0 5800 -453.44716 -453.44716 -56.138897 -53.632927 -46.211664 -68.5721 -453.44716 0 5900 -453.44721 -453.44721 5.7626003 8.29119 8.5751277 0.42148316 -453.44721 0 6000 -453.44724 -453.44724 17.805736 29.812397 9.3736938 14.231118 -453.44724 0 6100 -453.44725 -453.44725 0.99095856 6.263287 7.2476884 -10.5381 -453.44725 0 6200 -453.44754 -453.44754 -3.7638297 -6.9977006 -6.2278002 1.9340116 -453.44754 0 6300 -453.44754 -453.44754 -0.068968083 -0.3121531 -0.36218537 0.46743422 -453.44754 0 6400 -453.44755 -453.44755 -0.67670932 -0.60454634 -0.33659994 -1.0889817 -453.44755 0 6500 -453.44755 -453.44755 -0.23068 0.74748598 -0.97703567 -0.46249032 -453.44755 0 6600 -453.44755 -453.44755 -0.33963071 -0.65312501 -0.032181771 -0.33358536 -453.44755 0 6700 -453.44755 -453.44755 -0.14247805 -0.34655058 0.025581167 -0.10646473 -453.44755 0 6800 -453.44755 -453.44755 -0.21524492 -0.20739981 -0.1979822 -0.24035275 -453.44755 0 6900 -453.44755 -453.44755 0.37304284 0.17805905 -1.5410501 2.4821195 -453.44755 0 7000 -453.44755 -453.44755 -0.25260317 -0.23136108 -0.17029733 -0.3561511 -453.44755 0 7100 -453.44755 -453.44755 -1.9875058 -2.4179604 -0.65563148 -2.8889254 -453.44755 0 7200 -453.44755 -453.44755 0.067701339 0.095100117 0.015024496 0.092979405 -453.44755 0 7300 -453.44755 -453.44755 -0.068057523 0.038800095 0.015683855 -0.25865652 -453.44755 0 7400 -453.44755 -453.44755 0.13817862 0.15415848 0.14236866 0.11800872 -453.44755 0 7500 -453.44755 -453.44755 -0.10928919 -0.18978135 0.034727801 -0.17281403 -453.44755 0 7600 -453.44755 -453.44755 0.039016176 -0.034956881 0.00092510489 0.15108031 -453.44755 0 7700 -453.44755 -453.44755 0.024066311 0.017129377 0.032411045 0.022658511 -453.44755 0 7800 -453.44755 -453.44755 0.0072424631 0.015198163 0.0014873293 0.0050418967 -453.44755 0 7900 -453.44755 -453.44755 -0.001417642 -0.023066314 0.0072851939 0.011528194 -453.44755 0 8000 -453.44755 -453.44755 0.0049696787 0.00039756242 0.0069291895 0.0075822843 -453.44755 0 8100 -453.44755 -453.44755 0.00073859336 -0.00094949391 0.0028889622 0.00027631179 -453.44755 0 8200 -453.44755 -453.44755 8.2058778e-05 0.00037141495 0.00041869796 -0.00054393658 -453.44755 0 8300 -453.44755 -453.44755 1.4957078e-06 -9.2095168e-06 -5.5671428e-06 1.9263783e-05 -453.44755 0 8400 -453.44755 -453.44755 0.00090085842 0.0010167807 0.00089527162 0.00079052294 -453.44755 0 8500 -453.44755 -453.44755 5.9201772e-08 4.3273935e-06 -3.2254942e-06 -9.242939e-07 -453.44755 0 8600 -453.44755 -453.44755 -1.9514155e-05 -1.68211e-05 -2.0379013e-05 -2.134235e-05 -453.44755 0 8700 -453.44755 -453.44755 3.7984446e-09 3.3946712e-08 -6.5771944e-08 4.3220566e-08 -453.44755 0 8751 -453.44755 -453.44755 2.3600078e-09 9.021593e-07 2.1453738e-06 -3.040453e-06 -453.44755 0 Loop time of 4.34741 on 1 procs for 4764 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 = -452.683795243 -453.447547677 -453.447547677 Force two-norm initial, final = 7.7671 4.10236e-09 Force max component initial, final = 6.71958 3.2266e-09 Final line search alpha, max atom move = 1 3.2266e-09 Iterations, force evaluations = 4764 9919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9851 | 2.9851 | 2.9851 | 0.0 | 68.66 Neigh | 0.77301 | 0.77301 | 0.77301 | 0.0 | 17.78 Comm | 0.17835 | 0.17835 | 0.17835 | 0.0 | 4.10 Output | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.41 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 1974 Dangerous builds = 1408 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8751 -453.44728 -453.44728 1.6370511 -36.163042 38.049871 3.0243244 -453.44728 0 8800 -453.44728 -453.44728 -0.10119343 -0.098173235 -0.097140685 -0.10826638 -453.44728 0 8900 -453.44728 -453.44728 0.043618478 -0.008627696 0.080710305 0.058772825 -453.44728 0 9000 -453.44728 -453.44728 0.002099478 -0.0022435054 0.00053975327 0.008002186 -453.44728 0 9072 -453.44728 -453.44728 0.0034895415 -0.0096221838 0.017144294 0.0029465139 -453.44728 0 Loop time of 0.209456 on 1 procs for 321 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 = -453.44728309 -453.447284856 -453.447284856 Force two-norm initial, final = 0.0558299 2.18128e-05 Force max component initial, final = 0.0403867 1.81965e-05 Final line search alpha, max atom move = 1 1.81965e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17774 | 0.17774 | 0.17774 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072093 | 0.0072093 | 0.0072093 | 0.0 | 3.44 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.04 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.14 Other | | 0.02412 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9072 -453.44651 -453.44651 4.9077103 -33.743727 39.443892 9.0229655 -453.44651 0 9100 -453.44651 -453.44651 0.10598964 0.033748081 0.20195055 0.082270286 -453.44651 0 9200 -453.44651 -453.44651 -0.080031483 -0.26251444 0.16013613 -0.13771614 -453.44651 0 9239 -453.44651 -453.44651 -0.030171832 -0.046669598 -0.011927332 -0.031918566 -453.44651 0 Loop time of 0.111431 on 1 procs for 167 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 = -453.446508574 -453.44651068 -453.44651068 Force two-norm initial, final = 0.055993 7.83734e-05 Force max component initial, final = 0.0418663 4.9538e-05 Final line search alpha, max atom move = 1 4.9538e-05 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093154 | 0.093154 | 0.093154 | 0.0 | 83.60 Neigh | 0.001487 | 0.001487 | 0.001487 | 0.0 | 1.33 Comm | 0.0038841 | 0.0038841 | 0.0038841 | 0.0 | 3.49 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.04 Modify | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.13 Other | | 0.01272 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 9239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9239 -453.44524 -453.44524 8.0743842 -31.296908 40.702709 14.817351 -453.44524 0 9300 -453.44525 -453.44525 -0.068594802 -0.033247496 -0.029589618 -0.14294729 -453.44525 0 9400 -453.44525 -453.44525 -0.09933533 -0.1673744 -0.045340096 -0.085291493 -453.44525 0 9500 -453.44525 -453.44525 -0.14781411 -0.46605582 0.12796693 -0.10535344 -453.44525 0 9553 -453.44525 -453.44525 0.083242558 0.14409824 0.021192931 0.084436499 -453.44525 0 Loop time of 0.259443 on 1 procs for 314 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 = -453.445244388 -453.445247187 -453.445247187 Force two-norm initial, final = 0.056886 0.000193901 Force max component initial, final = 0.0432026 0.000152955 Final line search alpha, max atom move = 1 0.000152955 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22365 | 0.22365 | 0.22365 | 0.0 | 86.20 Neigh | 0.0020349 | 0.0020349 | 0.0020349 | 0.0 | 0.78 Comm | 0.0077634 | 0.0077634 | 0.0077634 | 0.0 | 2.99 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.11 Other | | 0.02565 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9553 -453.44351 -453.44351 11.311121 -28.581129 41.932537 20.581955 -453.44351 0 9600 -453.44352 -453.44352 2.334612 1.2380559 2.8734989 2.8922812 -453.44352 0 9700 -453.44352 -453.44352 0.093741259 0.10236062 0.15053953 0.028323634 -453.44352 0 9800 -453.44352 -453.44352 0.10120617 0.048503584 0.11528654 0.13982838 -453.44352 0 9900 -453.44352 -453.44352 0.1222278 0.12649844 0.09095487 0.1492301 -453.44352 0 10000 -453.44352 -453.44352 0.016817662 0.024596025 0.027137981 -0.0012810222 -453.44352 0 10100 -453.44352 -453.44352 0.0064422909 0.0052350148 0.003017945 0.011073913 -453.44352 0 10180 -453.44352 -453.44352 0.0010219352 0.00026704686 0.0038718688 -0.00107311 -453.44352 0 Loop time of 0.468571 on 1 procs for 627 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 = -453.443513283 -453.443517108 -453.443517108 Force two-norm initial, final = 0.0584192 4.32352e-06 Force max component initial, final = 0.0445081 4.10956e-06 Final line search alpha, max atom move = 1 4.10956e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3944 | 0.3944 | 0.3944 | 0.0 | 84.17 Neigh | 0.0028782 | 0.0028782 | 0.0028782 | 0.0 | 0.61 Comm | 0.016054 | 0.016054 | 0.016054 | 0.0 | 3.43 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.14 Other | | 0.05447 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10180 -453.44134 -453.44134 14.267029 -26.16963 43.017749 25.952967 -453.44134 0 10200 -453.44134 -453.44134 -1.2687034 -1.4527704 -1.593281 -0.76005881 -453.44134 0 10300 -453.44134 -453.44134 -0.022261147 -0.037396158 -0.074249932 0.044862649 -453.44134 0 10400 -453.44134 -453.44134 -0.066088504 0.072160679 -0.11341522 -0.15701097 -453.44134 0 10500 -453.44134 -453.44134 -0.028764807 -0.0633627 -0.037978782 0.015047061 -453.44134 0 10600 -453.44134 -453.44134 0.002321016 -0.0013867204 -0.0052782844 0.013628053 -453.44134 0 10700 -453.44134 -453.44134 2.6955932e-05 -0.00036186001 0.00055584215 -0.00011311434 -453.44134 0 10800 -453.44134 -453.44134 -4.1253431e-06 -5.8059655e-06 -1.4711547e-06 -5.098909e-06 -453.44134 0 10900 -453.44134 -453.44134 2.0171674e-09 -1.2319111e-08 8.8985605e-08 -7.0614992e-08 -453.44134 0 11000 -453.44134 -453.44134 4.7224113e-08 6.4792339e-08 6.5951736e-08 1.0928263e-08 -453.44134 0 11078 -453.44134 -453.44134 1.524897e-08 5.6526327e-09 1.75712e-08 2.2523076e-08 -453.44134 0 Loop time of 0.842405 on 1 procs for 898 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 = -453.441338601 -453.441343699 -453.441343699 Force two-norm initial, final = 0.060574 3.1031e-11 Force max component initial, final = 0.0456602 2.39065e-11 Final line search alpha, max atom move = 1 2.39065e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73733 | 0.73733 | 0.73733 | 0.0 | 87.53 Neigh | 0.0019145 | 0.0019145 | 0.0019145 | 0.0 | 0.23 Comm | 0.023172 | 0.023172 | 0.023172 | 0.0 | 2.75 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.11 Other | | 0.07885 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 11078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11078 -453.43874 -453.43874 17.207695 -23.599182 44.020168 31.2021 -453.43874 0 11100 -453.43875 -453.43875 -0.33915669 -1.8775707 -1.1832833 2.0433839 -453.43875 0 11200 -453.43875 -453.43875 1.9596013 1.6386576 2.3751155 1.8650307 -453.43875 0 11300 -453.43875 -453.43875 0.032473071 0.049517 0.02197441 0.025927803 -453.43875 0 11400 -453.43875 -453.43875 0.18460072 0.042691996 0.33926871 0.17184145 -453.43875 0 11481 -453.43875 -453.43875 -0.0021349238 -0.00119033 -0.00419128 -0.0010231614 -453.43875 0 Loop time of 0.287881 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.438743995 -453.438750616 -453.438750616 Force two-norm initial, final = 0.0631225 9.90246e-06 Force max component initial, final = 0.0467245 4.44866e-06 Final line search alpha, max atom move = 1 4.44866e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24259 | 0.24259 | 0.24259 | 0.0 | 84.27 Neigh | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.55 Comm | 0.0099072 | 0.0099072 | 0.0099072 | 0.0 | 3.44 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.13 Other | | 0.03334 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 11481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11481 -453.43575 -453.43575 20.045011 -21.023425 44.923816 36.234643 -453.43575 0 11500 -453.43576 -453.43576 -8.513992 -6.6533077 -5.9152948 -12.973373 -453.43576 0 11600 -453.43576 -453.43576 -0.067882225 0.048122567 -0.60784519 0.35607595 -453.43576 0 11700 -453.43576 -453.43576 -0.023799799 -0.014766503 -0.030167559 -0.026465333 -453.43576 0 11800 -453.43576 -453.43576 -0.0096858943 0.001265317 -0.021104984 -0.0092180163 -453.43576 0 11899 -453.43576 -453.43576 -3.2705116e-05 -0.00035457117 0.00025969396 -3.2381304e-06 -453.43576 0 Loop time of 0.322273 on 1 procs for 418 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 = -453.435753415 -453.435761761 -453.435761761 Force two-norm initial, final = 0.0659832 4.84243e-07 Force max component initial, final = 0.0476841 3.76375e-07 Final line search alpha, max atom move = 1 3.76375e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27019 | 0.27019 | 0.27019 | 0.0 | 83.84 Neigh | 0.0033677 | 0.0033677 | 0.0033677 | 0.0 | 1.04 Comm | 0.011042 | 0.011042 | 0.011042 | 0.0 | 3.43 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.14 Other | | 0.03713 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11899 -453.43239 -453.43239 22.774315 -18.452226 45.735243 41.039926 -453.43239 0 11900 -453.43239 -453.43239 -33.036935 -58.93713 -15.058538 -25.115138 -453.43239 0 12000 -453.4324 -453.4324 -0.025596345 0.80117661 -0.68284924 -0.1951164 -453.4324 0 12096 -453.4324 -453.4324 0.010647031 0.044565377 0.012958523 -0.025582807 -453.4324 0 Loop time of 0.143624 on 1 procs for 197 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 = -453.432390924 -453.432401139 -453.432401139 Force two-norm initial, final = 0.069056 7.03128e-05 Force max component initial, final = 0.0485458 4.73064e-05 Final line search alpha, max atom move = 1 4.73064e-05 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1158 | 0.1158 | 0.1158 | 0.0 | 80.63 Neigh | 0.0071597 | 0.0071597 | 0.0071597 | 0.0 | 4.99 Comm | 0.0050986 | 0.0050986 | 0.0050986 | 0.0 | 3.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.13 Other | | 0.01535 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12096 -453.42868 -453.42868 25.393659 -15.853661 46.452538 45.582101 -453.42868 0 12100 -453.42868 -453.42868 0.512645 -10.459608 -7.5251035 19.522647 -453.42868 0 12200 -453.42869 -453.42869 -2.3863409 -2.471989 -1.761438 -2.9255956 -453.42869 0 12300 -453.42869 -453.42869 0.063750224 0.2766688 0.26402456 -0.34944269 -453.42869 0 12400 -453.42869 -453.42869 0.024788448 0.054427977 0.066565458 -0.046628091 -453.42869 0 12500 -453.42869 -453.42869 -3.3898397e-05 -0.00070911621 0.00072469431 -0.00011727329 -453.42869 0 12600 -453.42869 -453.42869 -4.0396358e-07 -2.0865678e-06 -2.4008057e-07 1.1147576e-06 -453.42869 0 12614 -453.42869 -453.42869 -1.3455034e-07 -1.9357351e-06 1.1215691e-06 4.1051499e-07 -453.42869 0 Loop time of 0.436381 on 1 procs for 518 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 = -453.428680487 -453.428692736 -453.428692736 Force two-norm initial, final = 0.0722202 2.48278e-09 Force max component initial, final = 0.0493077 2.05481e-09 Final line search alpha, max atom move = 1 2.05481e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36213 | 0.36213 | 0.36213 | 0.0 | 82.98 Neigh | 0.016484 | 0.016484 | 0.016484 | 0.0 | 3.78 Comm | 0.013963 | 0.013963 | 0.013963 | 0.0 | 3.20 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.12 Other | | 0.04316 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12614 -453.42465 -453.42465 27.865622 -13.370501 47.038105 49.929261 -453.42465 0 12700 -453.42466 -453.42466 -0.056810619 -0.52338473 -0.57957467 0.93252755 -453.42466 0 12800 -453.42466 -453.42466 0.017062577 0.022461566 0.018864168 0.0098619989 -453.42466 0 12900 -453.42466 -453.42466 0.044011327 0.086544556 -0.045589789 0.091079214 -453.42466 0 13000 -453.42466 -453.42466 0.012368952 0.013887106 0.012902902 0.010316848 -453.42466 0 13100 -453.42466 -453.42466 6.8481323e-05 7.5988991e-05 6.6771029e-05 6.268395e-05 -453.42466 0 13200 -453.42466 -453.42466 -2.2562585e-07 -2.6537648e-07 -1.9743148e-07 -2.1406958e-07 -453.42466 0 13300 -453.42466 -453.42466 -6.3555854e-09 -8.3650314e-09 -1.2842094e-08 2.1403692e-09 -453.42466 0 13374 -453.42466 -453.42466 -7.2902861e-10 -2.2425319e-09 -3.8854227e-10 4.4398834e-10 -453.42466 0 Loop time of 0.832666 on 1 procs for 760 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 = -453.424646103 -453.424660369 -453.424660369 Force two-norm initial, final = 0.0754587 3.58108e-12 Force max component initial, final = 0.0529988 2.38051e-12 Final line search alpha, max atom move = 1 2.38051e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72714 | 0.72714 | 0.72714 | 0.0 | 87.33 Neigh | 0.0069871 | 0.0069871 | 0.0069871 | 0.0 | 0.84 Comm | 0.034659 | 0.034659 | 0.034659 | 0.0 | 4.16 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.09 Other | | 0.06301 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13374 -453.42031 -453.42031 30.214799 -10.880225 47.529439 53.995183 -453.42031 0 13400 -453.42033 -453.42033 0.38478661 -0.068758603 -0.16062017 1.3837386 -453.42033 0 13500 -453.42033 -453.42033 -0.85560961 -1.8386141 -0.5363761 -0.19183866 -453.42033 0 13600 -453.42033 -453.42033 -1.5440142 -1.5971212 -0.98337282 -2.0515486 -453.42033 0 13700 -453.42033 -453.42033 -0.060455462 -0.019336355 -0.080050872 -0.081979158 -453.42033 0 13800 -453.42033 -453.42033 0.0075493452 0.022215256 -0.0021712374 0.0026040173 -453.42033 0 13900 -453.42033 -453.42033 0.0042693185 -0.0039426041 0.010560004 0.0061905555 -453.42033 0 14000 -453.42033 -453.42033 0.001336903 0.00091738579 0.0017347346 0.0013585886 -453.42033 0 14100 -453.42033 -453.42033 0.00020891082 7.6372867e-05 -0.00068216795 0.0012325275 -453.42033 0 14149 -453.42033 -453.42033 -2.7287852e-06 -1.7790062e-06 -3.307887e-06 -3.0994624e-06 -453.42033 0 Loop time of 1.0054 on 1 procs for 775 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 = -453.420311225 -453.420327585 -453.420327585 Force two-norm initial, final = 0.0786469 1.35784e-08 Force max component initial, final = 0.0573154 3.51126e-09 Final line search alpha, max atom move = 1 3.51126e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80046 | 0.80046 | 0.80046 | 0.0 | 79.62 Neigh | 0.023304 | 0.023304 | 0.023304 | 0.0 | 2.32 Comm | 0.027188 | 0.027188 | 0.027188 | 0.0 | 2.70 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.08 Other | | 0.1535 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14149 -453.4157 -453.4157 32.424387 -8.4365797 47.910857 57.798884 -453.4157 0 14200 -453.41572 -453.41572 -0.86616328 0.099505279 -3.3557996 0.65780449 -453.41572 0 14300 -453.41572 -453.41572 -0.91544975 -0.45692181 0.21949495 -2.5089224 -453.41572 0 14400 -453.41572 -453.41572 -0.0087080228 -0.034374006 -0.0046911515 0.012941089 -453.41572 0 14500 -453.41572 -453.41572 -0.023467892 -0.031894769 -0.0051601208 -0.033348784 -453.41572 0 14511 -453.41572 -453.41572 -0.068155326 -0.075996388 -0.12172196 -0.0067476331 -453.41572 0 Loop time of 0.257768 on 1 procs for 362 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 = -453.415699082 -453.415717532 -453.415717532 Force two-norm initial, final = 0.0817497 0.000153336 Force max component initial, final = 0.0613538 0.000129208 Final line search alpha, max atom move = 1 0.000129208 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21578 | 0.21578 | 0.21578 | 0.0 | 83.71 Neigh | 0.0091779 | 0.0091779 | 0.0091779 | 0.0 | 3.56 Comm | 0.0081608 | 0.0081608 | 0.0081608 | 0.0 | 3.17 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.12 Other | | 0.02428 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14511 -453.41083 -453.41083 34.420138 -6.1255671 48.058507 61.327473 -453.41083 0 14600 -453.41085 -453.41085 -0.95694853 -0.30439937 -1.7390796 -0.82736659 -453.41085 0 14689 -453.41085 -453.41085 -0.052526742 -0.04452123 -0.044244203 -0.068814792 -453.41085 0 Loop time of 0.11805 on 1 procs for 178 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.410832332 -453.410852844 -453.410852844 Force two-norm initial, final = 0.0846443 0.000114013 Force max component initial, final = 0.0651004 7.30475e-05 Final line search alpha, max atom move = 1 7.30475e-05 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093981 | 0.093981 | 0.093981 | 0.0 | 79.61 Neigh | 0.0088463 | 0.0088463 | 0.0088463 | 0.0 | 7.49 Comm | 0.0041423 | 0.0041423 | 0.0041423 | 0.0 | 3.51 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.11 Other | | 0.01093 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14689 -453.40573 -453.40573 36.346685 -3.7747973 48.290801 64.524052 -453.40573 0 14700 -453.40575 -453.40575 -5.259442 -6.0141877 -20.512685 10.748547 -453.40575 0 14800 -453.40576 -453.40576 -0.33459759 -0.086043239 -0.038068358 -0.87968118 -453.40576 0 14900 -453.40576 -453.40576 -0.44159283 -0.84937675 -1.4400168 0.96461501 -453.40576 0 15000 -453.40576 -453.40576 -0.079523252 -0.077139068 -0.10731436 -0.054116325 -453.40576 0 15048 -453.40576 -453.40576 -0.0025669421 -0.0059833891 -0.0025596083 0.00084217102 -453.40576 0 Loop time of 0.283672 on 1 procs for 359 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 = -453.405733061 -453.405755565 -453.405755565 Force two-norm initial, final = 0.0874383 7.00342e-06 Force max component initial, final = 0.0684948 6.35191e-06 Final line search alpha, max atom move = 1 6.35191e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22369 | 0.22369 | 0.22369 | 0.0 | 78.85 Neigh | 0.020619 | 0.020619 | 0.020619 | 0.0 | 7.27 Comm | 0.010139 | 0.010139 | 0.010139 | 0.0 | 3.57 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.13 Other | | 0.02878 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 48 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15048 -453.40042 -453.40042 38.149375 -1.4941735 48.370528 67.57177 -453.40042 0 15100 -453.40045 -453.40045 -0.39752792 -1.921701 -1.0167587 1.745876 -453.40045 0 15200 -453.40045 -453.40045 -1.2286466 -0.31325094 -1.0410297 -2.3316591 -453.40045 0 15300 -453.40045 -453.40045 -0.022650425 0.037354731 -0.064667837 -0.040638169 -453.40045 0 15400 -453.40045 -453.40045 -5.9242041e-05 0.0025428204 -0.0016673866 -0.0010531599 -453.40045 0 15500 -453.40045 -453.40045 -2.6782756e-05 -0.00012411574 5.9843805e-05 -1.6076328e-05 -453.40045 0 15600 -453.40045 -453.40045 -4.1858051e-08 9.1596462e-08 -1.0520939e-07 -1.1196123e-07 -453.40045 0 15692 -453.40045 -453.40045 -3.8980131e-08 -6.2441084e-08 1.5820304e-08 -7.0319612e-08 -453.40045 0 Loop time of 0.460996 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.400422644 -453.400446995 -453.400446995 Force two-norm initial, final = 0.0901202 1.06941e-10 Force max component initial, final = 0.0717313 7.46472e-11 Final line search alpha, max atom move = 1 7.46472e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3818 | 0.3818 | 0.3818 | 0.0 | 82.82 Neigh | 0.014097 | 0.014097 | 0.014097 | 0.0 | 3.06 Comm | 0.015746 | 0.015746 | 0.015746 | 0.0 | 3.42 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.14 Other | | 0.04859 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15692 -453.39492 -453.39492 39.740753 0.66545033 48.29291 70.263899 -453.39492 0 15700 -453.39494 -453.39494 4.9569816 -2.3231681 10.050495 7.1436183 -453.39494 0 15800 -453.39495 -453.39495 -1.9982506 -1.7315826 -0.54943271 -3.7137365 -453.39495 0 15900 -453.39495 -453.39495 0.00045340328 -0.034769262 -0.0040597728 0.040189245 -453.39495 0 16000 -453.39495 -453.39495 -0.0019774804 -0.0038769302 -0.0015394161 -0.00051609484 -453.39495 0 16100 -453.39495 -453.39495 -9.6892452e-08 -8.4150095e-07 2.5199642e-07 2.9882717e-07 -453.39495 0 16118 -453.39495 -453.39495 -1.5819349e-08 2.4720346e-07 -6.4850457e-07 3.5384307e-07 -453.39495 0 Loop time of 0.30509 on 1 procs for 426 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 = -453.394921554 -453.394947647 -453.394947647 Force two-norm initial, final = 0.09249 2.45859e-09 Force max component initial, final = 0.0745905 6.8844e-10 Final line search alpha, max atom move = 1 6.8844e-10 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24667 | 0.24667 | 0.24667 | 0.0 | 80.85 Neigh | 0.016981 | 0.016981 | 0.016981 | 0.0 | 5.57 Comm | 0.010642 | 0.010642 | 0.010642 | 0.0 | 3.49 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.12 Other | | 0.03034 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16118 -453.38925 -453.38925 41.160593 2.7199203 48.093318 72.66854 -453.38925 0 16200 -453.38928 -453.38928 -1.5695901 -2.5666993 -3.0595964 0.91752527 -453.38928 0 16300 -453.38928 -453.38928 0.5030872 0.61891163 0.31078944 0.57956054 -453.38928 0 16400 -453.38928 -453.38928 -0.048710516 -0.11932771 -0.013668354 -0.013135487 -453.38928 0 16500 -453.38928 -453.38928 -0.00063679463 -0.00061562914 -0.00084509727 -0.00044965748 -453.38928 0 16600 -453.38928 -453.38928 -1.1876087e-06 -5.5168999e-06 -1.4059596e-05 1.601367e-05 -453.38928 0 16686 -453.38928 -453.38928 6.4528927e-09 1.1895928e-08 -6.4762099e-09 1.393896e-08 -453.38928 0 Loop time of 0.422625 on 1 procs for 568 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.389249457 -453.389277136 -453.389277136 Force two-norm initial, final = 0.0946075 4.53257e-11 Force max component initial, final = 0.0771446 1.47973e-11 Final line search alpha, max atom move = 1 1.47973e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35234 | 0.35234 | 0.35234 | 0.0 | 83.37 Neigh | 0.010182 | 0.010182 | 0.010182 | 0.0 | 2.41 Comm | 0.014227 | 0.014227 | 0.014227 | 0.0 | 3.37 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.13 Other | | 0.04522 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16686 -453.38343 -453.38343 42.407297 4.6660474 47.773182 74.782662 -453.38343 0 16700 -453.38345 -453.38345 -19.803257 -3.2125266 -3.0644407 -53.132805 -453.38345 0 16800 -453.38345 -453.38345 -1.3347399 -1.1139432 -2.2104516 -0.67982493 -453.38345 0 16900 -453.38345 -453.38345 0.018279054 0.020006092 0.031436501 0.0033945673 -453.38345 0 17000 -453.38345 -453.38345 -0.00025818515 -0.00022507006 -0.0025044109 0.0019549255 -453.38345 0 17100 -453.38345 -453.38345 -6.013106e-07 -4.1563814e-07 -6.1055211e-07 -7.7774156e-07 -453.38345 0 17200 -453.38345 -453.38345 -4.1768089e-08 -1.0792256e-07 -1.0513033e-08 -6.8686764e-09 -453.38345 0 17234 -453.38345 -453.38345 -1.5411677e-07 -1.6079349e-07 -9.2131081e-08 -2.0942575e-07 -453.38345 0 Loop time of 0.390942 on 1 procs for 548 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 = -453.383425019 -453.383454107 -453.383454107 Force two-norm initial, final = 0.0964548 3.05592e-10 Force max component initial, final = 0.0793905 2.22326e-10 Final line search alpha, max atom move = 1 2.22326e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32415 | 0.32415 | 0.32415 | 0.0 | 82.91 Neigh | 0.013177 | 0.013177 | 0.013177 | 0.0 | 3.37 Comm | 0.01302 | 0.01302 | 0.01302 | 0.0 | 3.33 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.12 Other | | 0.04001 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17234 -453.37747 -453.37747 43.477225 6.4953355 47.33212 76.60422 -453.37747 0 17300 -453.37749 -453.37749 0.10656072 -0.53090097 -0.38631868 1.2369018 -453.37749 0 17400 -453.3775 -453.3775 0.36560444 0.21945892 0.19362892 0.68372549 -453.3775 0 17500 -453.3775 -453.3775 0.096722136 0.13067627 0.10608237 0.053407767 -453.3775 0 17600 -453.3775 -453.3775 -0.018449084 0.035002715 0.0085184919 -0.098868458 -453.3775 0 17700 -453.3775 -453.3775 0.00012925606 -0.00020746916 -7.2626911e-05 0.00066786424 -453.3775 0 17800 -453.3775 -453.3775 0.00031850083 0.00024289854 0.00032914692 0.00038345704 -453.3775 0 17900 -453.3775 -453.3775 3.9015028e-05 5.7837775e-05 2.7378525e-05 3.1828785e-05 -453.3775 0 17913 -453.3775 -453.3775 -5.6952911e-06 -9.3967427e-06 6.9961281e-06 -1.4685259e-05 -453.3775 0 Loop time of 0.477951 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 = -453.377465867 -453.37749617 -453.37749617 Force two-norm initial, final = 0.0980162 2.07818e-08 Force max component initial, final = 0.0813259 1.55902e-08 Final line search alpha, max atom move = 1 1.55902e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39227 | 0.39227 | 0.39227 | 0.0 | 82.07 Neigh | 0.020051 | 0.020051 | 0.020051 | 0.0 | 4.20 Comm | 0.016224 | 0.016224 | 0.016224 | 0.0 | 3.39 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.12 Other | | 0.04871 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17913 -453.37139 -453.37139 44.370474 8.2040098 46.771706 78.135706 -453.37139 0 18000 -453.37142 -453.37142 1.8645297 3.8402299 3.6152957 -1.8619364 -453.37142 0 18100 -453.37142 -453.37142 -0.067056368 -0.05769384 -0.098015754 -0.04545951 -453.37142 0 18200 -453.37142 -453.37142 -0.17515534 -0.26251327 -0.069417368 -0.19353539 -453.37142 0 18300 -453.37142 -453.37142 -0.016917137 -0.027144767 0.0043932692 -0.027999913 -453.37142 0 18328 -453.37142 -453.37142 -0.00029807534 0.0057255594 0.0029574429 -0.0095772283 -453.37142 0 Loop time of 0.312728 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.371388544 -453.371419855 -453.371419855 Force two-norm initial, final = 0.0992835 2.3378e-05 Force max component initial, final = 0.0829535 1.01676e-05 Final line search alpha, max atom move = 1 1.01676e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25022 | 0.25022 | 0.25022 | 0.0 | 80.01 Neigh | 0.019696 | 0.019696 | 0.019696 | 0.0 | 6.30 Comm | 0.010826 | 0.010826 | 0.010826 | 0.0 | 3.46 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.13 Other | | 0.0315 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 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 : 18328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18328 -453.36521 -453.36521 45.089009 9.7981199 46.097237 79.37167 -453.36521 0 18400 -453.36524 -453.36524 0.37217348 -0.79881043 -0.99717747 2.9125083 -453.36524 0 18500 -453.36524 -453.36524 -0.082209547 0.07916724 0.10527808 -0.43107396 -453.36524 0 18600 -453.36524 -453.36524 0.19040115 0.21804279 0.19209437 0.16106628 -453.36524 0 18700 -453.36524 -453.36524 -0.017370342 -0.013710759 -0.012202395 -0.026197872 -453.36524 0 18800 -453.36524 -453.36524 -0.0010096979 -0.00059814008 0.0021540062 -0.0045849598 -453.36524 0 18822 -453.36524 -453.36524 -0.0025865413 0.012659679 -0.014210482 -0.0062088205 -453.36524 0 Loop time of 0.352665 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.365208468 -453.365240587 -453.365240587 Force two-norm initial, final = 0.100246 2.30334e-05 Force max component initial, final = 0.0842674 1.50873e-05 Final line search alpha, max atom move = 1 1.50873e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2893 | 0.2893 | 0.2893 | 0.0 | 82.03 Neigh | 0.015227 | 0.015227 | 0.015227 | 0.0 | 4.32 Comm | 0.011989 | 0.011989 | 0.011989 | 0.0 | 3.40 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.12 Other | | 0.03564 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 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 : 18822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18822 -453.35894 -453.35894 45.639066 11.283116 45.29096 80.34312 -453.35894 0 18900 -453.35897 -453.35897 0.25355419 -0.082135813 -0.1717585 1.0145569 -453.35897 0 19000 -453.35897 -453.35897 -0.11059876 -0.16592466 -0.092242401 -0.073629221 -453.35897 0 19100 -453.35897 -453.35897 0.0031449562 -0.0098742339 0.034153131 -0.014844028 -453.35897 0 19200 -453.35897 -453.35897 -0.0065439916 0.0091088485 -0.019818993 -0.0089218304 -453.35897 0 19262 -453.35897 -453.35897 -0.00062340211 -0.0015428044 -0.0017273569 0.0013999549 -453.35897 0 Loop time of 0.325239 on 1 procs for 440 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 = -453.358940025 -453.358972702 -453.358972702 Force two-norm initial, final = 0.100916 2.99361e-06 Force max component initial, final = 0.0853006 1.83398e-06 Final line search alpha, max atom move = 1 1.83398e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26245 | 0.26245 | 0.26245 | 0.0 | 80.69 Neigh | 0.018357 | 0.018357 | 0.018357 | 0.0 | 5.64 Comm | 0.011217 | 0.011217 | 0.011217 | 0.0 | 3.45 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.11 Other | | 0.03278 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 46 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 : 19262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19262 -453.3526 -453.3526 46.040806 12.657882 44.409549 81.054987 -453.3526 0 19300 -453.35263 -453.35263 3.028591 4.0319273 1.9927103 3.0611354 -453.35263 0 19400 -453.35263 -453.35263 -0.18775925 -0.19340805 -0.25812249 -0.11174722 -453.35263 0 19500 -453.35263 -453.35263 -0.34362378 -0.41850674 -0.34849903 -0.26386556 -453.35263 0 19537 -453.35263 -453.35263 0.01939357 0.0087937 0.023515605 0.025871405 -453.35263 0 Loop time of 0.190785 on 1 procs for 275 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 = -453.352596462 -453.352629508 -453.352629508 Force two-norm initial, final = 0.101323 4.80677e-05 Force max component initial, final = 0.0860583 2.74679e-05 Final line search alpha, max atom move = 1 2.74679e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15172 | 0.15172 | 0.15172 | 0.0 | 79.52 Neigh | 0.01391 | 0.01391 | 0.01391 | 0.0 | 7.29 Comm | 0.0066524 | 0.0066524 | 0.0066524 | 0.0 | 3.49 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.12 Other | | 0.01823 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 19537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19537 -453.34619 -453.34619 46.331091 14.006821 43.447314 81.539138 -453.34619 0 19600 -453.34622 -453.34622 -0.26805079 -0.82082117 -1.0016916 1.0183604 -453.34622 0 19700 -453.34622 -453.34622 -1.7287553 -3.6009281 -0.84022032 -0.74511757 -453.34622 0 19800 -453.34622 -453.34622 0.04259169 0.05652202 0.016568916 0.054684134 -453.34622 0 19900 -453.34622 -453.34622 0.0047508739 -0.0054667622 0.011599484 0.0081198997 -453.34622 0 20000 -453.34622 -453.34622 7.7911532e-06 2.5008224e-05 1.9720543e-05 -2.1355307e-05 -453.34622 0 20084 -453.34622 -453.34622 5.7676965e-06 4.4677581e-06 7.1641607e-06 5.6711705e-06 -453.34622 0 Loop time of 0.390374 on 1 procs for 547 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 = -453.346190154 -453.346223417 -453.346223417 Force two-norm initial, final = 0.101499 1.08228e-08 Force max component initial, final = 0.0865742 7.60672e-09 Final line search alpha, max atom move = 1 7.60672e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32017 | 0.32017 | 0.32017 | 0.0 | 82.02 Neigh | 0.015908 | 0.015908 | 0.015908 | 0.0 | 4.07 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 3.40 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.12 Other | | 0.04045 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20084 -453.33973 -453.33973 46.486264 15.348697 42.355801 81.754293 -453.33973 0 20100 -453.33976 -453.33976 3.8332075 0.42335426 -6.8660409 17.942309 -453.33976 0 20200 -453.33977 -453.33977 -0.15119185 -0.32363534 0.21981528 -0.34975549 -453.33977 0 20300 -453.33977 -453.33977 -0.032539663 -0.0069846389 -0.13057949 0.039945136 -453.33977 0 20369 -453.33977 -453.33977 0.062729312 0.10283066 0.059799324 0.025557956 -453.33977 0 Loop time of 0.222299 on 1 procs for 285 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 = -453.339732949 -453.339766151 -453.339766151 Force two-norm initial, final = 0.101389 0.000130228 Force max component initial, final = 0.0868045 0.000109187 Final line search alpha, max atom move = 1 0.000109187 Iterations, force evaluations = 285 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17107 | 0.17107 | 0.17107 | 0.0 | 76.95 Neigh | 0.021719 | 0.021719 | 0.021719 | 0.0 | 9.77 Comm | 0.0079842 | 0.0079842 | 0.0079842 | 0.0 | 3.59 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.11 Other | | 0.02122 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 54 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 : 20369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20369 -453.33324 -453.33324 46.678667 16.908002 41.286973 81.841026 -453.33324 0 20400 -453.33327 -453.33327 -11.976748 -11.031459 -9.5415365 -15.357248 -453.33327 0 20500 -453.33327 -453.33327 0.55744237 0.9827676 0.99107668 -0.30151716 -453.33327 0 20527 -453.33327 -453.33327 -0.061428084 -0.026602544 -0.036456923 -0.12122478 -453.33327 0 Loop time of 0.139424 on 1 procs for 158 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 = -453.333236032 -453.333269076 -453.333269076 Force two-norm initial, final = 0.101236 0.000172272 Force max component initial, final = 0.0868986 0.000128714 Final line search alpha, max atom move = 1 0.000128714 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097013 | 0.097013 | 0.097013 | 0.0 | 69.58 Neigh | 0.024297 | 0.024297 | 0.024297 | 0.0 | 17.43 Comm | 0.0057933 | 0.0057933 | 0.0057933 | 0.0 | 4.16 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.11 Other | | 0.01213 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 20527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20527 -453.32671 -453.32671 46.708069 18.474731 40.02555 81.623927 -453.32671 0 20600 -453.32674 -453.32674 -2.181181 -1.4913642 -0.81644694 -4.2357317 -453.32674 0 20700 -453.32674 -453.32674 -0.18924802 0.23586171 -0.32494039 -0.4786654 -453.32674 0 20800 -453.32674 -453.32674 -0.041570414 0.002559402 -0.04678624 -0.080484405 -453.32674 0 20900 -453.32674 -453.32674 -0.022687316 0.05824784 -0.050152519 -0.076157269 -453.32674 0 21000 -453.32674 -453.32674 -0.13983273 -0.15738647 -0.1445394 -0.11757232 -453.32674 0 21100 -453.32674 -453.32674 -0.040924386 -0.069896086 -0.010224128 -0.042652943 -453.32674 0 21190 -453.32674 -453.32674 0.0039054677 0.013321217 -0.005271841 0.0036670271 -453.32674 0 Loop time of 0.447883 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 = -453.326710799 -453.326743736 -453.326743736 Force two-norm initial, final = 0.100755 2.56978e-05 Force max component initial, final = 0.08667 1.41452e-05 Final line search alpha, max atom move = 1 1.41452e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36516 | 0.36516 | 0.36516 | 0.0 | 81.53 Neigh | 0.022587 | 0.022587 | 0.022587 | 0.0 | 5.04 Comm | 0.015209 | 0.015209 | 0.015209 | 0.0 | 3.40 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.12 Other | | 0.04429 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 58 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 : 21190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21190 -453.32017 -453.32017 47.044138 20.640403 38.883796 81.608215 -453.32017 0 21200 -453.32019 -453.32019 -2.9429884 3.7501456 -3.1018177 -9.477293 -453.32019 0 21300 -453.3202 -453.3202 1.7555172 4.2422499 2.1407447 -1.1164431 -453.3202 0 21400 -453.3202 -453.3202 -0.059743941 -0.030489176 -0.026297923 -0.12244472 -453.3202 0 21500 -453.3202 -453.3202 -0.0065898404 -0.016600871 -0.013921451 0.0107528 -453.3202 0 21600 -453.3202 -453.3202 0.0016937638 0.00099174139 -0.0019708391 0.0060603891 -453.3202 0 21601 -453.3202 -453.3202 -0.0028215184 -0.0025654344 -0.0031850985 -0.0027140223 -453.3202 0 Loop time of 0.277868 on 1 procs for 411 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 = -453.320169917 -453.320202412 -453.320202412 Force two-norm initial, final = 0.100684 6.45786e-06 Force max component initial, final = 0.0866552 3.38218e-06 Final line search alpha, max atom move = 1 3.38218e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22438 | 0.22438 | 0.22438 | 0.0 | 80.75 Neigh | 0.016562 | 0.016562 | 0.016562 | 0.0 | 5.96 Comm | 0.0095406 | 0.0095406 | 0.0095406 | 0.0 | 3.43 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.12 Other | | 0.02697 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21601 -453.31363 -453.31363 47.551203 23.434253 37.744364 81.474992 -453.31363 0 21700 -453.31366 -453.31366 -1.0796488 3.8586186 -0.30268053 -6.7948845 -453.31366 0 21800 -453.31366 -453.31366 -0.46649638 -0.30724835 -0.47256446 -0.61967633 -453.31366 0 21900 -453.31366 -453.31366 -0.0098919564 -0.028208214 -0.00861689 0.0071492349 -453.31366 0 22000 -453.31366 -453.31366 0.011322881 0.011044859 0.011880897 0.011042886 -453.31366 0 22100 -453.31366 -453.31366 9.5106127e-05 0.0014370359 -0.0008837105 -0.000268007 -453.31366 0 22200 -453.31366 -453.31366 0.00027414296 8.0802903e-05 0.00052386788 0.00021775808 -453.31366 0 22300 -453.31366 -453.31366 9.0748341e-07 1.0473154e-05 -1.106375e-06 -6.6443283e-06 -453.31366 0 22352 -453.31366 -453.31366 2.7497762e-08 -4.5295046e-06 3.2919626e-06 1.3200353e-06 -453.31366 0 Loop time of 0.536006 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.313626974 -453.313659166 -453.313659166 Force two-norm initial, final = 0.100738 6.19905e-09 Force max component initial, final = 0.0865157 4.80987e-09 Final line search alpha, max atom move = 1 4.80987e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44477 | 0.44477 | 0.44477 | 0.0 | 82.98 Neigh | 0.016437 | 0.016437 | 0.016437 | 0.0 | 3.07 Comm | 0.018143 | 0.018143 | 0.018143 | 0.0 | 3.38 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.12 Other | | 0.05586 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22352 -453.3071 -453.3071 48.474463 27.273786 36.682539 81.467064 -453.3071 0 22400 -453.30713 -453.30713 -9.8967273 -9.4994658 -8.2804302 -11.910286 -453.30713 0 22500 -453.30713 -453.30713 -3.0953912 -0.53152851 -5.8442244 -2.9104208 -453.30713 0 22600 -453.30713 -453.30713 -0.007756487 -0.1251849 -0.0031784214 0.10509386 -453.30713 0 22700 -453.30713 -453.30713 0.0062848963 0.006482456 0.0050281069 0.0073441261 -453.30713 0 22800 -453.30713 -453.30713 1.6768905e-05 -8.6040746e-05 -7.2950045e-05 0.0002092975 -453.30713 0 22804 -453.30713 -453.30713 -3.1598402e-05 -3.2027151e-05 8.3338431e-06 -7.1101899e-05 -453.30713 0 Loop time of 0.323198 on 1 procs for 452 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 = -453.307098978 -453.307131017 -453.307131017 Force two-norm initial, final = 0.101359 1.85089e-07 Force max component initial, final = 0.0865092 7.55016e-08 Final line search alpha, max atom move = 1 7.55016e-08 Iterations, force evaluations = 452 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25457 | 0.25457 | 0.25457 | 0.0 | 78.77 Neigh | 0.026104 | 0.026104 | 0.026104 | 0.0 | 8.08 Comm | 0.011238 | 0.011238 | 0.011238 | 0.0 | 3.48 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.12 Other | | 0.03079 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 22804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22804 -453.30061 -453.30061 50.01447 32.590406 35.750404 81.702602 -453.30061 0 22900 -453.30064 -453.30064 0.051103739 -0.2948057 -0.30436308 0.75248001 -453.30064 0 23000 -453.30064 -453.30064 0.020058265 0.090970291 -0.058176396 0.027380899 -453.30064 0 23100 -453.30064 -453.30064 0.055487184 -0.048564407 0.1305777 0.084448262 -453.30064 0 23200 -453.30064 -453.30064 0.0058542739 0.0060172995 0.0056577564 0.0058877657 -453.30064 0 23300 -453.30064 -453.30064 0.00037552634 0.00025808399 0.00046116005 0.00040733496 -453.30064 0 23400 -453.30064 -453.30064 1.7373078e-06 1.9921786e-05 -1.6044563e-05 1.3347008e-06 -453.30064 0 23500 -453.30064 -453.30064 9.7136507e-10 6.0809888e-06 2.8649443e-06 -8.943019e-06 -453.30064 0 23600 -453.30064 -453.30064 6.760374e-10 1.4195674e-08 1.3713424e-08 -2.5880985e-08 -453.30064 0 23700 -453.30064 -453.30064 7.4936658e-09 1.3526309e-08 4.3772163e-09 4.5774718e-09 -453.30064 0 23755 -453.30064 -453.30064 -1.1127112e-08 -1.3797373e-08 -1.2755086e-08 -6.8288773e-09 -453.30064 0 Loop time of 0.631673 on 1 procs for 951 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 = -453.300607465 -453.300639604 -453.300639604 Force two-norm initial, final = 0.102954 2.17258e-11 Force max component initial, final = 0.0867614 1.4652e-11 Final line search alpha, max atom move = 1 1.4652e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53137 | 0.53137 | 0.53137 | 0.0 | 84.12 Neigh | 0.013614 | 0.013614 | 0.013614 | 0.0 | 2.16 Comm | 0.02133 | 0.02133 | 0.02133 | 0.0 | 3.38 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.14 Other | | 0.06435 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23755 -453.29418 -453.29418 52.446443 39.975364 35.017088 82.346877 -453.29418 0 23800 -453.29421 -453.29421 16.69882 9.2197968 10.643192 30.233472 -453.29421 0 23900 -453.29421 -453.29421 1.3881109 1.4452806 1.3457783 1.3732738 -453.29421 0 24000 -453.29421 -453.29421 -0.15576201 -0.15350712 -0.20676273 -0.10701619 -453.29421 0 24100 -453.29421 -453.29421 -0.0096817855 -0.0095463694 -0.00087498611 -0.018624001 -453.29421 0 24200 -453.29421 -453.29421 -0.00034272529 -0.0013851321 -0.0015697808 0.001926737 -453.29421 0 24300 -453.29421 -453.29421 -3.2472165e-08 4.6265736e-06 4.9529745e-06 -9.6769646e-06 -453.29421 0 24400 -453.29421 -453.29421 -2.5532268e-08 -7.927237e-08 -2.2096822e-08 2.4772388e-08 -453.29421 0 24500 -453.29421 -453.29421 -3.0330121e-08 -7.2449398e-08 3.6028147e-09 -2.2143779e-08 -453.29421 0 24506 -453.29421 -453.29421 1.6682342e-08 3.0610017e-09 3.1709494e-08 1.5276531e-08 -453.29421 0 Loop time of 0.510075 on 1 procs for 751 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 = -453.294180678 -453.294213355 -453.294213355 Force two-norm initial, final = 0.106158 3.79381e-11 Force max component initial, final = 0.0874476 3.36751e-11 Final line search alpha, max atom move = 1 3.36751e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42134 | 0.42134 | 0.42134 | 0.0 | 82.60 Neigh | 0.01973 | 0.01973 | 0.01973 | 0.0 | 3.87 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 3.34 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.13 Other | | 0.05122 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 54 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 : 24506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24506 -453.28786 -453.28786 56.122704 50.199248 34.564221 83.604643 -453.28786 0 24600 -453.28789 -453.28789 -4.7425297 -4.2362294 -4.0055231 -5.9858366 -453.28789 0 24700 -453.28789 -453.28789 -1.5243201 -0.67562062 -4.2820823 0.38474254 -453.28789 0 24800 -453.28789 -453.28789 -0.00013009139 0.026779315 0.00024348059 -0.027413069 -453.28789 0 24900 -453.28789 -453.28789 -0.00028909879 -0.00061300292 -0.00059963402 0.00034534058 -453.28789 0 25000 -453.28789 -453.28789 6.7540756e-07 -1.7863288e-06 1.2467733e-05 -8.655181e-06 -453.28789 0 25100 -453.28789 -453.28789 1.4263194e-07 9.3256248e-08 1.7473814e-07 1.5990144e-07 -453.28789 0 25200 -453.28789 -453.28789 1.3075743e-08 2.7697071e-08 1.6719495e-09 9.8582094e-09 -453.28789 0 25220 -453.28789 -453.28789 9.527474e-09 1.4713772e-08 1.2625919e-08 1.2427301e-09 -453.28789 0 Loop time of 0.513395 on 1 procs for 714 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 = -453.28785644 -453.287890354 -453.287890354 Force two-norm initial, final = 0.111902 2.1072e-11 Force max component initial, final = 0.0887856 1.56257e-11 Final line search alpha, max atom move = 1 1.56257e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40723 | 0.40723 | 0.40723 | 0.0 | 79.32 Neigh | 0.037322 | 0.037322 | 0.037322 | 0.0 | 7.27 Comm | 0.018046 | 0.018046 | 0.018046 | 0.0 | 3.52 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.12 Other | | 0.05005 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 100 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 : 25220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25220 -453.28169 -453.28169 61.488352 64.248879 34.487436 85.72874 -453.28169 0 25300 -453.28172 -453.28172 -1.1631151 -0.22323049 -0.041599955 -3.224515 -453.28172 0 25400 -453.28172 -453.28172 -0.7196072 -1.6013469 -0.43570538 -0.12176929 -453.28172 0 25500 -453.28172 -453.28172 0.021773114 -0.071457655 0.042274854 0.094502143 -453.28172 0 25597 -453.28172 -453.28172 0.0059777088 0.0013131227 0.0092817492 0.0073382547 -453.28172 0 Loop time of 0.274258 on 1 procs for 377 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 = -453.28168591 -453.28172216 -453.28172216 Force two-norm initial, final = 0.12149 1.45732e-05 Force max component initial, final = 0.0910438 9.85778e-06 Final line search alpha, max atom move = 1 9.85778e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21538 | 0.21538 | 0.21538 | 0.0 | 78.53 Neigh | 0.022881 | 0.022881 | 0.022881 | 0.0 | 8.34 Comm | 0.0096574 | 0.0096574 | 0.0096574 | 0.0 | 3.52 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.12 Other | | 0.02596 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 25597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25597 -453.27574 -453.27574 69.126506 83.418066 34.913128 89.048325 -453.27574 0 25600 -453.27574 -453.27574 11.297824 9.6563324 21.998552 2.2385871 -453.27574 0 25700 -453.27578 -453.27578 -2.1744018 -3.7152358 -3.5833233 0.77535381 -453.27578 0 25800 -453.27578 -453.27578 -0.74004848 -0.54030563 -0.86026353 -0.81957629 -453.27578 0 25900 -453.27578 -453.27578 -0.069741939 -0.068082649 -0.055598543 -0.085544627 -453.27578 0 25928 -453.27578 -453.27578 0.00031513172 -0.00037586039 -0.0010271259 0.0023483815 -453.27578 0 Loop time of 0.251802 on 1 procs for 331 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 = -453.275738602 -453.275778944 -453.275778944 Force two-norm initial, final = 0.136684 1.14095e-05 Force max component initial, final = 0.094572 3.95026e-06 Final line search alpha, max atom move = 1 3.95026e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19412 | 0.19412 | 0.19412 | 0.0 | 77.09 Neigh | 0.024743 | 0.024743 | 0.024743 | 0.0 | 9.83 Comm | 0.0091438 | 0.0091438 | 0.0091438 | 0.0 | 3.63 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.12 Other | | 0.02343 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25928 -453.27011 -453.27011 79.760186 109.37676 35.954378 93.949424 -453.27011 0 26000 -453.27016 -453.27016 -2.4399873 -1.3097435 -1.7093213 -4.300897 -453.27016 0 26100 -453.27016 -453.27016 -0.9541235 -1.2427478 0.2257533 -1.845376 -453.27016 0 26200 -453.27016 -453.27016 -0.041320298 -0.080530039 -0.14000334 0.096572487 -453.27016 0 26300 -453.27016 -453.27016 -0.00017983244 0.001162463 -0.0015330378 -0.00016892244 -453.27016 0 26358 -453.27016 -453.27016 -0.0021578698 -0.0022467957 -0.0020866666 -0.0021401471 -453.27016 0 Loop time of 0.306319 on 1 procs for 430 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 = -453.270109341 -453.270156562 -453.270156562 Force two-norm initial, final = 0.15966 3.97431e-06 Force max component initial, final = 0.116165 2.38619e-06 Final line search alpha, max atom move = 1 2.38619e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24484 | 0.24484 | 0.24484 | 0.0 | 79.93 Neigh | 0.021748 | 0.021748 | 0.021748 | 0.0 | 7.10 Comm | 0.010569 | 0.010569 | 0.010569 | 0.0 | 3.45 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.12 Other | | 0.02874 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 26358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26358 -453.26493 -453.26493 94.376616 144.34463 37.815205 100.97001 -453.26493 0 26400 -453.26498 -453.26498 11.162077 14.676645 14.994686 3.814899 -453.26498 0 26500 -453.26499 -453.26499 0.017992809 -0.86079602 -0.67341774 1.5881922 -453.26499 0 26600 -453.26499 -453.26499 -0.006243296 -0.0069157148 -0.020037283 0.0082231094 -453.26499 0 26700 -453.26499 -453.26499 0.068199569 -0.014457018 0.20289901 0.016156715 -453.26499 0 26800 -453.26499 -453.26499 0.0003214921 0.00042790512 0.0011847055 -0.00064813437 -453.26499 0 26890 -453.26499 -453.26499 0.00049910735 -0.0018436095 0.00062736151 0.0027135701 -453.26499 0 Loop time of 0.412095 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.264927836 -453.264986594 -453.264986594 Force two-norm initial, final = 0.19315 3.58831e-06 Force max component initial, final = 0.15331 2.88219e-06 Final line search alpha, max atom move = 1 2.88219e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33504 | 0.33504 | 0.33504 | 0.0 | 81.30 Neigh | 0.020523 | 0.020523 | 0.020523 | 0.0 | 4.98 Comm | 0.014083 | 0.014083 | 0.014083 | 0.0 | 3.42 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.13 Other | | 0.04185 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26890 -453.26037 -453.26037 114.27611 191.30376 40.712657 110.81192 -453.26037 0 26900 -453.26043 -453.26043 12.677121 2.2390609 26.66445 9.1278522 -453.26043 0 27000 -453.26045 -453.26045 5.5685157 6.0599038 3.2117295 7.4339138 -453.26045 0 27100 -453.26045 -453.26045 0.0017020319 0.015140192 -0.011520969 0.0014868729 -453.26045 0 27200 -453.26045 -453.26045 -0.16227421 -0.1128957 -0.19082006 -0.18310687 -453.26045 0 27300 -453.26045 -453.26045 0.00026044186 -0.001307892 0.0042169902 -0.0021277726 -453.26045 0 27400 -453.26045 -453.26045 0.00014585519 -0.00049991479 -5.0396721e-05 0.00098787709 -453.26045 0 27500 -453.26045 -453.26045 1.0498008e-05 3.8732889e-06 2.7505816e-05 1.1491843e-07 -453.26045 0 27600 -453.26045 -453.26045 4.8174761e-08 -2.0552003e-08 3.1260401e-08 1.3381589e-07 -453.26045 0 27700 -453.26045 -453.26045 -8.4851379e-08 8.5186781e-09 -1.4505095e-07 -1.1802186e-07 -453.26045 0 27761 -453.26045 -453.26045 1.9957531e-09 1.8641529e-09 -7.7466505e-10 4.8977716e-09 -453.26045 0 Loop time of 0.626535 on 1 procs for 871 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 = -453.260372849 -453.260451173 -453.260451173 Force two-norm initial, final = 0.24056 6.00524e-12 Force max component initial, final = 0.203196 5.20247e-12 Final line search alpha, max atom move = 1 5.20247e-12 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51666 | 0.51666 | 0.51666 | 0.0 | 82.46 Neigh | 0.026587 | 0.026587 | 0.026587 | 0.0 | 4.24 Comm | 0.02077 | 0.02077 | 0.02077 | 0.0 | 3.32 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.13 Other | | 0.06157 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 27761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27761 -453.25669 -453.25669 141.23673 254.37465 44.930679 124.40488 -453.25669 0 27800 -453.2568 -453.2568 -7.2621793 -3.606652 5.1984943 -23.37838 -453.2568 0 27900 -453.2568 -453.2568 0.73571544 0.97391413 1.3435906 -0.11035841 -453.2568 0 28000 -453.25681 -453.25681 -0.68288756 -0.8031059 -0.62983379 -0.615723 -453.25681 0 28100 -453.25681 -453.25681 -0.0089420767 -0.25739728 0.026697772 0.20387328 -453.25681 0 28200 -453.25681 -453.25681 -0.030421314 -0.020845847 -0.035820805 -0.034597291 -453.25681 0 28300 -453.25681 -453.25681 -0.053152361 -0.04083675 -0.066615031 -0.052005303 -453.25681 0 28400 -453.25681 -453.25681 -0.019347364 -0.017225914 -0.025211237 -0.01560494 -453.25681 0 28500 -453.25681 -453.25681 0.00055959192 -0.0016211439 0.005174369 -0.0018744493 -453.25681 0 28567 -453.25681 -453.25681 0.00019580664 0.0016008092 -0.00058333601 -0.0004300533 -453.25681 0 Loop time of 0.588901 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.256693856 -453.256806171 -453.256806171 Force two-norm initial, final = 0.306392 2.90765e-06 Force max component initial, final = 0.270203 1.70023e-06 Final line search alpha, max atom move = 1 1.70023e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4763 | 0.4763 | 0.4763 | 0.0 | 80.88 Neigh | 0.034654 | 0.034654 | 0.034654 | 0.0 | 5.88 Comm | 0.02032 | 0.02032 | 0.02032 | 0.0 | 3.45 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.03 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.12 Other | | 0.05676 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28567 -453.25425 -453.25425 179.10988 342.36282 51.132679 143.83415 -453.25425 0 28600 -453.25441 -453.25441 -0.52027891 -8.3001448 -10.429314 17.168622 -453.25441 0 28700 -453.25442 -453.25442 1.8885389 1.3590759 0.75129393 3.5552469 -453.25442 0 28800 -453.25442 -453.25442 3.7806943 3.3919169 3.3720626 4.5781033 -453.25442 0 28900 -453.25442 -453.25442 0.4846298 1.0155822 0.20852273 0.22978446 -453.25442 0 29000 -453.25442 -453.25442 -0.031767835 -0.033020316 -0.030074674 -0.032208517 -453.25442 0 29100 -453.25442 -453.25442 -0.0018783017 -0.0020033922 -0.0020433301 -0.0015881827 -453.25442 0 29200 -453.25442 -453.25442 -5.7676504e-06 -7.4922707e-06 -4.404472e-06 -5.4062085e-06 -453.25442 0 29300 -453.25442 -453.25442 1.7509701e-08 -3.8224971e-08 6.0067368e-08 3.0686706e-08 -453.25442 0 29400 -453.25442 -453.25442 5.3891049e-08 4.1009392e-08 1.3353809e-07 -1.2874341e-08 -453.25442 0 29500 -453.25442 -453.25442 2.4447945e-08 6.9942244e-09 2.9174574e-08 3.7175038e-08 -453.25442 0 29600 -453.25442 -453.25442 -6.9517206e-09 -2.7477423e-09 -1.1367212e-08 -6.7402077e-09 -453.25442 0 29634 -453.25442 -453.25442 -8.2290531e-11 -1.2614748e-09 -1.0882321e-09 2.1028353e-09 -453.25442 0 Loop time of 0.784437 on 1 procs for 1067 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 = -453.254247917 -453.254421783 -453.254421783 Force two-norm initial, final = 0.400192 5.19872e-12 Force max component initial, final = 0.363695 2.23411e-12 Final line search alpha, max atom move = 1 2.23411e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63722 | 0.63722 | 0.63722 | 0.0 | 81.23 Neigh | 0.04413 | 0.04413 | 0.04413 | 0.0 | 5.63 Comm | 0.026207 | 0.026207 | 0.026207 | 0.0 | 3.34 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.12 Other | | 0.07576 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 118 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29634 -453.25303 -453.25303 81.349518 127.8818 29.547292 86.619464 -453.25303 0 29700 -453.2531 -453.2531 -3.1532623 -2.0772676 -9.4589527 2.0764334 -453.2531 0 29800 -453.25311 -453.25311 -0.20727811 0.75739513 0.40707836 -1.7863078 -453.25311 0 29900 -453.25311 -453.25311 0.64509184 1.7751991 2.3250689 -2.1649925 -453.25311 0 30000 -453.25311 -453.25311 -0.028945591 -0.020789321 -0.039825034 -0.026222418 -453.25311 0 30100 -453.25311 -453.25311 -0.045046015 -0.038758526 -0.066857668 -0.029521852 -453.25311 0 30200 -453.25311 -453.25311 -0.0023633829 -0.0019950136 -0.0013652102 -0.0037299248 -453.25311 0 30300 -453.25311 -453.25311 -0.00095793421 -0.0032030849 -0.0010257748 0.0013550571 -453.25311 0 30400 -453.25311 -453.25311 3.5768e-06 7.7641915e-06 1.01846e-05 -7.2183913e-06 -453.25311 0 30500 -453.25311 -453.25311 9.4813986e-08 1.2168005e-07 4.5981154e-08 1.1678075e-07 -453.25311 0 30600 -453.25311 -453.25311 -1.1394843e-08 -2.8343873e-09 -1.2787541e-08 -1.8562601e-08 -453.25311 0 30657 -453.25311 -453.25311 -2.6358205e-08 -2.466207e-08 -3.2852661e-08 -2.1559884e-08 -453.25311 0 Loop time of 0.736142 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.253034808 -453.253109551 -453.253109551 Force two-norm initial, final = 0.169603 4.98942e-11 Force max component initial, final = 0.135864 3.49073e-11 Final line search alpha, max atom move = 1 3.49073e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60664 | 0.60664 | 0.60664 | 0.0 | 82.41 Neigh | 0.031944 | 0.031944 | 0.031944 | 0.0 | 4.34 Comm | 0.024454 | 0.024454 | 0.024454 | 0.0 | 3.32 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.12 Other | | 0.07205 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30657 -453.2518 -453.2518 -15.833932 -86.690528 9.123469 30.065264 -453.2518 0 30700 -453.25182 -453.25182 1.3638914 1.9244868 2.0565192 0.11066822 -453.25182 0 30800 -453.25182 -453.25182 1.0576208 -0.66083043 1.4689423 2.3647506 -453.25182 0 30900 -453.25182 -453.25182 0.096516827 -0.5598404 1.1469004 -0.29750951 -453.25182 0 31000 -453.25182 -453.25182 0.01722864 0.020015873 0.018547181 0.013122867 -453.25182 0 31051 -453.25182 -453.25182 -0.00031156296 -0.00023294262 -0.00082986611 0.00012811985 -453.25182 0 Loop time of 0.294351 on 1 procs for 394 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.251797062 -453.251819724 -453.251819724 Force two-norm initial, final = 0.099431 4.60578e-06 Force max component initial, final = 0.092106 1.03286e-06 Final line search alpha, max atom move = 1 1.03286e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23769 | 0.23769 | 0.23769 | 0.0 | 80.75 Neigh | 0.017616 | 0.017616 | 0.017616 | 0.0 | 5.98 Comm | 0.010243 | 0.010243 | 0.010243 | 0.0 | 3.48 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.12 Other | | 0.02837 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 31051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31051 -453.24988 -453.24988 -61.39235 -185.87149 -1.1488678 2.8433116 -453.24988 0 31100 -453.24991 -453.24991 -8.7879088 -8.9181685 -8.8887206 -8.5568374 -453.24991 0 31200 -453.24991 -453.24991 0.17867843 -0.068442704 -0.034628984 0.63910696 -453.24991 0 31300 -453.24991 -453.24991 -0.010954307 -0.04124981 -0.043883048 0.052269936 -453.24991 0 31400 -453.24991 -453.24991 0.027184055 0.014811664 0.034991515 0.031748985 -453.24991 0 31432 -453.24991 -453.24991 -3.6000816e-05 -0.0017151025 0.0076447107 -0.0060376107 -453.24991 0 Loop time of 0.288789 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 = -453.249878603 -453.249907623 -453.249907623 Force two-norm initial, final = 0.19812 2.41659e-05 Force max component initial, final = 0.197481 8.12142e-06 Final line search alpha, max atom move = 1 8.12142e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22939 | 0.22939 | 0.22939 | 0.0 | 79.43 Neigh | 0.021995 | 0.021995 | 0.021995 | 0.0 | 7.62 Comm | 0.0099556 | 0.0099556 | 0.0099556 | 0.0 | 3.45 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.12 Other | | 0.02704 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 54 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 : 31432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31432 -453.2475 -453.2475 29.611675 21.489785 14.834332 52.51091 -453.2475 0 31500 -453.24751 -453.24751 8.013481 9.1112673 8.9548927 5.9742828 -453.24751 0 31600 -453.24751 -453.24751 -0.51873934 -0.087091105 -0.72657869 -0.74254821 -453.24751 0 31700 -453.24751 -453.24751 0.13514228 0.029213836 0.14451155 0.23170147 -453.24751 0 31800 -453.24751 -453.24751 0.0015155753 0.0090003943 -0.012306491 0.0078528229 -453.24751 0 31830 -453.24751 -453.24751 0.00048531317 -0.0071754337 0.015948133 -0.0073167595 -453.24751 0 Loop time of 0.327666 on 1 procs for 398 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 = -453.247499044 -453.247509374 -453.247509374 Force two-norm initial, final = 0.063178 2.77657e-05 Force max component initial, final = 0.055789 1.69442e-05 Final line search alpha, max atom move = 1 1.69442e-05 Iterations, force evaluations = 398 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26233 | 0.26233 | 0.26233 | 0.0 | 80.06 Neigh | 0.02101 | 0.02101 | 0.02101 | 0.0 | 6.41 Comm | 0.011277 | 0.011277 | 0.011277 | 0.0 | 3.44 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.12 Other | | 0.03258 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 44 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 : 31830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31830 -453.245 -453.245 17.685289 -1.8794557 10.87895 44.056373 -453.245 0 31900 -453.245 -453.245 -0.80630559 -1.0510401 -1.1845466 -0.18333006 -453.245 0 32000 -453.245 -453.245 -0.043168937 -0.12335888 -0.057215887 0.051067952 -453.245 0 32100 -453.245 -453.245 -0.073479406 -0.095661526 -0.09301235 -0.031764341 -453.245 0 32200 -453.245 -453.245 -0.018344348 -0.032042991 0.0062638836 -0.029253937 -453.245 0 32300 -453.245 -453.245 -0.021819229 -0.029111452 -0.0065689401 -0.029777294 -453.245 0 32400 -453.245 -453.245 -0.016277301 -0.040179279 0.00042578252 -0.0090784055 -453.245 0 32500 -453.245 -453.245 -0.027354926 0.0027244482 -0.057363025 -0.027426202 -453.245 0 32600 -453.245 -453.245 6.6604957e-05 -2.5917315e-05 0.00023719493 -1.1462739e-05 -453.245 0 32700 -453.245 -453.245 -7.461959e-07 -5.7674172e-05 -9.7382567e-06 6.5173841e-05 -453.245 0 32723 -453.245 -453.245 -1.5316685e-06 9.6164589e-05 -7.8486967e-05 -2.2272627e-05 -453.245 0 Loop time of 0.65209 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 = -453.244998184 -453.245004587 -453.245004587 Force two-norm initial, final = 0.0488596 1.343e-07 Force max component initial, final = 0.0468074 1.02171e-07 Final line search alpha, max atom move = 1 1.02171e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55336 | 0.55336 | 0.55336 | 0.0 | 84.86 Neigh | 0.010099 | 0.010099 | 0.010099 | 0.0 | 1.55 Comm | 0.020895 | 0.020895 | 0.020895 | 0.0 | 3.20 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.13 Other | | 0.06675 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32723 -453.24238 -453.24238 15.906022 -2.4148275 8.847326 41.285567 -453.24238 0 32800 -453.24238 -453.24238 -6.7761593 -7.4248986 -8.6755064 -4.228073 -453.24238 0 32900 -453.24238 -453.24238 0.25885968 -0.32262358 0.57477468 0.52442793 -453.24238 0 33000 -453.24238 -453.24238 0.017911861 0.0074807451 0.033392463 0.012862375 -453.24238 0 33081 -453.24238 -453.24238 -0.0015114512 -0.00011155397 -0.0055754142 0.0011526146 -453.24238 0 Loop time of 0.276515 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.242375613 -453.242381062 -453.242381062 Force two-norm initial, final = 0.0454594 6.2185e-06 Force max component initial, final = 0.0438639 5.92369e-06 Final line search alpha, max atom move = 1 5.92369e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22544 | 0.22544 | 0.22544 | 0.0 | 81.53 Neigh | 0.014024 | 0.014024 | 0.014024 | 0.0 | 5.07 Comm | 0.0093451 | 0.0093451 | 0.0093451 | 0.0 | 3.38 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.12 Other | | 0.02731 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33081 -453.23963 -453.23963 14.100102 -2.987513 6.820367 38.467453 -453.23963 0 33100 -453.23964 -453.23964 -2.8193219 -0.47730119 -2.2162418 -5.7644227 -453.23964 0 33200 -453.23964 -453.23964 -0.63050729 -1.5790888 -0.20495398 -0.10747913 -453.23964 0 33300 -453.23964 -453.23964 -0.016292803 0.023784698 -0.028513149 -0.044149958 -453.23964 0 33400 -453.23964 -453.23964 -0.0008917257 -0.0014181624 0.0046280867 -0.0058851014 -453.23964 0 33500 -453.23964 -453.23964 -4.1106543e-05 1.2892761e-05 1.8127665e-05 -0.00015434005 -453.23964 0 33600 -453.23964 -453.23964 -1.3659171e-08 3.0795828e-08 -1.1632344e-08 -6.0140998e-08 -453.23964 0 33676 -453.23964 -453.23964 -3.9113383e-08 -4.4653793e-08 -1.7498875e-08 -5.5187482e-08 -453.23964 0 Loop time of 0.432837 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.239633833 -453.239638394 -453.239638394 Force two-norm initial, final = 0.0420784 7.82414e-11 Force max component initial, final = 0.0408701 5.86335e-11 Final line search alpha, max atom move = 1 5.86335e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3631 | 0.3631 | 0.3631 | 0.0 | 83.89 Neigh | 0.011316 | 0.011316 | 0.011316 | 0.0 | 2.61 Comm | 0.014057 | 0.014057 | 0.014057 | 0.0 | 3.25 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.12 Other | | 0.04373 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 33676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33676 -453.23677 -453.23677 12.277629 -3.5834528 4.8016047 35.614734 -453.23677 0 33700 -453.23678 -453.23678 4.601865 7.3402548 5.1605679 1.3047725 -453.23678 0 33800 -453.23678 -453.23678 0.027771272 0.29777691 0.36767494 -0.58213803 -453.23678 0 33900 -453.23678 -453.23678 -0.02384103 0.029858496 -0.03318432 -0.068197267 -453.23678 0 34000 -453.23678 -453.23678 -0.0072333676 -0.0039674973 -0.025450956 0.0077183501 -453.23678 0 34100 -453.23678 -453.23678 -0.00060818269 -0.00077487025 -0.00077462204 -0.00027505577 -453.23678 0 34200 -453.23678 -453.23678 -8.085112e-06 -4.9853007e-06 -6.1826937e-06 -1.3087342e-05 -453.23678 0 34300 -453.23678 -453.23678 -1.0576107e-07 -1.0985631e-07 -8.2261732e-08 -1.2516516e-07 -453.23678 0 34336 -453.23678 -453.23678 -3.601201e-08 -4.966839e-08 -1.4069468e-08 -4.4298173e-08 -453.23678 0 Loop time of 0.482356 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 = -453.236772314 -453.236776077 -453.236776077 Force two-norm initial, final = 0.0387473 7.38824e-11 Force max component initial, final = 0.0378395 5.27719e-11 Final line search alpha, max atom move = 1 5.27719e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41197 | 0.41197 | 0.41197 | 0.0 | 85.41 Neigh | 0.0051575 | 0.0051575 | 0.0051575 | 0.0 | 1.07 Comm | 0.015229 | 0.015229 | 0.015229 | 0.0 | 3.16 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.13 Other | | 0.04924 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 34336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34336 -453.23379 -453.23379 10.4393 -4.1974358 2.7761804 32.739156 -453.23379 0 34400 -453.23379 -453.23379 -0.81785319 -0.35864035 -0.34813998 -1.7467793 -453.23379 0 34500 -453.23379 -453.23379 0.083965517 0.083801584 0.079625835 0.088469133 -453.23379 0 34600 -453.23379 -453.23379 0.0079598568 0.012430163 0.0077597425 0.0036896652 -453.23379 0 34700 -453.23379 -453.23379 -0.0039113298 -0.004754036 -0.0050722487 -0.0019077047 -453.23379 0 34800 -453.23379 -453.23379 -1.54963e-05 1.9912445e-06 -5.9518536e-06 -4.252829e-05 -453.23379 0 34900 -453.23379 -453.23379 -3.584671e-07 -1.300957e-07 -6.0131667e-07 -3.4398894e-07 -453.23379 0 35000 -453.23379 -453.23379 -2.5139925e-08 -2.5588342e-08 -9.4234009e-08 4.4402576e-08 -453.23379 0 35025 -453.23379 -453.23379 2.7528741e-09 -3.1417358e-08 1.4594635e-07 -1.0627037e-07 -453.23379 0 Loop time of 0.504806 on 1 procs for 689 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 = -453.233790465 -453.233793518 -453.233793518 Force two-norm initial, final = 0.0355003 2.04347e-10 Force max component initial, final = 0.0347845 1.55066e-10 Final line search alpha, max atom move = 1 1.55066e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4303 | 0.4303 | 0.4303 | 0.0 | 85.24 Neigh | 0.0059762 | 0.0059762 | 0.0059762 | 0.0 | 1.18 Comm | 0.015996 | 0.015996 | 0.015996 | 0.0 | 3.17 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.13 Other | | 0.05177 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35025 -453.23069 -453.23069 8.5935449 -4.8220945 0.75350225 29.849227 -453.23069 0 35100 -453.23069 -453.23069 -5.343561 -3.9706385 -3.1587822 -8.9012623 -453.23069 0 35200 -453.23069 -453.23069 -0.067189751 0.040021958 -0.074275731 -0.16731548 -453.23069 0 35300 -453.23069 -453.23069 0.027252883 0.093836632 -0.0070390199 -0.0050389623 -453.23069 0 35400 -453.23069 -453.23069 -0.05898769 -0.069655588 -0.05858036 -0.048727123 -453.23069 0 35500 -453.23069 -453.23069 -0.00067124472 -0.0035519511 0.00015676665 0.0013814503 -453.23069 0 35600 -453.23069 -453.23069 -5.4529146e-06 2.853738e-06 2.0642078e-05 -3.985456e-05 -453.23069 0 35700 -453.23069 -453.23069 -7.0610303e-07 -1.1638442e-06 -1.8969508e-07 -7.6476982e-07 -453.23069 0 35800 -453.23069 -453.23069 -8.0693699e-08 -9.4709348e-08 -7.3562264e-08 -7.3809483e-08 -453.23069 0 35900 -453.23069 -453.23069 4.2762869e-08 6.4055621e-08 1.9352285e-08 4.4880701e-08 -453.23069 0 36000 -453.23069 -453.23069 6.5006292e-09 1.6806082e-08 -2.0782378e-10 2.903629e-09 -453.23069 0 36080 -453.23069 -453.23069 1.1192885e-08 1.0618152e-08 2.4972944e-08 -2.0124422e-09 -453.23069 0 Loop time of 0.761369 on 1 procs for 1055 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.230687624 -453.230690061 -453.230690061 Force two-norm initial, final = 0.0323806 2.94144e-11 Force max component initial, final = 0.0317142 2.65335e-11 Final line search alpha, max atom move = 1 2.65335e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6505 | 0.6505 | 0.6505 | 0.0 | 85.44 Neigh | 0.0076933 | 0.0076933 | 0.0076933 | 0.0 | 1.01 Comm | 0.024003 | 0.024003 | 0.024003 | 0.0 | 3.15 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.13 Other | | 0.07797 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 36080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36080 -453.22746 -453.22746 7.3928831 -5.41362 -0.76952567 28.361795 -453.22746 0 36100 -453.22746 -453.22746 5.0624072 4.4670377 2.2876442 8.4325396 -453.22746 0 36200 -453.22746 -453.22746 -0.43506792 -0.66447531 -0.69285229 0.052123842 -453.22746 0 36300 -453.22746 -453.22746 0.0022494005 0.004863004 0.017531251 -0.015646053 -453.22746 0 36400 -453.22746 -453.22746 0.000365997 0.00017631755 0.00021636128 0.00070531216 -453.22746 0 36439 -453.22746 -453.22746 0.00021732307 0.00018922205 0.00016266166 0.0003000855 -453.22746 0 Loop time of 0.250863 on 1 procs for 359 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 = -453.22746304 -453.227464993 -453.227464993 Force two-norm initial, final = 0.0308892 5.03536e-07 Force max component initial, final = 0.030134 3.18831e-07 Final line search alpha, max atom move = 1 3.18831e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21323 | 0.21323 | 0.21323 | 0.0 | 85.00 Neigh | 0.0043967 | 0.0043967 | 0.0043967 | 0.0 | 1.75 Comm | 0.0079851 | 0.0079851 | 0.0079851 | 0.0 | 3.18 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.11 Other | | 0.02489 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36439 -453.22411 -453.22411 8.3969267 -5.8806779 -0.59941826 31.670876 -453.22411 0 36500 -453.22412 -453.22412 -1.0371374 -2.4047697 -0.91958635 0.21294384 -453.22412 0 36600 -453.22412 -453.22412 -0.15717185 -0.27187417 -0.067286305 -0.13235508 -453.22412 0 36700 -453.22412 -453.22412 -0.074195067 -0.10101699 -0.033753513 -0.087814693 -453.22412 0 36800 -453.22412 -453.22412 -0.00055432569 -0.0035982608 -0.0059032346 0.0078385183 -453.22412 0 36900 -453.22412 -453.22412 -0.00040507577 -0.00028113452 -0.00019036144 -0.00074373135 -453.22412 0 37000 -453.22412 -453.22412 4.4478916e-08 3.6201379e-06 9.711576e-07 -4.4578588e-06 -453.22412 0 37100 -453.22412 -453.22412 7.0185695e-09 8.0725452e-09 3.7418191e-09 9.2413441e-09 -453.22412 0 37106 -453.22412 -453.22412 6.273373e-08 7.4121541e-08 5.871611e-08 5.5363538e-08 -453.22412 0 Loop time of 0.501165 on 1 procs for 667 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 = -453.224113376 -453.224115866 -453.224115866 Force two-norm initial, final = 0.0344333 1.22472e-10 Force max component initial, final = 0.0336499 7.87543e-11 Final line search alpha, max atom move = 1 7.87543e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42692 | 0.42692 | 0.42692 | 0.0 | 85.18 Neigh | 0.0057938 | 0.0057938 | 0.0057938 | 0.0 | 1.16 Comm | 0.015845 | 0.015845 | 0.015845 | 0.0 | 3.16 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.12 Other | | 0.05187 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 37106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37106 -453.22064 -453.22064 1.4076905 -6.7963342 -6.5432935 17.562699 -453.22064 0 37200 -453.22064 -453.22064 0.021101643 0.012084027 0.028044627 0.023176274 -453.22064 0 37300 -453.22064 -453.22064 0.13547615 -0.077656533 0.24750193 0.23658306 -453.22064 0 37400 -453.22064 -453.22064 0.056182698 -0.017308934 0.092177508 0.093679518 -453.22064 0 37500 -453.22064 -453.22064 0.0015031671 -0.00020529425 0.0029817171 0.0017330784 -453.22064 0 37600 -453.22064 -453.22064 0.0064061868 0.0028924352 0.01064973 0.005676395 -453.22064 0 37621 -453.22064 -453.22064 -0.00084734997 -0.00090735613 -0.00078472035 -0.00084997343 -453.22064 0 Loop time of 0.397805 on 1 procs for 515 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 = -453.22064086 -453.220641804 -453.220641804 Force two-norm initial, final = 0.0213099 1.74743e-06 Force max component initial, final = 0.0186602 9.64066e-07 Final line search alpha, max atom move = 1 9.64066e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33713 | 0.33713 | 0.33713 | 0.0 | 84.75 Neigh | 0.0055332 | 0.0055332 | 0.0055332 | 0.0 | 1.39 Comm | 0.012764 | 0.012764 | 0.012764 | 0.0 | 3.21 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.12 Other | | 0.04181 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37621 -453.21705 -453.21705 -4.0886372 -7.5671536 -11.360736 6.6619779 -453.21705 0 37700 -453.21705 -453.21705 1.4477257 2.656173 -0.88744515 2.5744494 -453.21705 0 37800 -453.21705 -453.21705 2.0194307 2.4616299 1.9037605 1.6929018 -453.21705 0 37900 -453.21705 -453.21705 0.053888046 0.013360874 -0.0056386092 0.15394187 -453.21705 0 38000 -453.21705 -453.21705 -0.07812028 0.056167615 -0.22893898 -0.061589474 -453.21705 0 38100 -453.21705 -453.21705 0.0086192755 0.06454843 -0.025459463 -0.01323114 -453.21705 0 38200 -453.21705 -453.21705 -0.0071222162 -0.013122949 0.0045742904 -0.01281799 -453.21705 0 38300 -453.21705 -453.21705 0.0047376516 0.012288012 0.0040064063 -0.0020814634 -453.21705 0 38400 -453.21705 -453.21705 -0.00011779061 -0.00012301989 -0.00011554168 -0.00011481027 -453.21705 0 38500 -453.21705 -453.21705 -9.8331104e-06 1.886056e-05 -2.8902943e-05 -1.9456948e-05 -453.21705 0 38600 -453.21705 -453.21705 -1.0185477e-06 -1.3924052e-06 -6.8607188e-07 -9.7716613e-07 -453.21705 0 38700 -453.21705 -453.21705 -4.7920191e-08 2.8510009e-07 -1.328675e-06 8.998143e-07 -453.21705 0 38800 -453.21705 -453.21705 6.4032337e-09 -1.0671671e-08 4.2390157e-08 -1.2508785e-08 -453.21705 0 38874 -453.21705 -453.21705 -1.0735601e-08 -1.016159e-08 -7.3642461e-09 -1.4680966e-08 -453.21705 0 Loop time of 0.935293 on 1 procs for 1253 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 = -453.217046801 -453.217049426 -453.217049426 Force two-norm initial, final = 0.0166109 2.08795e-11 Force max component initial, final = 0.0120707 1.55984e-11 Final line search alpha, max atom move = 1 1.55984e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79768 | 0.79768 | 0.79768 | 0.0 | 85.29 Neigh | 0.0078974 | 0.0078974 | 0.0078974 | 0.0 | 0.84 Comm | 0.029943 | 0.029943 | 0.029943 | 0.0 | 3.20 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.03 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.13 Other | | 0.09835 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38874 -453.21335 -453.21335 -3.1268398 -8.0000677 -11.240887 9.8604349 -453.21335 0 38900 -453.21335 -453.21335 -3.0347938 -3.4812374 -1.9593055 -3.6638386 -453.21335 0 39000 -453.21335 -453.21335 -0.035632257 -0.009344776 -0.0859882 -0.011563794 -453.21335 0 39100 -453.21335 -453.21335 -0.0072213703 -0.032745637 0.021464803 -0.010383276 -453.21335 0 39169 -453.21335 -453.21335 0.012390272 0.012707762 0.012182477 0.012280578 -453.21335 0 Loop time of 0.214116 on 1 procs for 295 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 = -453.213348804 -453.213349396 -453.213349396 Force two-norm initial, final = 0.0182053 2.529e-05 Force max component initial, final = 0.0119433 1.35019e-05 Final line search alpha, max atom move = 1 1.35019e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18107 | 0.18107 | 0.18107 | 0.0 | 84.57 Neigh | 0.0038328 | 0.0038328 | 0.0038328 | 0.0 | 1.79 Comm | 0.0068333 | 0.0068333 | 0.0068333 | 0.0 | 3.19 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.13 Other | | 0.02206 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39169 -453.20951 -453.20951 24.224293 -7.1896093 9.1828902 70.679599 -453.20951 0 39200 -453.20952 -453.20952 14.454954 9.6433649 9.9142428 23.807253 -453.20952 0 39300 -453.20952 -453.20952 -0.039041613 0.29721603 0.50784961 -0.92219048 -453.20952 0 39400 -453.20952 -453.20952 0.47130631 -0.24784486 0.38648301 1.2752808 -453.20952 0 39500 -453.20952 -453.20952 -0.47147409 0.22757544 0.39326137 -2.0352591 -453.20952 0 39600 -453.20952 -453.20952 -0.26495356 -0.28803061 -0.07755779 -0.4292723 -453.20952 0 39700 -453.20952 -453.20952 -0.066999817 -0.047475288 -0.10638984 -0.047134321 -453.20952 0 39800 -453.20952 -453.20952 -0.0091283544 0.0083853193 -0.00097343383 -0.034796949 -453.20952 0 39900 -453.20952 -453.20952 -0.00012407734 0.00022587702 -5.0987427e-05 -0.00054712161 -453.20952 0 40000 -453.20952 -453.20952 -1.8686249e-06 -4.0702154e-05 3.2888327e-05 2.2079521e-06 -453.20952 0 40100 -453.20952 -453.20952 -5.1511783e-07 -4.5108257e-07 -5.6524931e-07 -5.290216e-07 -453.20952 0 40126 -453.20952 -453.20952 -2.339741e-08 1.1660784e-07 -1.6552439e-07 -2.1275673e-08 -453.20952 0 Loop time of 0.68901 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.209508275 -453.209520124 -453.209520124 Force two-norm initial, final = 0.0771891 2.34147e-10 Force max component initial, final = 0.075096 1.75869e-10 Final line search alpha, max atom move = 1 1.75869e-10 Iterations, force evaluations = 957 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58002 | 0.58002 | 0.58002 | 0.0 | 84.18 Neigh | 0.016965 | 0.016965 | 0.016965 | 0.0 | 2.46 Comm | 0.022106 | 0.022106 | 0.022106 | 0.0 | 3.21 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.13 Other | | 0.06885 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 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 : 40126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40126 -453.20555 -453.20555 30.304584 -14.746759 15.17569 90.484822 -453.20555 0 40200 -453.20557 -453.20557 -2.1078682 -0.13312909 -0.48341681 -5.7070586 -453.20557 0 40300 -453.20557 -453.20557 -0.8546453 -0.94273019 -1.8760567 0.25485103 -453.20557 0 40400 -453.20557 -453.20557 0.11344759 0.19923923 -0.0021137304 0.14321728 -453.20557 0 40500 -453.20557 -453.20557 0.43912363 0.86347639 -0.13317074 0.58706524 -453.20557 0 40527 -453.20557 -453.20557 0.0040426955 0.045938964 -0.014974318 -0.01883656 -453.20557 0 Loop time of 0.324398 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.205547459 -453.205567363 -453.205567363 Force two-norm initial, final = 0.100404 6.49934e-05 Force max component initial, final = 0.0961387 4.881e-05 Final line search alpha, max atom move = 1 4.881e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25645 | 0.25645 | 0.25645 | 0.0 | 79.05 Neigh | 0.02511 | 0.02511 | 0.02511 | 0.0 | 7.74 Comm | 0.011244 | 0.011244 | 0.011244 | 0.0 | 3.47 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.12 Other | | 0.03116 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 Neighbor list builds = 56 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 : 40527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40527 -453.20119 -453.20119 154.98166 140.84946 70.83797 253.25754 -453.20119 0 40600 -453.20125 -453.20125 4.1128776 8.8287861 8.1219462 -4.6120994 -453.20125 0 40700 -453.20125 -453.20125 0.4085465 0.42821036 -0.22146198 1.0188911 -453.20125 0 40800 -453.20125 -453.20125 -0.092219363 -0.077665914 -0.096180387 -0.10281179 -453.20125 0 40887 -453.20125 -453.20125 0.024294768 0.021098121 0.023474914 0.028311267 -453.20125 0 Loop time of 0.276287 on 1 procs for 360 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.201189129 -453.201251748 -453.201251748 Force two-norm initial, final = 0.319049 5.81538e-05 Force max component initial, final = 0.269082 3.00808e-05 Final line search alpha, max atom move = 1 3.00808e-05 Iterations, force evaluations = 360 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22081 | 0.22081 | 0.22081 | 0.0 | 79.92 Neigh | 0.019653 | 0.019653 | 0.019653 | 0.0 | 7.11 Comm | 0.0093691 | 0.0093691 | 0.0093691 | 0.0 | 3.39 Output | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.02 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.11 Other | | 0.0261 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40887 -453.19614 -453.19614 183.98909 167.49259 86.299935 298.17474 -453.19614 0 40900 -453.19619 -453.19619 8.7184753 24.458051 9.7313781 -8.0340029 -453.19619 0 41000 -453.19621 -453.19621 3.7019895 -0.3335098 2.6700621 8.7694162 -453.19621 0 41100 -453.19621 -453.19621 -0.85566659 -0.018804677 -0.3192644 -2.2289307 -453.19621 0 41200 -453.19621 -453.19621 -0.080984439 -0.11682161 0.21437512 -0.34050682 -453.19621 0 41300 -453.19621 -453.19621 0.0034656762 0.059531982 -0.0098495934 -0.039285359 -453.19621 0 41400 -453.19621 -453.19621 0.0029180757 8.6184835e-05 0.0032867064 0.0053813359 -453.19621 0 41500 -453.19621 -453.19621 0.0005424612 0.00082326911 0.0010780929 -0.00027397845 -453.19621 0 41555 -453.19621 -453.19621 -9.7707737e-05 -0.00051422163 -0.00099460763 0.0012157061 -453.19621 0 Loop time of 0.544688 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.196137772 -453.1962112 -453.1962112 Force two-norm initial, final = 0.376778 1.89892e-06 Force max component initial, final = 0.316817 1.29174e-06 Final line search alpha, max atom move = 1 1.29174e-06 Iterations, force evaluations = 668 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42528 | 0.42528 | 0.42528 | 0.0 | 78.08 Neigh | 0.048138 | 0.048138 | 0.048138 | 0.0 | 8.84 Comm | 0.019027 | 0.019027 | 0.019027 | 0.0 | 3.49 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.11 Other | | 0.0515 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 118 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 : 41555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41555 -453.19082 -453.19082 77.603874 -80.887584 67.484843 246.21436 -453.19082 0 41600 -453.19089 -453.19089 28.810042 41.301387 30.855813 14.272925 -453.19089 0 41700 -453.1909 -453.1909 2.9602298 0.96462447 1.549842 6.3662229 -453.1909 0 41800 -453.1909 -453.1909 -0.15089971 -0.12158911 -0.15528009 -0.17582992 -453.1909 0 41900 -453.1909 -453.1909 0.14644255 0.41915835 -0.10553057 0.12569987 -453.1909 0 42000 -453.1909 -453.1909 -0.0045440074 -0.0031401761 -0.0047309536 -0.0057608925 -453.1909 0 42063 -453.1909 -453.1909 0.0002851973 8.7689259e-05 0.00024755865 0.00052034399 -453.1909 0 Loop time of 0.405607 on 1 procs for 508 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 = -453.190821802 -453.190896029 -453.190896029 Force two-norm initial, final = 0.287055 6.23394e-07 Force max component initial, final = 0.261619 5.52862e-07 Final line search alpha, max atom move = 1 5.52862e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31832 | 0.31832 | 0.31832 | 0.0 | 78.48 Neigh | 0.034496 | 0.034496 | 0.034496 | 0.0 | 8.50 Comm | 0.013981 | 0.013981 | 0.013981 | 0.0 | 3.45 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.12 Other | | 0.03823 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 92 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42063 -453.18616 -453.18616 -68.758615 -378.69012 30.062236 142.35204 -453.18616 0 42100 -453.18628 -453.18628 2.9657331 1.2977591 1.7890271 5.810413 -453.18628 0 42200 -453.18628 -453.18628 -4.3991042 -3.0280146 -4.910424 -5.2588741 -453.18628 0 42300 -453.18628 -453.18628 -0.084859927 -0.10549224 -0.03027087 -0.11881667 -453.18628 0 42400 -453.18628 -453.18628 -0.062832933 -0.033024264 -0.084422583 -0.071051952 -453.18628 0 42500 -453.18628 -453.18628 -2.1025288e-06 1.3982056e-05 6.9171182e-05 -8.9460824e-05 -453.18628 0 42600 -453.18628 -453.18628 5.4085488e-09 1.4330061e-07 4.2667951e-09 -1.3134176e-07 -453.18628 0 42700 -453.18628 -453.18628 5.5284777e-08 9.8718024e-08 4.8961484e-08 1.8174824e-08 -453.18628 0 42710 -453.18628 -453.18628 7.9390809e-09 -5.5487111e-09 1.1249631e-08 1.8116323e-08 -453.18628 0 Loop time of 0.533103 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 = -453.186164875 -453.186282963 -453.186282963 Force two-norm initial, final = 0.431941 2.7278e-11 Force max component initial, final = 0.402383 1.92461e-11 Final line search alpha, max atom move = 1 1.92461e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43738 | 0.43738 | 0.43738 | 0.0 | 82.04 Neigh | 0.023257 | 0.023257 | 0.023257 | 0.0 | 4.36 Comm | 0.017782 | 0.017782 | 0.017782 | 0.0 | 3.34 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.13 Other | | 0.05387 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 54 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42710 -453.18275 -453.18275 -44.621511 -298.43122 27.603023 136.96367 -453.18275 0 42800 -453.18283 -453.18283 -2.5175276 -1.5002752 -1.9762643 -4.0760434 -453.18283 0 42900 -453.18283 -453.18283 0.12486424 -0.12768897 -0.48891024 0.99119192 -453.18283 0 43000 -453.18283 -453.18283 -0.21129722 -0.31114844 -0.34097828 0.018235074 -453.18283 0 43100 -453.18283 -453.18283 0.098939786 -0.033724504 0.14280144 0.18774242 -453.18283 0 43200 -453.18283 -453.18283 0.0080369118 0.0034338653 0.014913654 0.0057632159 -453.18283 0 43300 -453.18283 -453.18283 0.0002248749 0.000479013 -1.5962089e-05 0.00021157379 -453.18283 0 43400 -453.18283 -453.18283 0.00012685325 0.00021076479 -1.5389367e-05 0.00018518434 -453.18283 0 43500 -453.18283 -453.18283 8.9411905e-09 3.2311546e-08 3.1905573e-08 -3.7393548e-08 -453.18283 0 43583 -453.18283 -453.18283 3.2562778e-09 2.9971736e-09 6.8395266e-09 -6.7866649e-11 -453.18283 0 Loop time of 0.645262 on 1 procs for 873 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.182750278 -453.182831877 -453.182831877 Force two-norm initial, final = 0.350958 1.77858e-11 Force max component initial, final = 0.317084 7.26596e-12 Final line search alpha, max atom move = 1 7.26596e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54083 | 0.54083 | 0.54083 | 0.0 | 83.82 Neigh | 0.018496 | 0.018496 | 0.018496 | 0.0 | 2.87 Comm | 0.020731 | 0.020731 | 0.020731 | 0.0 | 3.21 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.12 Other | | 0.06428 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15535 ave 15535 max 15535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15535 Ave neighs/atom = 133.922 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43583 -453.18017 -453.18017 -48.394171 -230.53435 6.7389275 78.612912 -453.18017 0 43600 -453.18022 -453.18022 2.5868474 11.859858 13.197456 -17.296772 -453.18022 0 43700 -453.18022 -453.18022 -0.20440918 -0.079376319 -0.30517385 -0.22867737 -453.18022 0 43800 -453.18022 -453.18022 -0.83665965 -0.40844676 -1.081846 -1.0196862 -453.18022 0 43900 -453.18022 -453.18022 -0.033224884 0.014458481 -0.086884341 -0.027248794 -453.18022 0 43980 -453.18022 -453.18022 0.0072888617 0.037957868 0.030577237 -0.046668519 -453.18022 0 Loop time of 0.423697 on 1 procs for 397 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 = -453.180170571 -453.180220948 -453.180220948 Force two-norm initial, final = 0.259717 7.21308e-05 Force max component initial, final = 0.244933 4.95775e-05 Final line search alpha, max atom move = 1 4.95775e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35878 | 0.35878 | 0.35878 | 0.0 | 84.68 Neigh | 0.016049 | 0.016049 | 0.016049 | 0.0 | 3.79 Comm | 0.010291 | 0.010291 | 0.010291 | 0.0 | 2.43 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.09 Other | | 0.03812 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 36 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 : 43980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43980 -453.1782 -453.1782 -67.443291 -179.57205 -21.565642 -1.1921805 -453.1782 0 44000 -453.17824 -453.17824 2.0346664 -0.18296527 -0.49473355 6.781698 -453.17824 0 44100 -453.17825 -453.17825 0.89443464 0.26290658 0.18520059 2.2351967 -453.17825 0 44200 -453.17825 -453.17825 -0.62184236 -2.6530461 -2.2177468 3.0052658 -453.17825 0 44300 -453.17825 -453.17825 3.1719522 2.8203233 2.6427648 4.0527685 -453.17825 0 44400 -453.17826 -453.17826 4.4197462 -2.3736703 12.224747 3.4081621 -453.17826 0 44500 -453.17826 -453.17826 -0.056112982 -0.13654006 -0.032798137 0.00099925256 -453.17826 0 44600 -453.17826 -453.17826 -0.055341708 -0.18954405 0.011855372 0.01166356 -453.17826 0 44700 -453.17826 -453.17826 0.053381962 0.096613668 0.054562291 0.0089699281 -453.17826 0 44800 -453.17826 -453.17826 0.1661437 0.15335966 0.17329386 0.17177758 -453.17826 0 44900 -453.17826 -453.17826 0.053127167 0.059220421 0.075609206 0.024551874 -453.17826 0 44998 -453.17826 -453.17826 0.031507651 0.061826458 0.015786093 0.016910401 -453.17826 0 Loop time of 0.749916 on 1 procs for 1018 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 = -453.178202141 -453.17825537 -453.17825537 Force two-norm initial, final = 0.193293 9.37595e-05 Force max component initial, final = 0.190781 6.56908e-05 Final line search alpha, max atom move = 1 6.56908e-05 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61951 | 0.61951 | 0.61951 | 0.0 | 82.61 Neigh | 0.036389 | 0.036389 | 0.036389 | 0.0 | 4.85 Comm | 0.023826 | 0.023826 | 0.023826 | 0.0 | 3.18 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.11 Other | | 0.0692 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44998 -453.17676 -453.17676 -73.1222 -139.68372 -36.749965 -42.932914 -453.17676 0 45000 -453.17677 -453.17677 -3.180536 -0.005178767 2.1662876 -11.702717 -453.17677 0 45100 -453.17681 -453.17681 4.4913021 4.8467529 5.4872338 3.1399196 -453.17681 0 45200 -453.17681 -453.17681 0.012620556 0.27571154 -2.3264075 2.0885576 -453.17681 0 45300 -453.17681 -453.17681 -0.03228077 -0.70811649 1.1605418 -0.54926767 -453.17681 0 45400 -453.17681 -453.17681 0.041178385 -0.0060621746 0.43664685 -0.30704952 -453.17681 0 45500 -453.17681 -453.17681 -0.028107075 -0.026613389 -0.025773715 -0.03193412 -453.17681 0 45600 -453.17681 -453.17681 -0.025329792 -0.047890286 0.012039676 -0.040138764 -453.17681 0 45664 -453.17681 -453.17681 -0.0053278067 -0.0099588209 -0.00044094354 -0.0055836557 -453.17681 0 Loop time of 0.484687 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.176760254 -453.176811242 -453.176811242 Force two-norm initial, final = 0.161349 1.39015e-05 Force max component initial, final = 0.148396 1.05801e-05 Final line search alpha, max atom move = 1 1.05801e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39317 | 0.39317 | 0.39317 | 0.0 | 81.12 Neigh | 0.030122 | 0.030122 | 0.030122 | 0.0 | 6.21 Comm | 0.015902 | 0.015902 | 0.015902 | 0.0 | 3.28 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.11 Other | | 0.04487 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 45664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45664 -453.17575 -453.17575 -84.71031 -109.45759 -54.103352 -90.569989 -453.17575 0 45700 -453.1758 -453.1758 8.9474723 -3.7071092 18.107582 12.441944 -453.1758 0 45800 -453.17582 -453.17582 -0.57085822 -0.4300033 -0.35535753 -0.92721384 -453.17582 0 45900 -453.17582 -453.17582 0.023047623 0.076618812 0.096566695 -0.10404264 -453.17582 0 46000 -453.17582 -453.17582 0.0068464412 0.0048802358 0.0070043794 0.0086547084 -453.17582 0 46073 -453.17582 -453.17582 -0.078141285 -0.12501552 0.018645615 -0.12805395 -453.17582 0 Loop time of 0.310478 on 1 procs for 409 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 = -453.175748791 -453.175815933 -453.175815933 Force two-norm initial, final = 0.163023 0.000194677 Force max component initial, final = 0.116278 0.000136034 Final line search alpha, max atom move = 1 0.000136034 Iterations, force evaluations = 409 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24606 | 0.24606 | 0.24606 | 0.0 | 79.25 Neigh | 0.025285 | 0.025285 | 0.025285 | 0.0 | 8.14 Comm | 0.010485 | 0.010485 | 0.010485 | 0.0 | 3.38 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.11 Other | | 0.02824 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 59 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46073 -453.17511 -453.17511 -73.548918 -85.750416 -52.114488 -82.781849 -453.17511 0 46100 -453.17515 -453.17515 -4.4396408 -6.6828191 -4.3315066 -2.3045967 -453.17515 0 46200 -453.17517 -453.17517 3.0070012 2.6996972 2.4314876 3.8898189 -453.17517 0 46300 -453.17517 -453.17517 0.12827873 0.36699525 -0.075729248 0.093570192 -453.17517 0 46400 -453.17517 -453.17517 -0.014920633 -0.013740956 0.020962658 -0.051983602 -453.17517 0 46500 -453.17517 -453.17517 -0.052440701 -0.088255219 -0.010884823 -0.05818206 -453.17517 0 46600 -453.17517 -453.17517 -0.0029084402 -0.0045380319 -0.0011822282 -0.0030050605 -453.17517 0 46700 -453.17517 -453.17517 -0.00010319477 -8.4426683e-06 -0.00022605354 -7.5088113e-05 -453.17517 0 46800 -453.17517 -453.17517 -1.8890327e-06 -3.1439144e-06 -3.9039304e-06 1.3807467e-06 -453.17517 0 46859 -453.17517 -453.17517 -2.1339986e-07 -3.4084555e-07 -4.3005549e-08 -2.5634848e-07 -453.17517 0 Loop time of 0.591133 on 1 procs for 786 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 = -453.175105151 -453.175172588 -453.175172588 Force two-norm initial, final = 0.139718 4.58576e-10 Force max component initial, final = 0.0910872 3.62037e-10 Final line search alpha, max atom move = 1 3.62037e-10 Iterations, force evaluations = 786 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47758 | 0.47758 | 0.47758 | 0.0 | 80.79 Neigh | 0.03704 | 0.03704 | 0.03704 | 0.0 | 6.27 Comm | 0.019597 | 0.019597 | 0.019597 | 0.0 | 3.32 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.12 Other | | 0.05608 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 102 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 : 46859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46859 -453.17474 -453.17474 -62.770449 -68.083438 -49.000292 -71.227618 -453.17474 0 46900 -453.17477 -453.17477 2.9315405 -0.64893101 1.7836212 7.6599313 -453.17477 0 47000 -453.17478 -453.17478 -0.1781228 -5.9364759 -7.7827287 13.184836 -453.17478 0 47100 -453.17478 -453.17478 0.33401936 -0.42070405 0.61875592 0.80400622 -453.17478 0 47200 -453.17478 -453.17478 -0.13804713 -0.17074086 -0.16544247 -0.077958041 -453.17478 0 47300 -453.17478 -453.17478 -0.10324108 0.059529492 -0.22475024 -0.1445025 -453.17478 0 47348 -453.17478 -453.17478 -0.068534464 -0.11148308 -0.039180808 -0.054939503 -453.17478 0 Loop time of 0.365578 on 1 procs for 489 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 = -453.17473656 -453.174776441 -453.174776441 Force two-norm initial, final = 0.118437 0.000150736 Force max component initial, final = 0.0756556 0.000118409 Final line search alpha, max atom move = 1 0.000118409 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29031 | 0.29031 | 0.29031 | 0.0 | 79.41 Neigh | 0.029234 | 0.029234 | 0.029234 | 0.0 | 8.00 Comm | 0.012361 | 0.012361 | 0.012361 | 0.0 | 3.38 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.10 Other | | 0.03322 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47348 -453.17451 -453.17451 -58.838546 -55.934509 -49.792779 -70.788348 -453.17451 0 47400 -453.17455 -453.17455 -32.647345 -35.046429 -35.901582 -26.994025 -453.17455 0 47500 -453.17457 -453.17457 -4.3517361 -0.2349253 -9.385037 -3.4352459 -453.17457 0 47600 -453.17457 -453.17457 -0.17405284 -2.0507919 -2.5557101 4.0843435 -453.17457 0 47700 -453.17457 -453.17457 -0.017421043 -0.39568608 0.10113795 0.24228501 -453.17457 0 47800 -453.17457 -453.17457 -0.37351391 1.1816083 1.9686399 -4.27079 -453.17457 0 47900 -453.17457 -453.17457 -0.15148837 -0.12013789 -0.18103541 -0.15329182 -453.17457 0 47999 -453.17457 -453.17457 0.049435797 -0.045078926 0.10218899 0.091197328 -453.17457 0 Loop time of 0.513095 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.174512233 -453.174573195 -453.174573195 Force two-norm initial, final = 0.111047 0.000155561 Force max component initial, final = 0.0751856 0.000108529 Final line search alpha, max atom move = 1 0.000108529 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39428 | 0.39428 | 0.39428 | 0.0 | 76.84 Neigh | 0.054245 | 0.054245 | 0.054245 | 0.0 | 10.57 Comm | 0.017912 | 0.017912 | 0.017912 | 0.0 | 3.49 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.10 Other | | 0.04602 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 134 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47999 -453.17447 -453.17447 -34.230785 -46.342597 -33.071301 -23.278456 -453.17447 0 48000 -453.17447 -453.17447 4.1415944 -6.5350911 4.5863032 14.373571 -453.17447 0 48100 -453.17449 -453.17449 0.45210976 0.092589674 0.94394218 0.31979742 -453.17449 0 48200 -453.17449 -453.17449 -0.37631229 -0.8436161 -0.34365605 0.058335264 -453.17449 0 48300 -453.17449 -453.17449 0.0064051738 0.83322837 -1.8921218 1.078109 -453.17449 0 48343 -453.17449 -453.17449 0.069408948 0.085521737 0.066236912 0.056468195 -453.17449 0 Loop time of 0.247408 on 1 procs for 344 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 = -453.174474047 -453.17449229 -453.17449229 Force two-norm initial, final = 0.0671973 0.000147401 Force max component initial, final = 0.0492183 9.08283e-05 Final line search alpha, max atom move = 1 9.08283e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20646 | 0.20646 | 0.20646 | 0.0 | 83.45 Neigh | 0.0091677 | 0.0091677 | 0.0091677 | 0.0 | 3.71 Comm | 0.0078111 | 0.0078111 | 0.0078111 | 0.0 | 3.16 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.11 Other | | 0.02362 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 48343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48343 -453.17443 -453.17443 -18.145555 -39.810993 -22.371619 7.7459485 -453.17443 0 48400 -453.17446 -453.17446 -4.4067651 -6.5131407 -4.2501764 -2.4569783 -453.17446 0 48500 -453.17447 -453.17447 -7.5513675 -9.8653189 -9.7228772 -3.0659065 -453.17447 0 48600 -453.17447 -453.17447 4.181342 3.4105781 3.444047 5.689401 -453.17447 0 48700 -453.17447 -453.17447 -1.0062838 -1.0969625 -0.47050179 -1.4513869 -453.17447 0 48800 -453.17447 -453.17447 -1.2029145 7.2271318 -0.36775019 -10.468125 -453.17447 0 48900 -453.17447 -453.17447 0.92745693 1.0791382 0.36940461 1.3338279 -453.17447 0 49000 -453.17447 -453.17447 -0.0021258601 0.0062391544 0.0076928045 -0.020309539 -453.17447 0 49089 -453.17447 -453.17447 -0.0034732804 -0.0062867649 -0.0042030239 6.9947641e-05 -453.17447 0 Loop time of 0.596706 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.174430137 -453.174473004 -453.174473004 Force two-norm initial, final = 0.0517316 1.70196e-05 Force max component initial, final = 0.0422805 6.67643e-06 Final line search alpha, max atom move = 1 6.67643e-06 Iterations, force evaluations = 746 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46074 | 0.46074 | 0.46074 | 0.0 | 77.21 Neigh | 0.061135 | 0.061135 | 0.061135 | 0.0 | 10.25 Comm | 0.020584 | 0.020584 | 0.020584 | 0.0 | 3.45 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.11 Other | | 0.05347 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 160 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49089 -453.17447 -453.17447 11.817513 -34.662484 -0.083221243 70.198243 -453.17447 0 49100 -453.17448 -453.17448 -2.749332 -0.50239564 -1.0813376 -6.6642629 -453.17448 0 49200 -453.17448 -453.17448 -0.67381109 -0.82355311 -0.79381001 -0.40407015 -453.17448 0 49300 -453.17448 -453.17448 0.49580257 0.90867451 -0.43057716 1.0093104 -453.17448 0 49400 -453.17448 -453.17448 0.033018669 0.16243996 -0.066292481 0.0029085295 -453.17448 0 49500 -453.17448 -453.17448 -0.0027339974 -0.012820957 0.019076444 -0.014457479 -453.17448 0 49600 -453.17448 -453.17448 -9.7723128e-05 -0.0006522935 0.0008577031 -0.00049857898 -453.17448 0 49700 -453.17448 -453.17448 -8.2424964e-06 -2.4128201e-05 2.9062116e-06 -3.5054999e-06 -453.17448 0 49800 -453.17448 -453.17448 -8.7420981e-08 -1.2424851e-07 -1.091407e-07 -2.8873733e-08 -453.17448 0 49900 -453.17448 -453.17448 -1.3902717e-07 -1.781133e-07 -7.7685042e-08 -1.6128318e-07 -453.17448 0 50000 -453.17448 -453.17448 -1.4722278e-08 -2.0106196e-08 1.8764629e-09 -2.5937102e-08 -453.17448 0 50052 -453.17448 -453.17448 -1.308076e-09 2.2568666e-09 -1.8731176e-09 -4.3079771e-09 -453.17448 0 Loop time of 0.70285 on 1 procs for 963 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 = -453.174466123 -453.174478332 -453.174478332 Force two-norm initial, final = 0.0843523 6.12225e-12 Force max component initial, final = 0.0745499 4.57487e-12 Final line search alpha, max atom move = 1 4.57487e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59621 | 0.59621 | 0.59621 | 0.0 | 84.83 Neigh | 0.01349 | 0.01349 | 0.01349 | 0.0 | 1.92 Comm | 0.022078 | 0.022078 | 0.022078 | 0.0 | 3.14 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.12 Other | | 0.07007 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 50052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50052 -453.17443 -453.17443 32.203721 -31.177279 15.031757 112.75669 -453.17443 0 50100 -453.17444 -453.17444 -0.92659681 -1.5468107 -1.3419839 0.10900414 -453.17444 0 50200 -453.17444 -453.17444 0.63112478 0.097905746 0.25404392 1.5414247 -453.17444 0 50300 -453.17444 -453.17444 -0.068011899 0.060890757 -0.1390426 -0.12588385 -453.17444 0 50319 -453.17444 -453.17444 0.1172136 0.083426017 0.21627975 0.051935048 -453.17444 0 Loop time of 0.216281 on 1 procs for 267 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.174426996 -453.174442473 -453.174442473 Force two-norm initial, final = 0.126133 0.000254578 Force max component initial, final = 0.119746 0.000229688 Final line search alpha, max atom move = 1 0.000229688 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17288 | 0.17288 | 0.17288 | 0.0 | 79.93 Neigh | 0.01486 | 0.01486 | 0.01486 | 0.0 | 6.87 Comm | 0.00735 | 0.00735 | 0.00735 | 0.0 | 3.40 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.11 Other | | 0.02089 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50319 -453.17433 -453.17433 38.690065 -28.657877 19.176468 125.5516 -453.17433 0 50400 -453.17435 -453.17435 -0.4581351 0.85744613 1.3151566 -3.547008 -453.17435 0 50500 -453.17435 -453.17435 0.024503371 -0.19380981 0.015768882 0.25155104 -453.17435 0 50600 -453.17435 -453.17435 0.0079580286 -0.029636343 -0.03544773 0.088958159 -453.17435 0 50700 -453.17435 -453.17435 -0.020094526 -0.085764142 -0.012545589 0.038026154 -453.17435 0 50800 -453.17435 -453.17435 -0.010835898 -0.011927522 -0.0057786519 -0.014801521 -453.17435 0 50900 -453.17435 -453.17435 -0.027843692 -0.027207924 -0.026887801 -0.029435351 -453.17435 0 51000 -453.17435 -453.17435 -0.0020970086 -0.001638789 -0.0030481786 -0.0016040581 -453.17435 0 51099 -453.17435 -453.17435 -1.3856053e-05 -2.0580515e-05 6.7474435e-05 -8.8462078e-05 -453.17435 0 Loop time of 0.576268 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.174333628 -453.174350599 -453.174350599 Force two-norm initial, final = 0.139116 2.11646e-07 Force max component initial, final = 0.133334 9.39421e-08 Final line search alpha, max atom move = 1 9.39421e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48527 | 0.48527 | 0.48527 | 0.0 | 84.21 Neigh | 0.014284 | 0.014284 | 0.014284 | 0.0 | 2.48 Comm | 0.018304 | 0.018304 | 0.018304 | 0.0 | 3.18 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.12 Other | | 0.05762 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51099 -453.17418 -453.17418 36.212102 -26.925188 15.89817 119.66332 -453.17418 0 51100 -453.17418 -453.17418 -82.976983 -104.04074 -83.920816 -60.96939 -453.17418 0 51200 -453.17419 -453.17419 -2.3009337 -3.3615703 -3.3075602 -0.23367059 -453.17419 0 51300 -453.17419 -453.17419 2.3961256 3.8695723 3.801863 -0.48305865 -453.17419 0 51400 -453.17419 -453.17419 -0.089216022 -0.047978062 -0.11048706 -0.10918294 -453.17419 0 51500 -453.17419 -453.17419 0.025320106 0.026686195 0.020356002 0.028918122 -453.17419 0 51600 -453.17419 -453.17419 -0.00047711713 -0.00026872921 -0.00043771794 -0.00072490425 -453.17419 0 51700 -453.17419 -453.17419 -1.7308829e-06 -3.5030731e-05 1.7070303e-05 1.276778e-05 -453.17419 0 51800 -453.17419 -453.17419 8.4219277e-08 1.0892782e-06 2.3210324e-07 -1.0687236e-06 -453.17419 0 51859 -453.17419 -453.17419 5.4785619e-08 2.855483e-08 -4.2081551e-08 1.7788358e-07 -453.17419 0 Loop time of 0.5686 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.174178153 -453.17419474 -453.17419474 Force two-norm initial, final = 0.132221 2.00074e-10 Force max component initial, final = 0.127081 1.88904e-10 Final line search alpha, max atom move = 1 1.88904e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46783 | 0.46783 | 0.46783 | 0.0 | 82.28 Neigh | 0.026435 | 0.026435 | 0.026435 | 0.0 | 4.65 Comm | 0.0184 | 0.0184 | 0.0184 | 0.0 | 3.24 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.12 Other | | 0.0551 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 64 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 : 51859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51859 -453.17396 -453.17396 26.440543 -25.479719 6.8503891 97.95096 -453.17396 0 51900 -453.17397 -453.17397 0.94699417 -0.62875284 -0.2186434 3.6883787 -453.17397 0 52000 -453.17397 -453.17397 -0.23081657 -0.3667729 -0.31627148 -0.0094053364 -453.17397 0 52100 -453.17397 -453.17397 0.26218338 0.15202676 0.20748349 0.4270399 -453.17397 0 52200 -453.17397 -453.17397 0.019033636 -0.0044201291 0.062370754 -0.0008497169 -453.17397 0 52300 -453.17397 -453.17397 0.010273001 0.011167529 0.0063812083 0.013270264 -453.17397 0 52400 -453.17397 -453.17397 -0.00021294271 -0.00029820517 -7.4532678e-05 -0.00026609029 -453.17397 0 52500 -453.17397 -453.17397 6.7062235e-06 2.4343112e-06 1.3132645e-05 4.5517143e-06 -453.17397 0 52600 -453.17397 -453.17397 -1.051613e-06 -1.4424625e-06 -1.2121945e-06 -5.0018207e-07 -453.17397 0 52700 -453.17397 -453.17397 -5.5071665e-08 -1.3861954e-07 1.1291514e-08 -3.7886973e-08 -453.17397 0 52736 -453.17397 -453.17397 -2.4208703e-08 -3.4540057e-08 -1.8853614e-08 -1.9232438e-08 -453.17397 0 Loop time of 0.659661 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 = -453.173956162 -453.173970457 -453.173970457 Force two-norm initial, final = 0.108647 6.07485e-11 Force max component initial, final = 0.104023 3.66824e-11 Final line search alpha, max atom move = 1 3.66824e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55197 | 0.55197 | 0.55197 | 0.0 | 83.68 Neigh | 0.01938 | 0.01938 | 0.01938 | 0.0 | 2.94 Comm | 0.021349 | 0.021349 | 0.021349 | 0.0 | 3.24 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.11 Other | | 0.06605 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 50 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 : 52736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52736 -453.17367 -453.17367 13.521824 -24.160226 -4.7655923 69.49129 -453.17367 0 52800 -453.17368 -453.17368 -0.7490974 0.15842475 -0.32977003 -2.0759469 -453.17368 0 52900 -453.17368 -453.17368 0.13558296 -0.05170236 0.57019395 -0.11174272 -453.17368 0 52995 -453.17368 -453.17368 -0.042079933 -0.036024359 -0.040389196 -0.049826244 -453.17368 0 Loop time of 0.187138 on 1 procs for 259 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 = -453.173665235 -453.173676513 -453.173676513 Force two-norm initial, final = 0.0793701 8.70213e-05 Force max component initial, final = 0.0737995 5.29135e-05 Final line search alpha, max atom move = 1 5.29135e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15117 | 0.15117 | 0.15117 | 0.0 | 80.78 Neigh | 0.01215 | 0.01215 | 0.01215 | 0.0 | 6.49 Comm | 0.0061955 | 0.0061955 | 0.0061955 | 0.0 | 3.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.12 Other | | 0.01737 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52995 -453.1733 -453.1733 0.15967297 -22.841411 -16.795583 40.116012 -453.1733 0 53000 -453.17331 -453.17331 58.466445 66.716915 70.9448 37.737619 -453.17331 0 53100 -453.17331 -453.17331 -1.1208544 -1.019266 -3.2897274 0.94643037 -453.17331 0 53200 -453.17331 -453.17331 2.1527591 1.9965547 1.9263496 2.5353731 -453.17331 0 53300 -453.17331 -453.17331 0.077220908 -0.0017414862 0.060834099 0.17257011 -453.17331 0 53400 -453.17331 -453.17331 0.0026931064 0.0012663543 0.0045907799 0.0022221851 -453.17331 0 53410 -453.17331 -453.17331 0.0015450464 0.0081808194 -0.0029595297 -0.00058615052 -453.17331 0 Loop time of 0.279835 on 1 procs for 415 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 = -453.173304782 -453.173314064 -453.173314064 Force two-norm initial, final = 0.0537013 9.57642e-06 Force max component initial, final = 0.0426031 8.68813e-06 Final line search alpha, max atom move = 1 8.68813e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23882 | 0.23882 | 0.23882 | 0.0 | 85.34 Neigh | 0.004909 | 0.004909 | 0.004909 | 0.0 | 1.75 Comm | 0.0086842 | 0.0086842 | 0.0086842 | 0.0 | 3.10 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.12 Other | | 0.02701 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53410 -453.17288 -453.17288 -14.793021 -21.344141 -30.186106 7.1511826 -453.17288 0 53500 -453.17289 -453.17289 -8.5827143 -6.8291084 -5.7227381 -13.196296 -453.17289 0 53600 -453.1729 -453.1729 -7.0678387 -5.5349122 -4.7300028 -10.938601 -453.1729 0 53700 -453.1729 -453.1729 13.197218 13.518088 12.056886 14.016678 -453.1729 0 53800 -453.1729 -453.1729 -0.097404266 -1.2019109 -0.0029029593 0.91260108 -453.1729 0 53900 -453.1729 -453.1729 0.021789946 0.3227252 -0.70487416 0.44751879 -453.1729 0 54000 -453.1729 -453.1729 0.0078687573 0.015493688 0.005752621 0.0023599626 -453.1729 0 54100 -453.1729 -453.1729 0.064290051 0.030492168 0.12007041 0.04230757 -453.1729 0 54200 -453.1729 -453.1729 -0.0039746495 -0.0045255234 -0.0047186596 -0.0026797653 -453.1729 0 54300 -453.1729 -453.1729 -2.3665154e-05 -2.0400463e-05 -3.6039842e-05 -1.4555159e-05 -453.1729 0 54346 -453.1729 -453.1729 -1.7526343e-07 -5.4234955e-06 4.4439581e-06 4.5374711e-07 -453.1729 0 Loop time of 0.678685 on 1 procs for 936 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 = -453.17287875 -453.172900792 -453.172900792 Force two-norm initial, final = 0.0422241 1.22173e-08 Force max component initial, final = 0.0320574 5.75937e-09 Final line search alpha, max atom move = 1 5.75937e-09 Iterations, force evaluations = 936 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54882 | 0.54882 | 0.54882 | 0.0 | 80.87 Neigh | 0.043871 | 0.043871 | 0.043871 | 0.0 | 6.46 Comm | 0.02227 | 0.02227 | 0.02227 | 0.0 | 3.28 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.11 Other | | 0.06285 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 120 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 : 54346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54346 -453.17245 -453.17245 -30.247244 -19.804164 -44.113333 -26.824236 -453.17245 0 54400 -453.17248 -453.17248 -11.637624 -12.234022 -12.880768 -9.7980834 -453.17248 0 54500 -453.1725 -453.1725 6.3573397 3.2485113 1.1958385 14.627669 -453.1725 0 54600 -453.17251 -453.17251 1.6525369 1.4960639 2.2857642 1.1757827 -453.17251 0 54700 -453.17252 -453.17252 -5.0507612 -2.379429 -0.62653383 -12.146321 -453.17252 0 54800 -453.17252 -453.17252 -0.16280427 0.029323626 0.22401346 -0.74174988 -453.17252 0 54900 -453.17252 -453.17252 1.074011 1.6581827 0.72099555 0.84285479 -453.17252 0 55000 -453.17252 -453.17252 -0.073466319 -0.15973199 -0.037821444 -0.022845525 -453.17252 0 55100 -453.17252 -453.17252 -0.40707762 -0.43913937 -0.39923926 -0.38285421 -453.17252 0 55200 -453.17252 -453.17252 0.010711148 -0.0078195852 0.024187114 0.015765914 -453.17252 0 55242 -453.17252 -453.17252 0.0020310533 0.0026990308 0.0022778259 0.0011163034 -453.17252 0 Loop time of 0.698515 on 1 procs for 896 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 = -453.172452206 -453.172518759 -453.172518759 Force two-norm initial, final = 0.0606899 5.22445e-06 Force max component initial, final = 0.0468464 2.86584e-06 Final line search alpha, max atom move = 1 2.86584e-06 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53484 | 0.53484 | 0.53484 | 0.0 | 76.57 Neigh | 0.076793 | 0.076793 | 0.076793 | 0.0 | 10.99 Comm | 0.024122 | 0.024122 | 0.024122 | 0.0 | 3.45 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.11 Other | | 0.06183 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 198 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55242 -453.1721 -453.1721 -41.069369 -18.076929 -54.418193 -50.712984 -453.1721 0 55300 -453.17215 -453.17215 -11.525869 -10.73578 -9.7453445 -14.096481 -453.17215 0 55400 -453.17217 -453.17217 -20.45516 5.3390115 -18.484413 -48.220077 -453.17217 0 55500 -453.17217 -453.17217 2.858665 3.0974598 3.4804773 1.9980579 -453.17217 0 55600 -453.17217 -453.17217 -1.3144637 -2.2857085 -1.6041503 -0.053532417 -453.17217 0 55700 -453.17217 -453.17217 0.15095823 0.21685016 -0.14506247 0.381087 -453.17217 0 55800 -453.17217 -453.17217 -0.25265078 1.0436032 1.1912263 -2.9927818 -453.17217 0 55900 -453.17217 -453.17217 0.035825534 0.031450546 -0.13151498 0.20754103 -453.17217 0 56000 -453.17217 -453.17217 -0.34442933 -1.1940656 0.33135056 -0.17057293 -453.17217 0 56100 -453.17217 -453.17217 -0.94384783 -0.86933069 -0.54118146 -1.4210313 -453.17217 0 56200 -453.17217 -453.17217 0.053417129 0.064341047 -0.060432266 0.15634261 -453.17217 0 56300 -453.17217 -453.17217 -0.36141863 -0.36155148 -0.40988174 -0.31282269 -453.17217 0 56400 -453.17217 -453.17217 -0.10595207 -0.18013798 -0.26870318 0.13098496 -453.17217 0 56500 -453.17217 -453.17217 0.045531227 -0.0043575447 0.14550023 -0.0045490007 -453.17217 0 56600 -453.17217 -453.17217 0.00050145373 -0.00028423193 0.002419541 -0.00063094787 -453.17217 0 56700 -453.17217 -453.17217 0.0014444037 0.0035231153 0.0052178645 -0.0044077685 -453.17217 0 56800 -453.17217 -453.17217 1.9279974e-06 4.7160643e-05 2.6705827e-05 -6.8082477e-05 -453.17217 0 56825 -453.17217 -453.17217 2.8996043e-05 6.2640781e-05 3.2762635e-06 2.1071085e-05 -453.17217 0 Loop time of 1.18294 on 1 procs for 1583 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 = -453.172104176 -453.172174448 -453.172174448 Force two-norm initial, final = 0.0829796 7.41241e-08 Force max component initial, final = 0.0577857 6.65026e-08 Final line search alpha, max atom move = 1 6.65026e-08 Iterations, force evaluations = 1583 3166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95876 | 0.95876 | 0.95876 | 0.0 | 81.05 Neigh | 0.072515 | 0.072515 | 0.072515 | 0.0 | 6.13 Comm | 0.038724 | 0.038724 | 0.038724 | 0.0 | 3.27 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.02 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.11 Other | | 0.1113 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 194 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56825 -453.17184 -453.17184 -44.119003 -16.055504 -58.596685 -57.70482 -453.17184 0 56900 -453.17189 -453.17189 1.4259426 -0.23613871 -0.84236592 5.3563325 -453.17189 0 57000 -453.1719 -453.1719 -4.0704836 -4.2805967 -3.5467994 -4.3840547 -453.1719 0 57100 -453.1719 -453.1719 -0.67973367 -0.55979281 -1.1341954 -0.34521279 -453.1719 0 57200 -453.1719 -453.1719 -0.0030154692 0.29205361 -0.10102082 -0.2000792 -453.1719 0 57300 -453.1719 -453.1719 -0.22306938 -0.25472156 -0.15683132 -0.25765526 -453.1719 0 57400 -453.1719 -453.1719 -0.11568442 -0.08833138 -0.037680712 -0.22104116 -453.1719 0 57500 -453.1719 -453.1719 -0.08251583 -0.11935842 0.024174874 -0.15236394 -453.1719 0 57600 -453.1719 -453.1719 -0.045035913 -0.077349625 0.0097635456 -0.067521661 -453.1719 0 57681 -453.1719 -453.1719 0.040516373 0.0019525795 0.053871209 0.065725332 -453.1719 0 Loop time of 0.625028 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.171838424 -453.171898784 -453.171898784 Force two-norm initial, final = 0.0906366 9.7833e-05 Force max component initial, final = 0.0622164 6.97896e-05 Final line search alpha, max atom move = 1 6.97896e-05 Iterations, force evaluations = 856 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50586 | 0.50586 | 0.50586 | 0.0 | 80.93 Neigh | 0.039753 | 0.039753 | 0.039753 | 0.0 | 6.36 Comm | 0.020593 | 0.020593 | 0.020593 | 0.0 | 3.29 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.12 Other | | 0.05797 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57681 -453.17156 -453.17156 -39.988298 -13.767905 -56.852025 -49.344964 -453.17156 0 57700 -453.17158 -453.17158 9.4237859 11.676798 12.660271 3.9342879 -453.17158 0 57800 -453.1716 -453.1716 0.79453472 0.23915869 -0.12286312 2.2673086 -453.1716 0 57900 -453.1716 -453.1716 0.52700888 0.69932958 0.61406726 0.2676298 -453.1716 0 58000 -453.1716 -453.1716 0.16720054 0.32840011 0.088750939 0.084450585 -453.1716 0 58100 -453.1716 -453.1716 -0.48532704 -0.4206389 -0.38940487 -0.64593733 -453.1716 0 58200 -453.1716 -453.1716 -0.67549962 -0.76575932 -0.5727375 -0.68800205 -453.1716 0 58300 -453.1716 -453.1716 -0.011936111 -0.016455308 -0.0055590401 -0.013793984 -453.1716 0 58358 -453.1716 -453.1716 -0.0205407 -0.063826766 0.0055586749 -0.0033540079 -453.1716 0 Loop time of 0.522807 on 1 procs for 677 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 = -453.171564674 -453.171604463 -453.171604463 Force two-norm initial, final = 0.0829106 6.83494e-05 Force max component initial, final = 0.0603598 6.77576e-05 Final line search alpha, max atom move = 1 6.77576e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40359 | 0.40359 | 0.40359 | 0.0 | 77.20 Neigh | 0.053978 | 0.053978 | 0.053978 | 0.0 | 10.32 Comm | 0.018064 | 0.018064 | 0.018064 | 0.0 | 3.46 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.11 Other | | 0.04647 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 150 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58358 -453.17122 -453.17122 -36.762965 -11.387687 -55.859851 -43.041358 -453.17122 0 58400 -453.17125 -453.17125 1.6167056 -0.25148394 -1.0374217 6.1390226 -453.17125 0 58500 -453.17125 -453.17125 0.34316523 0.10106081 1.7662407 -0.83780586 -453.17125 0 58600 -453.17125 -453.17125 1.5709294 3.4569243 -1.5678719 2.8237357 -453.17125 0 58700 -453.17125 -453.17125 -0.45529018 -2.0594098 1.3086883 -0.61514909 -453.17125 0 58800 -453.17125 -453.17125 0.052406678 0.023694785 0.0034029228 0.13012233 -453.17125 0 58900 -453.17125 -453.17125 0.051810988 0.037875641 0.091748844 0.025808479 -453.17125 0 59000 -453.17125 -453.17125 0.033122481 0.056164162 0.026974877 0.016228406 -453.17125 0 59039 -453.17125 -453.17125 -0.033787378 -0.037138428 -0.028009996 -0.03621371 -453.17125 0 Loop time of 0.514214 on 1 procs for 681 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 = -453.17122347 -453.171253383 -453.171253383 Force two-norm initial, final = 0.0774607 9.83414e-05 Force max component initial, final = 0.0593034 3.94245e-05 Final line search alpha, max atom move = 1 3.94245e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42604 | 0.42604 | 0.42604 | 0.0 | 82.85 Neigh | 0.020554 | 0.020554 | 0.020554 | 0.0 | 4.00 Comm | 0.016857 | 0.016857 | 0.016857 | 0.0 | 3.28 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.13 Other | | 0.04999 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 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 : 59039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59039 -453.17079 -453.17079 -33.431107 -8.7352451 -54.84507 -36.713005 -453.17079 0 59100 -453.17082 -453.17082 -4.7699431 -4.5556255 -4.2749292 -5.4792747 -453.17082 0 59200 -453.17082 -453.17082 -0.24655809 -0.23991575 -0.15887718 -0.34088135 -453.17082 0 59300 -453.17082 -453.17082 -0.49154306 -0.46837535 -0.1428825 -0.86337132 -453.17082 0 59400 -453.17082 -453.17082 0.029708487 0.21366417 0.051857221 -0.17639593 -453.17082 0 59500 -453.17082 -453.17082 0.0028370084 0.0035083306 0.0023101284 0.0026925661 -453.17082 0 59538 -453.17082 -453.17082 0.0051761359 0.0067427769 0.0037781254 0.0050075053 -453.17082 0 Loop time of 0.391962 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.170793568 -453.17081698 -453.17081698 Force two-norm initial, final = 0.0722475 9.79955e-06 Force max component initial, final = 0.0582237 7.15762e-06 Final line search alpha, max atom move = 1 7.15762e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32446 | 0.32446 | 0.32446 | 0.0 | 82.78 Neigh | 0.015788 | 0.015788 | 0.015788 | 0.0 | 4.03 Comm | 0.012708 | 0.012708 | 0.012708 | 0.0 | 3.24 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.03 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.12 Other | | 0.03845 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 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 : 59538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59538 -453.17025 -453.17025 -29.911594 -5.8765728 -53.720458 -30.137752 -453.17025 0 59600 -453.17027 -453.17027 -1.877459 -4.5992711 -3.4896443 2.4565386 -453.17027 0 59700 -453.17027 -453.17027 0.28559397 0.18079579 0.15373506 0.52225107 -453.17027 0 59800 -453.17027 -453.17027 -0.00718274 0.070282674 -0.06378159 -0.028049304 -453.17027 0 59839 -453.17027 -453.17027 0.044014123 0.073469677 0.012574499 0.045998193 -453.17027 0 Loop time of 0.236578 on 1 procs for 301 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.170253299 -453.170271535 -453.170271535 Force two-norm initial, final = 0.0671889 0.00012343 Force max component initial, final = 0.0570279 7.7988e-05 Final line search alpha, max atom move = 1 7.7988e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19067 | 0.19067 | 0.19067 | 0.0 | 80.60 Neigh | 0.014836 | 0.014836 | 0.014836 | 0.0 | 6.27 Comm | 0.0079112 | 0.0079112 | 0.0079112 | 0.0 | 3.34 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.02 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.11 Other | | 0.02284 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 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 : 59839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59839 -453.16958 -453.16958 -25.452204 -2.3102925 -52.383605 -21.662714 -453.16958 0 59900 -453.16959 -453.16959 2.378984 1.7760578 2.9786262 2.3822681 -453.16959 0 60000 -453.1696 -453.1696 0.064945184 -0.37955795 -0.69669866 1.2710922 -453.1696 0 60100 -453.1696 -453.1696 -0.16403414 0.26546524 0.013858005 -0.77142566 -453.1696 0 60200 -453.1696 -453.1696 0.014806946 0.034328189 0.022930238 -0.012837588 -453.1696 0 60300 -453.1696 -453.1696 0.051223636 -0.0024177566 0.070494132 0.085594533 -453.1696 0 60400 -453.1696 -453.1696 0.038511262 0.064036437 -0.010252355 0.061749703 -453.1696 0 60500 -453.1696 -453.1696 0.031009935 0.013283912 0.045376899 0.034368993 -453.1696 0 60572 -453.1696 -453.1696 -0.00036099475 -0.00029997634 0.0002647215 -0.0010477294 -453.1696 0 Loop time of 0.524968 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.16958212 -453.169595408 -453.169595408 Force two-norm initial, final = 0.0616349 1.30388e-06 Force max component initial, final = 0.0556072 1.1122e-06 Final line search alpha, max atom move = 1 1.1122e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44596 | 0.44596 | 0.44596 | 0.0 | 84.95 Neigh | 0.0098116 | 0.0098116 | 0.0098116 | 0.0 | 1.87 Comm | 0.016553 | 0.016553 | 0.016553 | 0.0 | 3.15 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.12 Other | | 0.05191 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 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 : 60572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60572 -453.16879 -453.16879 -43.47912 -14.072379 -55.15832 -61.20666 -453.16879 0 60600 -453.16881 -453.16881 3.8778985 5.2440738 5.9909831 0.3986386 -453.16881 0 60700 -453.16881 -453.16881 -0.79398389 -0.16370262 0.24336425 -2.4616133 -453.16881 0 60800 -453.16881 -453.16881 -0.017900625 0.0011639527 -0.03130598 -0.023559847 -453.16881 0 60864 -453.16881 -453.16881 0.0071043493 -0.016400884 0.026501632 0.0112123 -453.16881 0 Loop time of 0.247667 on 1 procs for 292 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 = -453.16878869 -453.168809681 -453.168809681 Force two-norm initial, final = 0.0901869 4.75487e-05 Force max component initial, final = 0.0649718 2.81321e-05 Final line search alpha, max atom move = 1 2.81321e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19188 | 0.19188 | 0.19188 | 0.0 | 77.48 Neigh | 0.023107 | 0.023107 | 0.023107 | 0.0 | 9.33 Comm | 0.0088005 | 0.0088005 | 0.0088005 | 0.0 | 3.55 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.12 Other | | 0.02353 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 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 : 60864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60864 -453.16739 -453.16739 127.70331 101.54701 -22.521064 304.08399 -453.16739 0 60900 -453.1677 -453.1677 6.8893789 1.6593137 -2.5971488 21.605972 -453.1677 0 61000 -453.16772 -453.16772 2.1655451 5.8546632 8.8029768 -8.1610046 -453.16772 0 61100 -453.16773 -453.16773 3.4095594 2.5262581 1.8260102 5.87641 -453.16773 0 61200 -453.16773 -453.16773 0.16825901 -0.74646571 -1.4455439 2.6967867 -453.16773 0 61300 -453.16773 -453.16773 -5.1199271 -4.7888157 -4.4101676 -6.1607981 -453.16773 0 61400 -453.16774 -453.16774 0.41015673 0.3640201 -0.49810362 1.3645537 -453.16774 0 61500 -453.16774 -453.16774 0.050708385 0.05134561 0.048516005 0.05226354 -453.16774 0 61600 -453.16774 -453.16774 -0.026210336 -0.017351426 -0.013615304 -0.047664277 -453.16774 0 61700 -453.16774 -453.16774 -0.0039934372 -0.0069983477 -0.006524723 0.001542759 -453.16774 0 61800 -453.16774 -453.16774 -0.0010342878 -0.0099230919 6.4438936e-05 0.0067557897 -453.16774 0 61900 -453.16774 -453.16774 0.00042572215 0.007127164 -0.0013422034 -0.0045077942 -453.16774 0 62000 -453.16774 -453.16774 -1.438371e-05 -4.9248396e-06 -2.9626662e-06 -3.5263625e-05 -453.16774 0 62040 -453.16774 -453.16774 -2.7884998e-05 -0.00026250709 0.00016412213 1.4729967e-05 -453.16774 0 Loop time of 0.96466 on 1 procs for 1176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.167389791 -453.167738593 -453.167738593 Force two-norm initial, final = 0.344824 3.31012e-07 Force max component initial, final = 0.322782 2.78659e-07 Final line search alpha, max atom move = 1 2.78659e-07 Iterations, force evaluations = 1176 2369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74763 | 0.74763 | 0.74763 | 0.0 | 77.50 Neigh | 0.09339 | 0.09339 | 0.09339 | 0.0 | 9.68 Comm | 0.033535 | 0.033535 | 0.033535 | 0.0 | 3.48 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.11 Other | | 0.08882 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 232 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62040 -453.16604 -453.16604 76.827216 66.527286 -30.857169 194.81153 -453.16604 0 62100 -453.16632 -453.16632 20.651373 28.589332 33.561502 -0.1967159 -453.16632 0 62200 -453.16634 -453.16634 -8.1063871 -3.0185686 0.1941526 -21.494745 -453.16634 0 62300 -453.16635 -453.16635 -12.382107 -9.781259 -20.339869 -7.0251946 -453.16635 0 62400 -453.16635 -453.16635 -4.6665493 -4.9539205 -6.427412 -2.6183155 -453.16635 0 62500 -453.16635 -453.16635 4.1485888 6.2216617 2.0209758 4.2031289 -453.16635 0 62600 -453.16636 -453.16636 -3.3569929 -3.007249 -2.455847 -4.6078826 -453.16636 0 62700 -453.16636 -453.16636 3.3989483 4.5980354 1.3050391 4.2937703 -453.16636 0 62800 -453.16636 -453.16636 -0.057499595 0.16951429 -0.070245613 -0.27176746 -453.16636 0 62900 -453.16636 -453.16636 -0.25114342 -0.41493013 -0.15671722 -0.18178291 -453.16636 0 63000 -453.16636 -453.16636 -0.15612577 -0.16007955 -0.09939438 -0.20890339 -453.16636 0 63097 -453.16636 -453.16636 0.0024380822 0.00086355324 0.003332246 0.0031184474 -453.16636 0 Loop time of 0.918635 on 1 procs for 1057 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.166038094 -453.166362923 -453.166362923 Force two-norm initial, final = 0.223611 2.37953e-05 Force max component initial, final = 0.206797 9.28681e-06 Final line search alpha, max atom move = 1 9.28681e-06 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66866 | 0.66866 | 0.66866 | 0.0 | 72.79 Neigh | 0.13451 | 0.13451 | 0.13451 | 0.0 | 14.64 Comm | 0.033799 | 0.033799 | 0.033799 | 0.0 | 3.68 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.10 Other | | 0.08052 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 330 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63097 -453.16418 -453.16418 223.89153 166.18294 -2.1919084 507.68354 -453.16418 0 63100 -453.16426 -453.16426 16.201136 32.247695 28.272001 -11.916287 -453.16426 0 63200 -453.16473 -453.16473 -5.3472812 -5.3606955 -5.1435498 -5.5375983 -453.16473 0 63300 -453.16474 -453.16474 17.202598 10.616473 18.950344 22.040976 -453.16474 0 63400 -453.16475 -453.16475 -3.4951705 -4.5846164 -5.2878443 -0.61305086 -453.16475 0 63500 -453.16475 -453.16475 1.1933817 1.3696854 0.7784347 1.432025 -453.16475 0 63600 -453.16475 -453.16475 -0.045665501 0.0083417361 -0.093119243 -0.052218996 -453.16475 0 63696 -453.16475 -453.16475 -0.011778132 -0.018868863 -0.0061455151 -0.010320017 -453.16475 0 Loop time of 0.551374 on 1 procs for 599 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 = -453.164182477 -453.164747393 -453.164747393 Force two-norm initial, final = 0.570347 3.59551e-05 Force max component initial, final = 0.538929 2.00328e-05 Final line search alpha, max atom move = 1 2.00328e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37989 | 0.37989 | 0.37989 | 0.0 | 68.90 Neigh | 0.1041 | 0.1041 | 0.1041 | 0.0 | 18.88 Comm | 0.020879 | 0.020879 | 0.020879 | 0.0 | 3.79 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.09 Other | | 0.04587 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 260 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63696 -453.16225 -453.16225 172.45187 129.5283 -9.842144 397.66945 -453.16225 0 63700 -453.16231 -453.16231 -10.435814 -83.689081 -54.916366 107.298 -453.16231 0 63800 -453.16284 -453.16284 14.192101 14.350014 14.013317 14.212974 -453.16284 0 63900 -453.16287 -453.16287 -1.811769 -1.5250687 -1.1806701 -2.7295683 -453.16287 0 64000 -453.16287 -453.16287 0.52668114 0.42257759 0.78741902 0.37004681 -453.16287 0 64100 -453.16287 -453.16287 -1.7592382 -1.7557572 -1.4284587 -2.0934987 -453.16287 0 64200 -453.16287 -453.16287 -0.13359811 -0.16999115 -0.16681043 -0.063992749 -453.16287 0 64300 -453.16287 -453.16287 0.028277837 0.069157334 0.0068660222 0.0088101539 -453.16287 0 64400 -453.16287 -453.16287 -0.00010622679 -0.0089408848 0.0082271115 0.00039509297 -453.16287 0 64500 -453.16287 -453.16287 1.0741786e-05 6.6635225e-05 -9.5532599e-05 6.1122732e-05 -453.16287 0 64600 -453.16287 -453.16287 -1.0162795e-06 -8.715797e-07 -1.0031729e-06 -1.174086e-06 -453.16287 0 64700 -453.16287 -453.16287 -5.4659989e-09 3.3212756e-08 -1.1337929e-08 -3.8272824e-08 -453.16287 0 64762 -453.16287 -453.16287 -5.2405897e-09 -1.1286861e-08 -5.043737e-09 6.0882906e-10 -453.16287 0 Loop time of 0.866703 on 1 procs for 1066 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 = -453.162248514 -453.162872704 -453.162872704 Force two-norm initial, final = 0.446471 2.39882e-11 Force max component initial, final = 0.422178 1.19845e-11 Final line search alpha, max atom move = 1 1.19845e-11 Iterations, force evaluations = 1066 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67595 | 0.67595 | 0.67595 | 0.0 | 77.99 Neigh | 0.079031 | 0.079031 | 0.079031 | 0.0 | 9.12 Comm | 0.030045 | 0.030045 | 0.030045 | 0.0 | 3.47 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.11 Other | | 0.08055 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 192 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64762 -453.1603 -453.1603 160.98055 119.45509 -9.5413628 373.02793 -453.1603 0 64800 -453.16091 -453.16091 -18.556522 -11.314354 -11.478461 -32.876751 -453.16091 0 64900 -453.16101 -453.16101 7.5690477 6.4888354 7.233971 8.9843368 -453.16101 0 65000 -453.16102 -453.16102 0.93521983 1.5470066 2.0993191 -0.84066618 -453.16102 0 65100 -453.16102 -453.16102 -0.56818537 0.8963025 -1.0210383 -1.5798203 -453.16102 0 65200 -453.16102 -453.16102 -0.12799905 -0.24990793 -0.17388124 0.039792013 -453.16102 0 65300 -453.16102 -453.16102 0.20451908 0.23392561 -0.0039031101 0.38353473 -453.16102 0 65400 -453.16102 -453.16102 -0.048256632 -0.090999446 0.049720946 -0.1034914 -453.16102 0 65500 -453.16102 -453.16102 0.011031132 0.018113531 0.0053905823 0.0095892816 -453.16102 0 65600 -453.16102 -453.16102 0.00085425344 -0.0071079846 0.0055642146 0.0041065304 -453.16102 0 65700 -453.16102 -453.16102 0.0005543326 0.0032276524 -0.0017340832 0.00016942863 -453.16102 0 65800 -453.16102 -453.16102 4.110355e-05 2.2449011e-05 8.2790713e-05 1.8070926e-05 -453.16102 0 65900 -453.16102 -453.16102 -6.3256507e-06 -6.5692423e-06 -1.1624712e-05 -7.8299758e-07 -453.16102 0 66000 -453.16102 -453.16102 -3.2309922e-08 4.0785172e-08 -4.271497e-08 -9.4999968e-08 -453.16102 0 66100 -453.16102 -453.16102 1.9705788e-09 1.0791954e-08 3.5375511e-09 -8.4177687e-09 -453.16102 0 66200 -453.16102 -453.16102 -1.5086054e-09 -4.0934297e-09 -1.7089956e-09 1.2766092e-09 -453.16102 0 66224 -453.16102 -453.16102 9.2523477e-09 8.9291236e-09 -7.8603446e-09 2.6688264e-08 -453.16102 0 Loop time of 1.20203 on 1 procs for 1462 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 = -453.160297938 -453.161019422 -453.161019422 Force two-norm initial, final = 0.418041 3.12092e-11 Force max component initial, final = 0.396055 2.83312e-11 Final line search alpha, max atom move = 1 2.83312e-11 Iterations, force evaluations = 1462 2932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93441 | 0.93441 | 0.93441 | 0.0 | 77.74 Neigh | 0.11241 | 0.11241 | 0.11241 | 0.0 | 9.35 Comm | 0.041175 | 0.041175 | 0.041175 | 0.0 | 3.43 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 0.11 Other | | 0.1124 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 268 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66224 -453.15864 -453.15864 220.71059 155.33878 4.24805 502.54495 -453.15864 0 66300 -453.15942 -453.15942 -16.850044 -23.639783 -25.652634 -1.2577157 -453.15942 0 66400 -453.15946 -453.15946 -12.252657 -17.244466 -18.697945 -0.81556029 -453.15946 0 66500 -453.15947 -453.15947 -9.6157458 -16.978855 -19.220758 7.3523752 -453.15947 0 66600 -453.1595 -453.1595 -1.729736 -2.5056084 -2.7316338 0.048034363 -453.1595 0 66700 -453.1595 -453.1595 0.2861444 0.20198797 1.1717935 -0.51534833 -453.1595 0 66800 -453.1595 -453.1595 -0.11294337 -0.13344138 -0.1211079 -0.084280828 -453.1595 0 66900 -453.1595 -453.1595 0.026691727 0.031542951 0.024925715 0.023606514 -453.1595 0 67000 -453.1595 -453.1595 0.0012011928 -0.0013591875 0.0056397947 -0.00067702871 -453.1595 0 67100 -453.1595 -453.1595 0.00013205742 -0.00010695213 0.00080713437 -0.00030400997 -453.1595 0 67200 -453.1595 -453.1595 2.0674474e-05 1.3121884e-05 2.461937e-05 2.4282168e-05 -453.1595 0 67300 -453.1595 -453.1595 -1.3737373e-06 -1.211281e-06 -2.6039062e-06 -3.0602482e-07 -453.1595 0 67400 -453.1595 -453.1595 -2.6346974e-08 -8.3725535e-08 1.2047282e-07 -1.157882e-07 -453.1595 0 67500 -453.1595 -453.1595 -4.0894999e-08 -5.6979878e-08 -2.9391335e-08 -3.6313783e-08 -453.1595 0 67575 -453.1595 -453.1595 -4.0919412e-09 -5.4822462e-09 -3.922482e-09 -2.8710956e-09 -453.1595 0 Loop time of 1.21074 on 1 procs for 1351 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 = -453.158638257 -453.159499728 -453.159499728 Force two-norm initial, final = 0.56205 8.00106e-12 Force max component initial, final = 0.533625 5.82221e-12 Final line search alpha, max atom move = 1 5.82221e-12 Iterations, force evaluations = 1351 2702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88863 | 0.88863 | 0.88863 | 0.0 | 73.40 Neigh | 0.16789 | 0.16789 | 0.16789 | 0.0 | 13.87 Comm | 0.044078 | 0.044078 | 0.044078 | 0.0 | 3.64 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.11 Other | | 0.1086 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 417 Dangerous builds = 365 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67575 -453.15743 -453.15743 263.48486 176.50844 18.943888 595.00226 -453.15743 0 67600 -453.15795 -453.15795 58.45641 101.32161 148.169 -74.121385 -453.15795 0 67700 -453.15805 -453.15805 44.699984 46.402959 46.29182 41.405173 -453.15805 0 67800 -453.15807 -453.15807 3.8291677 1.6863073 0.45037146 9.3508244 -453.15807 0 67900 -453.15807 -453.15807 17.504771 12.795336 9.1398907 30.579087 -453.15807 0 68000 -453.15807 -453.15807 0.21135548 0.099858934 0.020319228 0.51388829 -453.15807 0 68100 -453.15807 -453.15807 -0.072383863 -0.069441072 -0.1188034 -0.028907112 -453.15807 0 68200 -453.15807 -453.15807 0.093466801 -0.0068337399 0.057247562 0.22998658 -453.15807 0 68300 -453.15807 -453.15807 -0.0021829128 -0.017393855 0.059186998 -0.048341882 -453.15807 0 68400 -453.15807 -453.15807 -0.0038471615 0.00021181297 0.002743657 -0.014496954 -453.15807 0 68500 -453.15807 -453.15807 -0.0024259497 -0.0052343596 -0.01262686 0.01058337 -453.15807 0 68600 -453.15807 -453.15807 0.0067950083 0.0048474846 0.0095523553 0.0059851848 -453.15807 0 68672 -453.15807 -453.15807 7.1377624e-05 0.0010423426 0.0013054429 -0.0021336526 -453.15807 0 Loop time of 0.956326 on 1 procs for 1097 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.157427744 -453.158073905 -453.158073905 Force two-norm initial, final = 0.663744 2.99848e-06 Force max component initial, final = 0.631864 2.26555e-06 Final line search alpha, max atom move = 1 2.26555e-06 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70443 | 0.70443 | 0.70443 | 0.0 | 73.66 Neigh | 0.13059 | 0.13059 | 0.13059 | 0.0 | 13.66 Comm | 0.035032 | 0.035032 | 0.035032 | 0.0 | 3.66 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.11 Other | | 0.08506 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 330 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68672 -453.15625 -453.15625 229.82636 157.53185 12.831533 519.11569 -453.15625 0 68700 -453.15732 -453.15732 93.110071 136.48771 -78.439796 221.2823 -453.15732 0 68800 -453.15827 -453.15827 84.607123 122.17528 259.84098 -128.19488 -453.15827 0 68900 -453.15847 -453.15847 -6.5608978 -14.60215 -24.007629 18.927086 -453.15847 0 69000 -453.15849 -453.15849 -6.5775971 -8.0505999 -7.9426333 -3.7395583 -453.15849 0 69100 -453.15849 -453.15849 0.69953456 0.98973292 1.1301445 -0.021273721 -453.15849 0 69200 -453.1585 -453.1585 2.2907804 -0.055351842 0.34180852 6.5858847 -453.1585 0 69300 -453.1585 -453.1585 -1.1413999 -0.47237609 -0.15004863 -2.8017751 -453.1585 0 69400 -453.1585 -453.1585 -0.10490707 -0.012984671 -0.069023517 -0.23271301 -453.1585 0 69500 -453.1585 -453.1585 -0.036796331 -0.047055732 -0.021591914 -0.041741346 -453.1585 0 69600 -453.1585 -453.1585 -0.059723699 -0.077604639 -0.027238861 -0.074327598 -453.1585 0 69700 -453.1585 -453.1585 -0.00078755262 -0.0021815183 0.00032073201 -0.00050187159 -453.1585 0 69728 -453.1585 -453.1585 -0.0025964178 -0.0026365269 -0.0025196889 -0.0026330376 -453.1585 0 Loop time of 0.943788 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.15625459 -453.158496913 -453.158496913 Force two-norm initial, final = 0.579348 4.80238e-06 Force max component initial, final = 0.551323 2.80149e-06 Final line search alpha, max atom move = 1 2.80149e-06 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66029 | 0.66029 | 0.66029 | 0.0 | 69.96 Neigh | 0.16707 | 0.16707 | 0.16707 | 0.0 | 17.70 Comm | 0.035754 | 0.035754 | 0.035754 | 0.0 | 3.79 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.10 Other | | 0.07948 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15515 ave 15515 max 15515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15515 Ave neighs/atom = 133.75 Neighbor list builds = 392 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69728 -453.15831 -453.15831 262.16244 178.76556 22.576105 585.14567 -453.15831 0 69800 -453.15885 -453.15885 -58.312018 -51.037421 -49.326946 -74.571686 -453.15885 0 69900 -453.15887 -453.15887 20.0754 45.285926 27.859331 -12.919058 -453.15887 0 70000 -453.15888 -453.15888 -2.5396779 -2.1407606 -2.3869229 -3.0913502 -453.15888 0 70100 -453.15888 -453.15888 0.0096933242 0.25054513 -0.11790086 -0.1035643 -453.15888 0 70200 -453.15888 -453.15888 0.038706376 -0.073249354 -0.0078704869 0.19723897 -453.15888 0 70300 -453.15888 -453.15888 0.10332774 0.17906711 0.042522289 0.088393821 -453.15888 0 70400 -453.15888 -453.15888 0.040111956 0.014551865 0.041830323 0.063953679 -453.15888 0 70500 -453.15888 -453.15888 0.0021983793 -0.0058415645 -0.012136064 0.024572767 -453.15888 0 70600 -453.15888 -453.15888 0.0062548625 0.0088408552 0.0027712588 0.0071524734 -453.15888 0 70700 -453.15888 -453.15888 0.0078118386 0.0076519332 0.006749036 0.0090345465 -453.15888 0 70777 -453.15888 -453.15888 -8.4581843e-05 -6.7092838e-05 1.2388862e-05 -0.00019904155 -453.15888 0 Loop time of 0.90362 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 = -453.158309672 -453.158880527 -453.158880527 Force two-norm initial, final = 0.654855 1.04697e-06 Force max component initial, final = 0.621611 2.26763e-07 Final line search alpha, max atom move = 1 2.26763e-07 Iterations, force evaluations = 1049 2173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68617 | 0.68617 | 0.68617 | 0.0 | 75.94 Neigh | 0.10239 | 0.10239 | 0.10239 | 0.0 | 11.33 Comm | 0.03188 | 0.03188 | 0.03188 | 0.0 | 3.53 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.11 Other | | 0.082 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15515 ave 15515 max 15515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15515 Ave neighs/atom = 133.75 Neighbor list builds = 262 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70777 -453.15853 -453.15853 -2.0153131 16.866268 -19.609727 -3.3024801 -453.15853 0 70800 -453.15895 -453.15895 23.408038 26.441494 26.443411 17.33921 -453.15895 0 70900 -453.15902 -453.15902 1.9184137 2.7250368 6.0409308 -3.0107265 -453.15902 0 71000 -453.15904 -453.15904 -2.985242 -3.8885984 -4.5740876 -0.49304003 -453.15904 0 71100 -453.15904 -453.15904 -1.2486913 -0.37149682 0.46106622 -3.8356434 -453.15904 0 71200 -453.15905 -453.15905 2.2998312 1.6749623 1.0190685 4.2054627 -453.15905 0 71300 -453.15906 -453.15906 -0.055818548 0.11470567 -0.31914871 0.036987397 -453.15906 0 71400 -453.15906 -453.15906 0.11032949 0.21224312 -0.19187214 0.31061747 -453.15906 0 71500 -453.15906 -453.15906 -0.086816349 0.11198086 -0.31353176 -0.058898147 -453.15906 0 71600 -453.15906 -453.15906 -0.044726813 -0.025310558 -0.085327668 -0.023542213 -453.15906 0 71700 -453.15906 -453.15906 -0.0078945396 -0.0049614555 -0.014302009 -0.0044201542 -453.15906 0 71800 -453.15906 -453.15906 -0.015235331 -0.012788112 -0.0041902164 -0.028727663 -453.15906 0 71900 -453.15906 -453.15906 -0.0010876678 -0.0054818702 0.0029606959 -0.00074182916 -453.15906 0 71986 -453.15906 -453.15906 -0.00070350594 1.8393984e-05 -0.0004932285 -0.0016356833 -453.15906 0 Loop time of 1.0074 on 1 procs for 1209 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 = -453.158527236 -453.15906142 -453.15906142 Force two-norm initial, final = 0.0877127 1.82892e-06 Force max component initial, final = 0.0214058 1.73768e-06 Final line search alpha, max atom move = 1 1.73768e-06 Iterations, force evaluations = 1209 2435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76321 | 0.76321 | 0.76321 | 0.0 | 75.76 Neigh | 0.11666 | 0.11666 | 0.11666 | 0.0 | 11.58 Comm | 0.03538 | 0.03538 | 0.03538 | 0.0 | 3.51 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.10 Other | | 0.09089 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15507 ave 15507 max 15507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15507 Ave neighs/atom = 133.681 Neighbor list builds = 294 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71986 -453.15877 -453.15877 124.43356 96.01403 -0.018790259 277.30545 -453.15877 0 72000 -453.15953 -453.15953 64.780271 144.95429 128.53831 -79.15179 -453.15953 0 72100 -453.16021 -453.16021 44.322757 29.942933 1.7084603 101.31688 -453.16021 0 72200 -453.16032 -453.16032 2.066241 19.132001 -10.759038 -2.1742393 -453.16032 0 72300 -453.16035 -453.16035 7.3019202 0.030342501 -2.4234512 24.298869 -453.16035 0 72400 -453.16036 -453.16036 -5.4352786 -6.8927115 -6.8815828 -2.5315415 -453.16036 0 72500 -453.16038 -453.16038 -5.9009531 -7.4483654 -7.6312709 -2.6232229 -453.16038 0 72600 -453.16041 -453.16041 4.2062799 5.3180892 7.4143257 -0.11357525 -453.16041 0 72700 -453.16041 -453.16041 2.485091 3.206824 -0.6176262 4.8660753 -453.16041 0 72800 -453.16041 -453.16041 -0.55139726 -1.2093406 -0.52046785 0.075616676 -453.16041 0 72900 -453.16041 -453.16041 0.63991515 0.57243633 0.57453893 0.77277017 -453.16041 0 73000 -453.16041 -453.16041 0.10138937 -0.062204178 0.017716779 0.34865552 -453.16041 0 73100 -453.16041 -453.16041 -0.0046815918 -0.0016720339 -0.0066121548 -0.0057605869 -453.16041 0 73200 -453.16041 -453.16041 -0.0081912159 -0.0085206612 -0.0089474585 -0.0071055282 -453.16041 0 73219 -453.16041 -453.16041 0.00030426227 2.3312188e-05 -0.00073781783 0.0016272925 -453.16041 0 Loop time of 1.14355 on 1 procs for 1233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.158765779 -453.160413601 -453.160413601 Force two-norm initial, final = 0.318829 2.59789e-06 Force max component initial, final = 0.294615 1.72857e-06 Final line search alpha, max atom move = 1 1.72857e-06 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76913 | 0.76913 | 0.76913 | 0.0 | 67.26 Neigh | 0.2366 | 0.2366 | 0.2366 | 0.0 | 20.69 Comm | 0.044565 | 0.044565 | 0.044565 | 0.0 | 3.90 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.09 Other | | 0.09196 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15495 ave 15495 max 15495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15495 Ave neighs/atom = 133.578 Neighbor list builds = 602 Dangerous builds = 456 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73219 -453.16029 -453.16029 133.40132 98.402601 3.8001238 298.00124 -453.16029 0 73300 -453.16073 -453.16073 -16.448582 -11.255329 -11.362165 -26.728253 -453.16073 0 73400 -453.16075 -453.16075 -2.6921607 6.0473553 3.4312972 -17.555135 -453.16075 0 73500 -453.16076 -453.16076 -2.1396302 -4.2691414 -4.2587717 2.1090224 -453.16076 0 73600 -453.16076 -453.16076 -4.2932508 -7.0771278 -7.5844568 1.7818322 -453.16076 0 73700 -453.16076 -453.16076 0.20040036 0.12695767 0.34287522 0.13136819 -453.16076 0 73800 -453.16076 -453.16076 0.010428519 0.0845485 -0.013390154 -0.039872788 -453.16076 0 73900 -453.16076 -453.16076 -0.0070715986 -0.11145525 0.065967862 0.024272596 -453.16076 0 73922 -453.16076 -453.16076 -0.017231667 -0.072180046 0.0043406232 0.016144423 -453.16076 0 Loop time of 0.633646 on 1 procs for 703 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 = -453.160292677 -453.160759347 -453.160759347 Force two-norm initial, final = 0.335238 0.00010902 Force max component initial, final = 0.316648 7.67042e-05 Final line search alpha, max atom move = 1 7.67042e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4464 | 0.4464 | 0.4464 | 0.0 | 70.45 Neigh | 0.10896 | 0.10896 | 0.10896 | 0.0 | 17.20 Comm | 0.023733 | 0.023733 | 0.023733 | 0.0 | 3.75 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.10 Other | | 0.05378 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 265 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73922 -453.16033 -453.16033 -74.881374 -72.684995 15.447247 -167.40637 -453.16033 0 74000 -453.16043 -453.16043 -8.3718167 -5.9734208 -5.5615956 -13.580434 -453.16043 0 74100 -453.16043 -453.16043 5.3666726 5.8183733 6.2973812 3.9842632 -453.16043 0 74200 -453.16043 -453.16043 0.050342384 -0.39989141 1.4167725 -0.86585395 -453.16043 0 74300 -453.16043 -453.16043 0.11947941 0.2500503 -0.28831786 0.39670579 -453.16043 0 74400 -453.16043 -453.16043 0.066613201 0.12078327 0.080154855 -0.0010985267 -453.16043 0 74474 -453.16043 -453.16043 0.05970417 0.074123862 0.067308484 0.037680163 -453.16043 0 Loop time of 0.425872 on 1 procs for 552 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 = -453.160331496 -453.160433128 -453.160433128 Force two-norm initial, final = 0.197962 0.000118405 Force max component initial, final = 0.177898 7.87701e-05 Final line search alpha, max atom move = 1 7.87701e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3411 | 0.3411 | 0.3411 | 0.0 | 80.09 Neigh | 0.030005 | 0.030005 | 0.030005 | 0.0 | 7.05 Comm | 0.01416 | 0.01416 | 0.01416 | 0.0 | 3.32 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.11 Other | | 0.04003 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15484 ave 15484 max 15484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15484 Ave neighs/atom = 133.483 Neighbor list builds = 81 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 : 74474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74474 -453.1596 -453.1596 14.579795 -19.102148 32.650425 30.191107 -453.1596 0 74500 -453.15964 -453.15964 9.3781391 16.957586 2.2227518 8.9540798 -453.15964 0 74600 -453.15964 -453.15964 0.99509985 -0.75041205 -1.2904499 5.0261615 -453.15964 0 74700 -453.15964 -453.15964 -1.0849121 0.18947656 -1.7603805 -1.6838324 -453.15964 0 74800 -453.15964 -453.15964 0.39326571 0.34663194 0.32900289 0.50416229 -453.15964 0 74844 -453.15964 -453.15964 -0.0089764733 -0.030253479 -0.0036793136 0.0070033731 -453.15964 0 Loop time of 0.320261 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.159598673 -453.159639503 -453.159639503 Force two-norm initial, final = 0.0581942 3.775e-05 Force max component initial, final = 0.0346959 3.21503e-05 Final line search alpha, max atom move = 1 3.21503e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25723 | 0.25723 | 0.25723 | 0.0 | 80.32 Neigh | 0.019314 | 0.019314 | 0.019314 | 0.0 | 6.03 Comm | 0.010851 | 0.010851 | 0.010851 | 0.0 | 3.39 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.12 Other | | 0.03241 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74844 -453.1581 -453.1581 79.406854 17.417989 46.863799 173.93877 -453.1581 0 74900 -453.15817 -453.15817 -12.905426 -14.574547 -14.559523 -9.5822089 -453.15817 0 75000 -453.15817 -453.15817 -0.070588382 -0.071367975 0.27458203 -0.4149792 -453.15817 0 75100 -453.15817 -453.15817 0.034592003 0.074195112 0.038327847 -0.0087469496 -453.15817 0 75186 -453.15817 -453.15817 -0.0012036486 -0.0017543439 0.0083589821 -0.010215584 -453.15817 0 Loop time of 0.279002 on 1 procs for 342 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 = -453.158097775 -453.15817409 -453.15817409 Force two-norm initial, final = 0.194393 2.81358e-05 Force max component initial, final = 0.184837 1.08553e-05 Final line search alpha, max atom move = 1 1.08553e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21161 | 0.21161 | 0.21161 | 0.0 | 75.84 Neigh | 0.031828 | 0.031828 | 0.031828 | 0.0 | 11.41 Comm | 0.0099928 | 0.0099928 | 0.0099928 | 0.0 | 3.58 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.11 Other | | 0.02522 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75186 -453.15628 -453.15628 -51.309211 -53.448924 18.940657 -119.41937 -453.15628 0 75200 -453.1563 -453.1563 -10.170818 -6.627605 -7.2421505 -16.642699 -453.1563 0 75300 -453.15631 -453.15631 0.3856154 -0.44103496 -0.48250783 2.080389 -453.15631 0 75400 -453.15631 -453.15631 -0.16071164 -0.15273606 -0.16989444 -0.15950442 -453.15631 0 75500 -453.15631 -453.15631 -0.11068521 0.15423781 -0.35687363 -0.12941982 -453.15631 0 75600 -453.15631 -453.15631 0.002158273 -0.007695886 -0.0037893654 0.01796007 -453.15631 0 75700 -453.15631 -453.15631 0.00010108775 0.00037868987 0.00086358424 -0.00093901086 -453.15631 0 75800 -453.15631 -453.15631 9.437245e-07 1.5909984e-05 -3.6180553e-05 2.3101742e-05 -453.15631 0 75900 -453.15631 -453.15631 1.5733156e-07 1.554478e-07 1.4744062e-07 1.6910627e-07 -453.15631 0 76000 -453.15631 -453.15631 1.5193759e-08 1.2723002e-08 4.0361729e-08 -7.5034543e-09 -453.15631 0 76100 -453.15631 -453.15631 1.9238417e-08 2.5178314e-08 3.4504995e-08 -1.9680576e-09 -453.15631 0 76109 -453.15631 -453.15631 -8.1163039e-09 -1.9894519e-08 7.322471e-09 -1.1776863e-08 -453.15631 0 Loop time of 0.676818 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.156275923 -453.156309 -453.156309 Force two-norm initial, final = 0.142167 2.97174e-11 Force max component initial, final = 0.126904 2.11423e-11 Final line search alpha, max atom move = 1 2.11423e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56899 | 0.56899 | 0.56899 | 0.0 | 84.07 Neigh | 0.018166 | 0.018166 | 0.018166 | 0.0 | 2.68 Comm | 0.021608 | 0.021608 | 0.021608 | 0.0 | 3.19 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.12 Other | | 0.06703 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 50 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 : 76109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76109 -453.15446 -453.15446 -49.157147 -51.721719 21.350701 -117.10042 -453.15446 0 76200 -453.15458 -453.15458 38.433858 99.431283 93.916417 -78.046126 -453.15458 0 76300 -453.15489 -453.15489 21.584458 33.400949 -1.5839947 32.93642 -453.15489 0 76400 -453.15506 -453.15506 2.6862985 3.9653273 4.4753882 -0.38181992 -453.15506 0 76500 -453.1551 -453.1551 -21.890161 -21.795107 -17.086413 -26.788961 -453.1551 0 76600 -453.15514 -453.15514 1.2468013 -1.0967851 -1.7980729 6.6352619 -453.15514 0 76700 -453.15514 -453.15514 -0.037539286 0.010991565 0.025915962 -0.14952539 -453.15514 0 76800 -453.15514 -453.15514 1.0230004 0.75796249 1.0383561 1.2726826 -453.15514 0 76900 -453.15514 -453.15514 -0.0084450514 -0.024238243 -0.0040174464 0.0029205355 -453.15514 0 76986 -453.15514 -453.15514 -0.046394734 -0.067536229 -0.03416733 -0.037480644 -453.15514 0 Loop time of 0.971451 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 = -453.154456178 -453.155142798 -453.155142798 Force two-norm initial, final = 0.139744 9.01122e-05 Force max component initial, final = 0.124438 7.17495e-05 Final line search alpha, max atom move = 1 7.17495e-05 Iterations, force evaluations = 877 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60448 | 0.60448 | 0.60448 | 0.0 | 62.22 Neigh | 0.25024 | 0.25024 | 0.25024 | 0.0 | 25.76 Comm | 0.040278 | 0.040278 | 0.040278 | 0.0 | 4.15 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.09 Other | | 0.07539 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15516 ave 15516 max 15516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15516 Ave neighs/atom = 133.759 Neighbor list builds = 586 Dangerous builds = 484 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76986 -453.15339 -453.15339 18.79286 -13.908957 38.284831 32.002707 -453.15339 0 77000 -453.15341 -453.15341 22.898014 41.871203 12.66412 14.15872 -453.15341 0 77100 -453.15342 -453.15342 -1.173972 -0.8417301 -0.8273454 -1.8528405 -453.15342 0 77200 -453.15342 -453.15342 1.4528723 3.9854189 -1.3936909 1.766889 -453.15342 0 77300 -453.15342 -453.15342 1.2571333 -0.058130783 1.0105289 2.8190019 -453.15342 0 77400 -453.15342 -453.15342 -1.4628693 -1.7768363 0.65154364 -3.2633152 -453.15342 0 77500 -453.15342 -453.15342 -0.15990113 -0.2320948 -0.12743441 -0.12017419 -453.15342 0 Loop time of 0.415153 on 1 procs for 514 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 = -453.153390181 -453.153418909 -453.153418909 Force two-norm initial, final = 0.0580509 0.000313188 Force max component initial, final = 0.0406772 0.000246604 Final line search alpha, max atom move = 1 0.000246604 Iterations, force evaluations = 514 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33518 | 0.33518 | 0.33518 | 0.0 | 80.74 Neigh | 0.025993 | 0.025993 | 0.025993 | 0.0 | 6.26 Comm | 0.013664 | 0.013664 | 0.013664 | 0.0 | 3.29 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.12 Other | | 0.03974 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 133.724 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 : 77500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77500 -453.15147 -453.15147 -47.829986 -47.381587 22.369195 -118.47757 -453.15147 0 77600 -453.15151 -453.15151 2.9139573 2.2630289 2.1514715 4.3273717 -453.15151 0 77700 -453.15151 -453.15151 -0.07842608 -0.021367171 0.046956659 -0.26086773 -453.15151 0 77800 -453.15151 -453.15151 0.20786751 -0.46812001 -0.25337138 1.3450939 -453.15151 0 77900 -453.15151 -453.15151 -0.010720485 -0.011583751 -0.007434694 -0.01314301 -453.15151 0 78000 -453.15151 -453.15151 0.012415396 0.01050558 0.010575071 0.016165536 -453.15151 0 78100 -453.15151 -453.15151 -0.0017604711 -0.001648728 -0.0021478326 -0.0014848528 -453.15151 0 78200 -453.15151 -453.15151 5.8537863e-07 3.3588317e-06 3.0279543e-06 -4.6306501e-06 -453.15151 0 78300 -453.15151 -453.15151 -1.5336523e-07 4.999725e-07 -5.7778792e-07 -3.8228027e-07 -453.15151 0 78307 -453.15151 -453.15151 1.529316e-08 -5.2301959e-08 -9.7877201e-09 1.0796916e-07 -453.15151 0 Loop time of 0.596828 on 1 procs for 807 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 = -453.151472634 -453.151512404 -453.151512404 Force two-norm initial, final = 0.139659 2.01946e-10 Force max component initial, final = 0.125882 1.1472e-10 Final line search alpha, max atom move = 1 1.1472e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49698 | 0.49698 | 0.49698 | 0.0 | 83.27 Neigh | 0.022306 | 0.022306 | 0.022306 | 0.0 | 3.74 Comm | 0.019276 | 0.019276 | 0.019276 | 0.0 | 3.23 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.12 Other | | 0.05742 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15522 ave 15522 max 15522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15522 Ave neighs/atom = 133.81 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78307 -453.14958 -453.14958 -38.921826 -41.627993 25.976943 -101.11443 -453.14958 0 78400 -453.15005 -453.15005 56.796557 39.376331 60.265682 70.747657 -453.15005 0 78500 -453.15028 -453.15028 -15.893039 -10.674885 -7.6492029 -29.35503 -453.15028 0 78600 -453.15032 -453.15032 -16.323659 -14.189203 -12.891936 -21.889837 -453.15032 0 78700 -453.15034 -453.15034 15.313498 11.750719 9.6190477 24.570727 -453.15034 0 78800 -453.15035 -453.15035 -1.6528214 -1.9743224 -2.7698865 -0.21425533 -453.15035 0 78900 -453.15035 -453.15035 -11.991326 -9.7992974 -9.0577631 -17.116917 -453.15035 0 79000 -453.15036 -453.15036 -3.6267607 -1.2196538 -5.3187459 -4.3418825 -453.15036 0 79100 -453.15036 -453.15036 -2.4462935 -2.0946287 2.9659862 -8.2102379 -453.15036 0 79200 -453.15036 -453.15036 -0.45452516 -1.101773 -0.74545901 0.48365651 -453.15036 0 79300 -453.15036 -453.15036 0.025809782 0.073479216 -0.033215399 0.037165529 -453.15036 0 79400 -453.15036 -453.15036 -0.062387037 -0.11005966 -0.019552131 -0.057549318 -453.15036 0 79500 -453.15036 -453.15036 0.00099303426 -0.0019484899 0.0031532471 0.0017743456 -453.15036 0 79540 -453.15036 -453.15036 -7.3929456e-05 0.00039932691 -0.00095327188 0.00033215661 -453.15036 0 Loop time of 1.26276 on 1 procs for 1233 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.149584147 -453.150358435 -453.150358435 Force two-norm initial, final = 0.12131 1.72497e-06 Force max component initial, final = 0.107432 1.01256e-06 Final line search alpha, max atom move = 1 1.01256e-06 Iterations, force evaluations = 1233 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86733 | 0.86733 | 0.86733 | 0.0 | 68.69 Neigh | 0.23937 | 0.23937 | 0.23937 | 0.0 | 18.96 Comm | 0.048522 | 0.048522 | 0.048522 | 0.0 | 3.84 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.10 Other | | 0.1061 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 584 Dangerous builds = 458 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79540 -453.14873 -453.14873 -12.590113 -26.571185 34.012735 -45.211891 -453.14873 0 79600 -453.14874 -453.14874 -0.53264927 -0.45104875 -0.28639405 -0.86050503 -453.14874 0 79700 -453.14874 -453.14874 -0.031207564 0.054967466 -0.99470301 0.84611285 -453.14874 0 79800 -453.14874 -453.14874 0.13945423 0.046574272 0.39280215 -0.021013739 -453.14874 0 79900 -453.14874 -453.14874 -0.0085959645 -0.028926708 0.0019408309 0.0011979838 -453.14874 0 79910 -453.14874 -453.14874 -0.018515985 0.0029104778 -0.013268275 -0.045190157 -453.14874 0 Loop time of 0.276565 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.148731307 -453.14874359 -453.14874359 Force two-norm initial, final = 0.0677302 5.45335e-05 Force max component initial, final = 0.048029 4.80066e-05 Final line search alpha, max atom move = 1 4.80066e-05 Iterations, force evaluations = 370 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23087 | 0.23087 | 0.23087 | 0.0 | 83.48 Neigh | 0.0096078 | 0.0096078 | 0.0096078 | 0.0 | 3.47 Comm | 0.0089331 | 0.0089331 | 0.0089331 | 0.0 | 3.23 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.11 Other | | 0.02679 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 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 : 79910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79910 -453.14695 -453.14695 -7.4472701 -21.192827 34.39122 -35.540203 -453.14695 0 80000 -453.14696 -453.14696 -0.32484848 0.5993954 -0.61552371 -0.95841712 -453.14696 0 80100 -453.14696 -453.14696 0.073629877 0.027648665 0.054181547 0.13905942 -453.14696 0 80166 -453.14696 -453.14696 0.069630842 0.13166516 0.10822752 -0.031000155 -453.14696 0 Loop time of 0.188833 on 1 procs for 256 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 = -453.146951745 -453.146961266 -453.146961266 Force two-norm initial, final = 0.058681 0.000191966 Force max component initial, final = 0.0377547 0.000139873 Final line search alpha, max atom move = 1 0.000139873 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15517 | 0.15517 | 0.15517 | 0.0 | 82.18 Neigh | 0.0092895 | 0.0092895 | 0.0092895 | 0.0 | 4.92 Comm | 0.0061865 | 0.0061865 | 0.0061865 | 0.0 | 3.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.11 Other | | 0.01794 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80166 -453.145 -453.145 -1.9969331 -16.261946 35.544826 -25.273679 -453.145 0 80200 -453.14501 -453.14501 0.14937366 0.2108207 0.23362441 0.0036758634 -453.14501 0 80300 -453.14501 -453.14501 -0.096551602 -0.041231469 -0.122856 -0.12556734 -453.14501 0 80400 -453.14501 -453.14501 -0.094448764 -0.043785224 -0.16035516 -0.079205906 -453.14501 0 80500 -453.14501 -453.14501 -0.049361596 -0.083872895 -0.061545084 -0.002666811 -453.14501 0 80504 -453.14501 -453.14501 -0.042118298 -0.0095262101 -0.040820497 -0.076008187 -453.14501 0 Loop time of 0.259003 on 1 procs for 338 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 = -453.144998045 -453.145006877 -453.145006877 Force two-norm initial, final = 0.0512162 0.000107827 Force max component initial, final = 0.0377597 8.07451e-05 Final line search alpha, max atom move = 1 8.07451e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21664 | 0.21664 | 0.21664 | 0.0 | 83.64 Neigh | 0.0081778 | 0.0081778 | 0.0081778 | 0.0 | 3.16 Comm | 0.0081899 | 0.0081899 | 0.0081899 | 0.0 | 3.16 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.12 Other | | 0.02563 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80504 -453.14287 -453.14287 3.4697631 -12.044205 36.955614 -14.50212 -453.14287 0 80600 -453.14288 -453.14288 0.052392118 -0.13614579 0.22902948 0.064292669 -453.14288 0 80700 -453.14288 -453.14288 0.062426809 0.071476803 0.066261721 0.049541903 -453.14288 0 80800 -453.14288 -453.14288 0.010732896 0.0093520598 0.012297717 0.01054891 -453.14288 0 80900 -453.14288 -453.14288 -0.00014703585 -2.585077e-05 -8.4652194e-05 -0.00033060459 -453.14288 0 81000 -453.14288 -453.14288 -2.2842154e-05 -4.8646705e-05 7.0382301e-06 -2.6917987e-05 -453.14288 0 81100 -453.14288 -453.14288 7.4201033e-07 6.2787096e-07 4.6413865e-07 1.1340214e-06 -453.14288 0 81190 -453.14288 -453.14288 1.3903561e-08 1.7912982e-08 -3.2383324e-08 5.6181025e-08 -453.14288 0 Loop time of 0.513289 on 1 procs for 686 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 = -453.142872033 -453.142880928 -453.142880928 Force two-norm initial, final = 0.0461215 8.35608e-11 Force max component initial, final = 0.0392585 5.96825e-11 Final line search alpha, max atom move = 1 5.96825e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44241 | 0.44241 | 0.44241 | 0.0 | 86.19 Neigh | 0.0021262 | 0.0021262 | 0.0021262 | 0.0 | 0.41 Comm | 0.015744 | 0.015744 | 0.015744 | 0.0 | 3.07 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.13 Other | | 0.05222 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 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 : 81190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81190 -453.14058 -453.14058 9.5325669 -8.0533153 39.202192 -2.5511756 -453.14058 0 81200 -453.14059 -453.14059 -4.6868387 -4.9598196 -3.0279056 -6.0727908 -453.14059 0 81300 -453.14059 -453.14059 -0.086201074 -0.037865231 -0.20222465 -0.018513343 -453.14059 0 81366 -453.14059 -453.14059 -0.00610011 -0.010000071 -0.0070676198 -0.0012326397 -453.14059 0 Loop time of 0.144046 on 1 procs for 176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.140578046 -453.140587506 -453.140587506 Force two-norm initial, final = 0.0448292 2.18063e-05 Force max component initial, final = 0.0416454 1.06236e-05 Final line search alpha, max atom move = 1 1.06236e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11927 | 0.11927 | 0.11927 | 0.0 | 82.80 Neigh | 0.00563 | 0.00563 | 0.00563 | 0.0 | 3.91 Comm | 0.0046234 | 0.0046234 | 0.0046234 | 0.0 | 3.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.14 Other | | 0.01429 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81366 -453.13812 -453.13812 16.450456 -4.4117107 42.372946 11.390133 -453.13812 0 81400 -453.13813 -453.13813 -1.0276513 -0.32832013 -1.0042666 -1.7503671 -453.13813 0 81500 -453.13813 -453.13813 -0.042185894 -0.11804669 -0.11874626 0.11023527 -453.13813 0 81600 -453.13813 -453.13813 -0.01128618 -0.019234259 0.0039305175 -0.018554798 -453.13813 0 81700 -453.13813 -453.13813 -0.0080277968 -0.0017783497 -0.0037948951 -0.018510145 -453.13813 0 81800 -453.13813 -453.13813 -0.0076544337 -0.0069828947 5.3838202e-05 -0.016034245 -453.13813 0 81900 -453.13813 -453.13813 -0.0046414377 -0.0058808372 -0.007008862 -0.0010346141 -453.13813 0 82000 -453.13813 -453.13813 -0.0078648288 -0.011787381 -0.0069884696 -0.0048186356 -453.13813 0 82100 -453.13813 -453.13813 -0.011165185 -0.012115128 -0.007877111 -0.013503315 -453.13813 0 82109 -453.13813 -453.13813 0.0028885213 0.00093025078 -0.0012341219 0.0089694351 -453.13813 0 Loop time of 0.580042 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 = -453.138123457 -453.138134439 -453.138134439 Force two-norm initial, final = 0.0490569 9.70146e-06 Force max component initial, final = 0.045014 9.52855e-06 Final line search alpha, max atom move = 1 9.52855e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49655 | 0.49655 | 0.49655 | 0.0 | 85.61 Neigh | 0.0037165 | 0.0037165 | 0.0037165 | 0.0 | 0.64 Comm | 0.018213 | 0.018213 | 0.018213 | 0.0 | 3.14 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.13 Other | | 0.06068 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 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 : 82109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82109 -453.13552 -453.13552 25.48242 -1.0399345 47.461055 30.026139 -453.13552 0 82200 -453.13554 -453.13554 -0.29964756 0.20492736 0.16367052 -1.2675406 -453.13554 0 82300 -453.13554 -453.13554 -0.032446485 -0.56432247 -0.76504548 1.2320285 -453.13554 0 82400 -453.13554 -453.13554 -1.0402969 -1.1297207 -0.8325362 -1.1586338 -453.13554 0 82500 -453.13554 -453.13554 -0.009074751 -0.0022547414 -0.022228187 -0.0027413251 -453.13554 0 82600 -453.13554 -453.13554 0.025045572 -0.048403025 0.11254978 0.010989963 -453.13554 0 82700 -453.13554 -453.13554 0.0038854309 0.00047785606 0.0078862188 0.0032922179 -453.13554 0 82800 -453.13554 -453.13554 9.0904755e-05 -0.00022186191 -6.8634065e-05 0.00056321024 -453.13554 0 82900 -453.13554 -453.13554 7.0924192e-07 2.726837e-06 1.0196312e-06 -1.6187424e-06 -453.13554 0 83000 -453.13554 -453.13554 -3.192923e-09 4.657638e-08 -2.0736815e-08 -3.5418334e-08 -453.13554 0 83085 -453.13554 -453.13554 3.2291559e-09 6.8052777e-09 -1.1743273e-08 1.4625463e-08 -453.13554 0 Loop time of 0.725117 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.135520977 -453.135541538 -453.135541538 Force two-norm initial, final = 0.0616781 2.15349e-11 Force max component initial, final = 0.0504198 1.5537e-11 Final line search alpha, max atom move = 1 1.5537e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61665 | 0.61665 | 0.61665 | 0.0 | 85.04 Neigh | 0.011669 | 0.011669 | 0.011669 | 0.0 | 1.61 Comm | 0.022873 | 0.022873 | 0.022873 | 0.0 | 3.15 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.12 Other | | 0.07285 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 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 : 83085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83085 -453.13281 -453.13281 32.036903 1.9806796 50.751682 43.378347 -453.13281 0 83100 -453.13283 -453.13283 -24.045239 -34.112792 -4.1724718 -33.850452 -453.13283 0 83200 -453.13283 -453.13283 -0.02034017 -0.74451567 0.15242095 0.53107421 -453.13283 0 83296 -453.13283 -453.13283 0.10730641 0.098268244 0.059691908 0.16395909 -453.13283 0 Loop time of 0.181955 on 1 procs for 211 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.132808821 -453.132832732 -453.132832732 Force two-norm initial, final = 0.0728604 0.000292727 Force max component initial, final = 0.0539168 0.000174182 Final line search alpha, max atom move = 1 0.000174182 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14215 | 0.14215 | 0.14215 | 0.0 | 78.13 Neigh | 0.01554 | 0.01554 | 0.01554 | 0.0 | 8.54 Comm | 0.0062413 | 0.0062413 | 0.0062413 | 0.0 | 3.43 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.11 Other | | 0.01778 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 38 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83296 -453.12999 -453.12999 31.752978 4.7943681 48.626984 41.837581 -453.12999 0 83300 -453.13 -453.13 12.790539 -19.073312 17.838495 39.606433 -453.13 0 83400 -453.13001 -453.13001 -0.020381625 -0.49827311 -0.17324291 0.61037114 -453.13001 0 83500 -453.13001 -453.13001 -0.13225348 -0.20292955 -0.072357397 -0.1214735 -453.13001 0 83600 -453.13001 -453.13001 -0.0087416332 -0.0049115018 -0.0048819865 -0.016431411 -453.13001 0 83700 -453.13001 -453.13001 -0.0030757476 -0.011317133 0.010407129 -0.0083172393 -453.13001 0 83785 -453.13001 -453.13001 0.0014832305 0.0014434787 0.00097966289 0.0020265499 -453.13001 0 Loop time of 0.365634 on 1 procs for 489 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 = -453.129994523 -453.130013674 -453.130013674 Force two-norm initial, final = 0.0703917 5.53825e-06 Force max component initial, final = 0.051661 2.15298e-06 Final line search alpha, max atom move = 1 2.15298e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.302 | 0.302 | 0.302 | 0.0 | 82.60 Neigh | 0.015733 | 0.015733 | 0.015733 | 0.0 | 4.30 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 3.25 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.11 Other | | 0.03553 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83785 -453.12707 -453.12707 33.608617 7.2670173 48.34965 45.209184 -453.12707 0 83800 -453.12709 -453.12709 0.79654865 -12.151829 16.690302 -2.1488276 -453.12709 0 83900 -453.12709 -453.12709 0.025443006 0.099223235 0.12672453 -0.14961874 -453.12709 0 84000 -453.12709 -453.12709 0.077146746 0.068882246 0.029405656 0.13315234 -453.12709 0 84100 -453.12709 -453.12709 -0.016165787 -0.035991301 -0.0010311982 -0.011474861 -453.12709 0 84200 -453.12709 -453.12709 -0.0001692639 0.00040609696 0.0016122068 -0.0025260955 -453.12709 0 84300 -453.12709 -453.12709 -2.6048919e-05 -4.6642661e-05 -6.9001983e-05 3.7497887e-05 -453.12709 0 84400 -453.12709 -453.12709 -8.5877501e-05 -8.2319083e-05 -8.9111146e-05 -8.6202273e-05 -453.12709 0 84500 -453.12709 -453.12709 -5.0831876e-08 -1.8509752e-06 -1.8920008e-06 3.5904803e-06 -453.12709 0 84600 -453.12709 -453.12709 3.4317264e-08 1.0362911e-07 -5.7408769e-08 5.6731447e-08 -453.12709 0 84634 -453.12709 -453.12709 7.0700325e-08 1.4010136e-08 1.76405e-07 2.168584e-08 -453.12709 0 Loop time of 0.63378 on 1 procs for 849 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 = -453.127072823 -453.127093615 -453.127093615 Force two-norm initial, final = 0.0728573 1.90347e-10 Force max component initial, final = 0.0513674 1.87416e-10 Final line search alpha, max atom move = 1 1.87416e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54051 | 0.54051 | 0.54051 | 0.0 | 85.28 Neigh | 0.0088179 | 0.0088179 | 0.0088179 | 0.0 | 1.39 Comm | 0.019681 | 0.019681 | 0.019681 | 0.0 | 3.11 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.13 Other | | 0.06376 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 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 : 84634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84634 -453.12406 -453.12406 36.048541 9.6341263 48.607227 49.904269 -453.12406 0 84700 -453.12409 -453.12409 -2.0533847 0.61018622 -3.7163384 -3.0540019 -453.12409 0 84800 -453.12409 -453.12409 0.054369182 -0.38047478 0.14211774 0.40146459 -453.12409 0 84900 -453.12409 -453.12409 -0.016510129 0.020329435 -0.017892938 -0.051966883 -453.12409 0 85000 -453.12409 -453.12409 0.0053143095 -0.027271207 -0.011745914 0.054960049 -453.12409 0 85055 -453.12409 -453.12409 -0.0081675225 -0.020460287 -0.014914838 0.010872558 -453.12409 0 Loop time of 0.317165 on 1 procs for 421 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 = -453.124063065 -453.124086601 -453.124086601 Force two-norm initial, final = 0.0768426 2.9333e-05 Force max component initial, final = 0.0530202 2.17388e-05 Final line search alpha, max atom move = 1 2.17388e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26064 | 0.26064 | 0.26064 | 0.0 | 82.18 Neigh | 0.015377 | 0.015377 | 0.015377 | 0.0 | 4.85 Comm | 0.010274 | 0.010274 | 0.010274 | 0.0 | 3.24 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.12 Other | | 0.03042 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 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 : 85055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85055 -453.12098 -453.12098 38.439635 11.775153 48.905011 54.638742 -453.12098 0 85100 -453.12101 -453.12101 11.984942 12.28348 13.148627 10.522719 -453.12101 0 85200 -453.12101 -453.12101 -3.2330785 -1.4486915 -3.976727 -4.2738172 -453.12101 0 85300 -453.12101 -453.12101 -0.010549645 -0.1117459 0.060863998 0.019232964 -453.12101 0 85400 -453.12101 -453.12101 -0.040940332 -0.048248567 -0.05804066 -0.01653177 -453.12101 0 85500 -453.12101 -453.12101 0.0099078035 0.018909204 0.013468427 -0.0026542207 -453.12101 0 85600 -453.12101 -453.12101 0.0039849235 0.0034170276 0.0090741103 -0.00053636736 -453.12101 0 85700 -453.12101 -453.12101 0.0031140031 0.0017160995 0.0059953887 0.0016305212 -453.12101 0 85800 -453.12101 -453.12101 -0.0012095843 0.0038937671 -0.0094302917 0.0019077716 -453.12101 0 85900 -453.12101 -453.12101 -0.00018035906 -0.00016812122 -0.0001796888 -0.00019326716 -453.12101 0 85973 -453.12101 -453.12101 3.3808365e-07 3.5024542e-06 -2.1081523e-06 -3.8005094e-07 -453.12101 0 Loop time of 0.717489 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.120982457 -453.121008438 -453.121008438 Force two-norm initial, final = 0.0810305 1.7922e-08 Force max component initial, final = 0.0580516 5.03858e-09 Final line search alpha, max atom move = 1 5.03858e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59981 | 0.59981 | 0.59981 | 0.0 | 83.60 Neigh | 0.022076 | 0.022076 | 0.022076 | 0.0 | 3.08 Comm | 0.022879 | 0.022879 | 0.022879 | 0.0 | 3.19 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.12 Other | | 0.0717 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 56 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 : 85973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85973 -453.11784 -453.11784 40.138194 13.765192 48.739858 57.909533 -453.11784 0 86000 -453.11787 -453.11787 -2.9343463 -2.5441534 -2.2832214 -3.9756642 -453.11787 0 86100 -453.11787 -453.11787 -3.4281667 -5.2968064 -2.8873085 -2.1003852 -453.11787 0 86200 -453.11787 -453.11787 -0.004782175 0.41964284 -0.089419059 -0.3445703 -453.11787 0 86300 -453.11787 -453.11787 -0.016299381 -0.0042355297 -0.034965121 -0.0096974934 -453.11787 0 86379 -453.11787 -453.11787 -0.0051286995 -0.00030203661 -0.017643628 0.0025595658 -453.11787 0 Loop time of 0.307556 on 1 procs for 406 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 = -453.117844605 -453.117873016 -453.117873016 Force two-norm initial, final = 0.0838691 2.47088e-05 Force max component initial, final = 0.0615283 1.87465e-05 Final line search alpha, max atom move = 1 1.87465e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24865 | 0.24865 | 0.24865 | 0.0 | 80.85 Neigh | 0.019545 | 0.019545 | 0.019545 | 0.0 | 6.35 Comm | 0.010205 | 0.010205 | 0.010205 | 0.0 | 3.32 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.11 Other | | 0.02872 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 86379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86379 -453.11467 -453.11467 42.88164 15.589736 49.409716 63.645467 -453.11467 0 86400 -453.11469 -453.11469 -8.5885705 -12.719042 -17.498541 4.4518714 -453.11469 0 86500 -453.1147 -453.1147 -0.71717154 4.67655 0.24769419 -7.0757588 -453.1147 0 86600 -453.1147 -453.1147 0.056648701 0.18518237 0.19689819 -0.21213445 -453.1147 0 86680 -453.1147 -453.1147 0.0066320741 0.0088643482 0.002467586 0.0085642881 -453.1147 0 Loop time of 0.233606 on 1 procs for 301 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 = -453.114665995 -453.114698807 -453.114698807 Force two-norm initial, final = 0.0892999 2.40367e-05 Force max component initial, final = 0.0676245 9.41906e-06 Final line search alpha, max atom move = 1 9.41906e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18877 | 0.18877 | 0.18877 | 0.0 | 80.81 Neigh | 0.014881 | 0.014881 | 0.014881 | 0.0 | 6.37 Comm | 0.0077143 | 0.0077143 | 0.0077143 | 0.0 | 3.30 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.12 Other | | 0.02191 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 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 : 86680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86680 -453.11146 -453.11146 42.502736 17.25508 47.732239 62.520889 -453.11146 0 86700 -453.11149 -453.11149 0.92158187 -0.98438873 -1.7501952 5.4993296 -453.11149 0 86800 -453.11149 -453.11149 -0.23889242 0.030928285 -0.32735066 -0.42025489 -453.11149 0 86900 -453.11149 -453.11149 0.062695636 0.025429992 0.10270752 0.059949394 -453.11149 0 87000 -453.11149 -453.11149 -0.028912163 0.0013868754 -0.047043672 -0.041079692 -453.11149 0 87017 -453.11149 -453.11149 0.0030004758 0.0063740167 0.0010226134 0.0016047974 -453.11149 0 Loop time of 0.265165 on 1 procs for 337 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 = -453.111463185 -453.11149351 -453.11149351 Force two-norm initial, final = 0.0876924 8.45079e-06 Force max component initial, final = 0.0664316 6.77306e-06 Final line search alpha, max atom move = 1 6.77306e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21437 | 0.21437 | 0.21437 | 0.0 | 80.84 Neigh | 0.016369 | 0.016369 | 0.016369 | 0.0 | 6.17 Comm | 0.0087798 | 0.0087798 | 0.0087798 | 0.0 | 3.31 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.11 Other | | 0.02528 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87017 -453.10824 -453.10824 44.531383 18.864165 47.937738 66.792245 -453.10824 0 87100 -453.10827 -453.10827 0.38260829 0.39347991 -1.1273652 1.8817102 -453.10827 0 87200 -453.10827 -453.10827 -0.063071976 0.040190645 0.10063132 -0.33003789 -453.10827 0 87300 -453.10827 -453.10827 -0.012247358 -0.086265807 0.016570372 0.03295336 -453.10827 0 87400 -453.10827 -453.10827 0.056920807 -0.013625397 0.093288838 0.091098982 -453.10827 0 87500 -453.10827 -453.10827 0.0070576275 -0.00019294985 -0.027857399 0.049223231 -453.10827 0 87600 -453.10827 -453.10827 -0.0038426061 -0.0052263241 0.0052791116 -0.011580606 -453.10827 0 87607 -453.10827 -453.10827 0.00066893499 0.0078098627 -0.0046814306 -0.0011216272 -453.10827 0 Loop time of 0.499413 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.108236081 -453.108270951 -453.108270951 Force two-norm initial, final = 0.0917187 1.63822e-05 Force max component initial, final = 0.0709722 8.29904e-06 Final line search alpha, max atom move = 1 8.29904e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40425 | 0.40425 | 0.40425 | 0.0 | 80.95 Neigh | 0.028306 | 0.028306 | 0.028306 | 0.0 | 5.67 Comm | 0.016647 | 0.016647 | 0.016647 | 0.0 | 3.33 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.12 Other | | 0.04948 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87607 -453.105 -453.105 34.965946 20.271121 39.22699 45.399727 -453.105 0 87700 -453.10502 -453.10502 -0.045935924 -0.43053142 -0.6305318 0.92325545 -453.10502 0 87800 -453.10502 -453.10502 0.35141094 0.71439399 0.24506731 0.09477152 -453.10502 0 87900 -453.10502 -453.10502 -0.083653266 0.026399527 -0.29723782 0.019878493 -453.10502 0 88000 -453.10502 -453.10502 0.0051450967 -0.019065073 0.003035746 0.031464617 -453.10502 0 88100 -453.10502 -453.10502 -0.00050648851 0.007988897 -0.029389588 0.019881226 -453.10502 0 88200 -453.10502 -453.10502 0.0012144112 0.006221477 -0.0030851887 0.00050694545 -453.10502 0 88300 -453.10502 -453.10502 -0.0012635349 -0.0013531222 -0.00067717752 -0.0017603049 -453.10502 0 88400 -453.10502 -453.10502 -8.864966e-06 -0.00018324454 7.6354405e-05 8.0295241e-05 -453.10502 0 88500 -453.10502 -453.10502 -4.4762119e-07 3.820396e-08 -2.4415662e-06 1.0604987e-06 -453.10502 0 88600 -453.10502 -453.10502 9.4868478e-09 1.2611604e-07 1.7050923e-08 -1.1470642e-07 -453.10502 0 88634 -453.10502 -453.10502 5.358502e-08 9.3734061e-08 6.7308887e-08 -2.8788608e-10 -453.10502 0 Loop time of 0.78062 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.105001488 -453.105024354 -453.105024354 Force two-norm initial, final = 0.0697622 1.28173e-10 Force max component initial, final = 0.0482423 9.96056e-11 Final line search alpha, max atom move = 1 9.96056e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66123 | 0.66123 | 0.66123 | 0.0 | 84.71 Neigh | 0.015743 | 0.015743 | 0.015743 | 0.0 | 2.02 Comm | 0.024531 | 0.024531 | 0.024531 | 0.0 | 3.14 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.12 Other | | 0.07803 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88634 -453.10172 -453.10172 26.58534 21.736486 31.471793 26.54774 -453.10172 0 88700 -453.10175 -453.10175 -9.823616 -14.011514 -8.5933099 -6.8660245 -453.10175 0 88800 -453.10175 -453.10175 -1.2247188 -1.8659859 -2.031112 0.22294145 -453.10175 0 88900 -453.10175 -453.10175 0.51706447 -0.27103166 0.31976849 1.5024566 -453.10175 0 89000 -453.10175 -453.10175 -0.041189008 0.1110536 0.11318468 -0.3478053 -453.10175 0 89100 -453.10175 -453.10175 -0.15377244 -0.097149162 -0.19565886 -0.16850931 -453.10175 0 89200 -453.10175 -453.10175 2.3510246e-05 0.00047093983 -0.00030900234 -9.1406751e-05 -453.10175 0 89300 -453.10175 -453.10175 -2.4728291e-06 -3.26855e-06 -1.1879087e-06 -2.9620287e-06 -453.10175 0 89400 -453.10175 -453.10175 -4.5101649e-08 1.4704461e-07 3.1672067e-07 -5.9907022e-07 -453.10175 0 89500 -453.10175 -453.10175 -3.8470655e-09 -3.7562063e-09 -3.5316985e-09 -4.2532918e-09 -453.10175 0 89545 -453.10175 -453.10175 5.9376216e-10 5.4198832e-10 -3.2317203e-10 1.5624702e-09 -453.10175 0 Loop time of 0.675716 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.101724149 -453.101747807 -453.101747807 Force two-norm initial, final = 0.0528114 2.57733e-12 Force max component initial, final = 0.033443 1.66033e-12 Final line search alpha, max atom move = 1 1.66033e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56989 | 0.56989 | 0.56989 | 0.0 | 84.34 Neigh | 0.016899 | 0.016899 | 0.016899 | 0.0 | 2.50 Comm | 0.021253 | 0.021253 | 0.021253 | 0.0 | 3.15 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.11 Other | | 0.06672 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 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 : 89545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89545 -453.09842 -453.09842 14.954991 23.355558 21.186079 0.32333759 -453.09842 0 89600 -453.09847 -453.09847 7.0644675 4.502423 0.54605959 16.14492 -453.09847 0 89700 -453.09866 -453.09866 -10.836461 -5.5425909 -4.631682 -22.335111 -453.09866 0 89800 -453.09867 -453.09867 -5.4536384 -1.180794 -1.3681071 -13.812014 -453.09867 0 89900 -453.09868 -453.09868 -1.734832 -0.42657012 -1.4370989 -3.340827 -453.09868 0 90000 -453.09868 -453.09868 -0.14620718 -0.39578962 -0.18402925 0.14119733 -453.09868 0 90100 -453.09868 -453.09868 -0.088091181 -0.029914597 -0.091111236 -0.14324771 -453.09868 0 90200 -453.09868 -453.09868 0.00050336534 -0.0029089427 -0.021483497 0.025902536 -453.09868 0 90300 -453.09868 -453.09868 -0.00025126794 -0.00025797346 -0.00022301322 -0.00027281715 -453.09868 0 90370 -453.09868 -453.09868 -5.0994819e-07 3.0903608e-05 1.0387695e-05 -4.2821148e-05 -453.09868 0 Loop time of 0.754083 on 1 procs for 825 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 = -453.098421636 -453.098683916 -453.098683916 Force two-norm initial, final = 0.0383092 5.73468e-08 Force max component initial, final = 0.0248189 4.55082e-08 Final line search alpha, max atom move = 1 4.55082e-08 Iterations, force evaluations = 825 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54511 | 0.54511 | 0.54511 | 0.0 | 72.29 Neigh | 0.1155 | 0.1155 | 0.1155 | 0.0 | 15.32 Comm | 0.027721 | 0.027721 | 0.027721 | 0.0 | 3.68 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.10 Other | | 0.06485 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 290 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90370 -453.0954 -453.0954 23.760453 26.036978 26.374192 18.87019 -453.0954 0 90400 -453.09542 -453.09542 -8.8432777 2.0614521 -9.0622957 -19.528989 -453.09542 0 90500 -453.09542 -453.09542 0.23481291 0.33906458 0.38614019 -0.020766027 -453.09542 0 90600 -453.09542 -453.09542 0.19420858 0.39446834 0.25692074 -0.068763339 -453.09542 0 90700 -453.09542 -453.09542 0.025512509 0.074784751 0.0069284874 -0.00517571 -453.09542 0 90800 -453.09542 -453.09542 -0.041323562 -0.035038971 -0.020736507 -0.068195208 -453.09542 0 90900 -453.09542 -453.09542 -0.015552917 -0.0058004376 -0.0081333688 -0.032724944 -453.09542 0 91000 -453.09542 -453.09542 -0.0088038364 -0.012145696 -0.014302159 3.6345451e-05 -453.09542 0 91100 -453.09542 -453.09542 -0.00063584585 0.0017495407 0.0079761105 -0.011633189 -453.09542 0 91200 -453.09542 -453.09542 0.0048468678 0.0045223536 0.0073688746 0.0026493753 -453.09542 0 91202 -453.09542 -453.09542 -0.0011148203 -0.0059662376 -0.0043258917 0.0069476685 -453.09542 0 Loop time of 0.633589 on 1 procs for 832 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 = -453.095401242 -453.09541661 -453.09541661 Force two-norm initial, final = 0.0474789 1.17072e-05 Force max component initial, final = 0.0280251 7.38263e-06 Final line search alpha, max atom move = 1 7.38263e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53334 | 0.53334 | 0.53334 | 0.0 | 84.18 Neigh | 0.016251 | 0.016251 | 0.016251 | 0.0 | 2.56 Comm | 0.02013 | 0.02013 | 0.02013 | 0.0 | 3.18 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.12 Other | | 0.06295 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91202 -453.09211 -453.09211 6.6595805 28.551417 11.693087 -20.265763 -453.09211 0 91300 -453.09228 -453.09228 -63.732352 -64.770867 -63.960956 -62.465233 -453.09228 0 91400 -453.09235 -453.09235 20.533339 18.184664 18.434761 24.980593 -453.09235 0 91500 -453.09236 -453.09236 1.0672184 2.5374363 2.3413778 -1.6771589 -453.09236 0 91600 -453.09237 -453.09237 -4.1650453 -2.6414702 -2.877383 -6.9762826 -453.09237 0 91700 -453.09238 -453.09238 -3.050292 -5.8483017 4.4924679 -7.7950422 -453.09238 0 91800 -453.09238 -453.09238 -0.53197006 -0.78850004 -0.68696993 -0.1204402 -453.09238 0 91900 -453.09238 -453.09238 1.0241563 0.1378037 0.23837503 2.6962902 -453.09238 0 92000 -453.09238 -453.09238 0.28315432 7.29814 -0.21157639 -6.2371006 -453.09238 0 92100 -453.09238 -453.09238 1.0286539 0.87625232 0.90692005 1.3027893 -453.09238 0 92200 -453.09239 -453.09239 -0.21056425 -0.65323451 -0.2377667 0.25930846 -453.09239 0 92300 -453.09239 -453.09239 -0.18964396 -0.020046116 0.25691127 -0.80579702 -453.09239 0 92400 -453.09239 -453.09239 0.017857911 0.014699664 0.017465624 0.021408445 -453.09239 0 92500 -453.09239 -453.09239 0.0024673104 -0.00099829958 0.0098646069 -0.0014643761 -453.09239 0 92600 -453.09239 -453.09239 1.7637902e-05 -6.1002725e-05 0.00018565733 -7.1740894e-05 -453.09239 0 92700 -453.09239 -453.09239 -1.1693241e-07 1.7539312e-07 -8.940107e-08 -4.3678928e-07 -453.09239 0 92800 -453.09239 -453.09239 1.842008e-08 4.6821828e-09 7.7361027e-09 4.2841954e-08 -453.09239 0 92900 -453.09239 -453.09239 2.7790594e-09 1.9069124e-09 6.1291258e-09 3.0114001e-10 -453.09239 0 92902 -453.09239 -453.09239 1.3801377e-08 1.5833203e-09 5.4886573e-09 3.4332153e-08 -453.09239 0 Loop time of 1.54207 on 1 procs for 1700 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 = -453.09210573 -453.092385627 -453.092385627 Force two-norm initial, final = 0.0431728 3.85124e-11 Force max component initial, final = 0.0303389 3.64853e-11 Final line search alpha, max atom move = 1 3.64853e-11 Iterations, force evaluations = 1700 3497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1325 | 1.1325 | 1.1325 | 0.0 | 73.44 Neigh | 0.21564 | 0.21564 | 0.21564 | 0.0 | 13.98 Comm | 0.056403 | 0.056403 | 0.056403 | 0.0 | 3.66 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.02 Modify | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.10 Other | | 0.1357 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 540 Dangerous builds = 417 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92902 -453.08912 -453.08912 22.705181 32.919862 22.125852 13.06983 -453.08912 0 93000 -453.08914 -453.08914 -0.51218541 -1.2188579 -1.0644757 0.7467774 -453.08914 0 93100 -453.08914 -453.08914 -1.654895 -1.6203443 -1.6337742 -1.7105665 -453.08914 0 93200 -453.08914 -453.08914 0.14894497 0.20654026 0.1358109 0.10448377 -453.08914 0 93300 -453.08914 -453.08914 0.0049068909 0.0038786891 0.044331486 -0.033489502 -453.08914 0 93400 -453.08914 -453.08914 -0.02159267 -0.023253335 -0.01225923 -0.029265446 -453.08914 0 93500 -453.08914 -453.08914 -0.0062009987 -0.00099812229 -0.018335074 0.00073020059 -453.08914 0 93600 -453.08914 -453.08914 -0.00039816519 0.00063151937 -0.00089016559 -0.00093584936 -453.08914 0 93700 -453.08914 -453.08914 6.4962828e-07 1.779212e-06 1.3119357e-07 3.8479212e-08 -453.08914 0 93800 -453.08914 -453.08914 -2.9231486e-08 3.1054651e-08 7.1753363e-09 -1.2592445e-07 -453.08914 0 93890 -453.08914 -453.08914 -1.0297343e-08 -3.743881e-09 -2.5387246e-08 -1.7609032e-09 -453.08914 0 Loop time of 0.788315 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.089117113 -453.089138966 -453.089138966 Force two-norm initial, final = 0.0486575 2.90649e-11 Force max component initial, final = 0.0349788 2.69756e-11 Final line search alpha, max atom move = 1 2.69756e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63695 | 0.63695 | 0.63695 | 0.0 | 80.80 Neigh | 0.048157 | 0.048157 | 0.048157 | 0.0 | 6.11 Comm | 0.02617 | 0.02617 | 0.02617 | 0.0 | 3.32 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.12 Other | | 0.07594 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 104 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93890 -453.08588 -453.08588 6.3093473 37.817273 7.459664 -26.348895 -453.08588 0 93900 -453.08589 -453.08589 3.5777239 8.527501 2.9304909 -0.7248201 -453.08589 0 94000 -453.08589 -453.08589 0.69516882 0.20873037 0.87984252 0.99693357 -453.08589 0 94100 -453.08589 -453.08589 -0.72200585 -0.6467932 -0.84206149 -0.67716287 -453.08589 0 94200 -453.08589 -453.08589 0.0061586683 0.024009497 0.013860321 -0.019393814 -453.08589 0 94264 -453.08589 -453.08589 0.0079323732 0.048749165 -0.011397545 -0.0135545 -453.08589 0 Loop time of 0.270161 on 1 procs for 374 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 = -453.085877235 -453.085892227 -453.085892227 Force two-norm initial, final = 0.0531933 5.91246e-05 Force max component initial, final = 0.0401832 5.17986e-05 Final line search alpha, max atom move = 1 5.17986e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22625 | 0.22625 | 0.22625 | 0.0 | 83.75 Neigh | 0.0091476 | 0.0091476 | 0.0091476 | 0.0 | 3.39 Comm | 0.0086269 | 0.0086269 | 0.0086269 | 0.0 | 3.19 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.11 Other | | 0.02576 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 94264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94264 -453.08265 -453.08265 4.9263105 44.950688 3.9125339 -34.084291 -453.08265 0 94300 -453.08266 -453.08266 1.5611115 -1.0211847 -0.3945891 6.0991084 -453.08266 0 94400 -453.08266 -453.08266 0.45824905 0.24789287 0.64875918 0.47809508 -453.08266 0 94500 -453.08266 -453.08266 -0.00061814045 -0.0064197261 -0.0025177271 0.0070830319 -453.08266 0 94535 -453.08266 -453.08266 0.028998612 0.019608156 0.030297271 0.03709041 -453.08266 0 Loop time of 0.232999 on 1 procs for 271 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 = -453.08264538 -453.082660265 -453.082660265 Force two-norm initial, final = 0.0630228 5.54438e-05 Force max component initial, final = 0.0477635 3.9412e-05 Final line search alpha, max atom move = 1 3.9412e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18443 | 0.18443 | 0.18443 | 0.0 | 79.16 Neigh | 0.018145 | 0.018145 | 0.018145 | 0.0 | 7.79 Comm | 0.0077677 | 0.0077677 | 0.0077677 | 0.0 | 3.33 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.12 Other | | 0.02231 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 50 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 : 94535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94535 -453.07946 -453.07946 9.8976245 54.744025 4.6736862 -29.724838 -453.07946 0 94600 -453.07948 -453.07948 2.5020942 2.8221826 1.9501804 2.7339196 -453.07948 0 94700 -453.07948 -453.07948 -0.93553743 0.069654518 -1.3315556 -1.5447112 -453.07948 0 94800 -453.07948 -453.07948 0.20983307 0.1926167 0.2953528 0.14152972 -453.07948 0 94872 -453.07948 -453.07948 0.040372199 0.033994223 0.054580296 0.032542079 -453.07948 0 Loop time of 0.272003 on 1 procs for 337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.079460177 -453.079476306 -453.079476306 Force two-norm initial, final = 0.0692245 9.66953e-05 Force max component initial, final = 0.0581703 5.7998e-05 Final line search alpha, max atom move = 1 5.7998e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22766 | 0.22766 | 0.22766 | 0.0 | 83.70 Neigh | 0.007813 | 0.007813 | 0.007813 | 0.0 | 2.87 Comm | 0.0086851 | 0.0086851 | 0.0086851 | 0.0 | 3.19 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.12 Other | | 0.02746 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 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 : 94872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94872 -453.07638 -453.07638 28.635288 68.467054 15.130966 2.3078435 -453.07638 0 94900 -453.0764 -453.0764 3.0946608 -2.0586371 -2.0840902 13.42671 -453.0764 0 95000 -453.0764 -453.0764 11.797606 13.994167 7.2814115 14.117241 -453.0764 0 95100 -453.0764 -453.0764 -0.41277216 0.016512912 -0.74863181 -0.50619759 -453.0764 0 95200 -453.0764 -453.0764 0.11440751 0.43661175 0.54054419 -0.6339334 -453.0764 0 95300 -453.0764 -453.0764 0.079722603 0.048044497 0.085497644 0.10562567 -453.0764 0 95307 -453.0764 -453.0764 -0.003593338 -0.0042373443 0.011868215 -0.018410885 -453.0764 0 Loop time of 0.342679 on 1 procs for 435 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 = -453.076375803 -453.076398515 -453.076398515 Force two-norm initial, final = 0.0771535 4.21497e-05 Force max component initial, final = 0.0727534 1.95638e-05 Final line search alpha, max atom move = 1 1.95638e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27399 | 0.27399 | 0.27399 | 0.0 | 79.95 Neigh | 0.024341 | 0.024341 | 0.024341 | 0.0 | 7.10 Comm | 0.011481 | 0.011481 | 0.011481 | 0.0 | 3.35 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.11 Other | | 0.03239 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 64 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 : 95307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95307 -453.07349 -453.07349 47.936887 87.173767 24.717874 31.91902 -453.07349 0 95400 -453.07352 -453.07352 -0.76732742 -1.225792 -0.94211806 -0.13407219 -453.07352 0 95500 -453.07352 -453.07352 -2.1881556 -1.9492599 0.5797926 -5.1949994 -453.07352 0 95600 -453.07352 -453.07352 -0.22508558 1.0818586 -0.50299098 -1.2541243 -453.07352 0 95700 -453.07352 -453.07352 -0.21962333 -0.10382916 -0.0219009 -0.53313994 -453.07352 0 95800 -453.07352 -453.07352 -0.028348256 -0.61771996 0.3349898 0.19768539 -453.07352 0 95900 -453.07352 -453.07352 0.019816616 0.0049483533 0.031501825 0.022999668 -453.07352 0 96000 -453.07352 -453.07352 0.011998992 0.031380602 -0.0071979945 0.011814369 -453.07352 0 96006 -453.07352 -453.07352 0.016090739 0.0062993289 0.020577307 0.021395583 -453.07352 0 Loop time of 0.53214 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.073491986 -453.073519319 -453.073519319 Force two-norm initial, final = 0.10412 3.51462e-05 Force max component initial, final = 0.0926334 2.27361e-05 Final line search alpha, max atom move = 1 2.27361e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43739 | 0.43739 | 0.43739 | 0.0 | 82.20 Neigh | 0.02592 | 0.02592 | 0.02592 | 0.0 | 4.87 Comm | 0.01733 | 0.01733 | 0.01733 | 0.0 | 3.26 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.12 Other | | 0.05073 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 96006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96006 -453.07089 -453.07089 62.110133 112.05648 28.801 45.472921 -453.07089 0 96100 -453.07092 -453.07092 -5.2114469 -6.0996451 -4.7539292 -4.7807664 -453.07092 0 96200 -453.07092 -453.07092 -3.154739 -1.479536 -3.5690932 -4.4155878 -453.07092 0 96300 -453.07092 -453.07092 -0.38185298 -0.45569667 -0.41969962 -0.27016265 -453.07092 0 96400 -453.07092 -453.07092 0.014934148 0.0066333218 0.016514589 0.021654532 -453.07092 0 96500 -453.07092 -453.07092 0.0022188812 0.0096561541 -0.002873959 -0.00012555171 -453.07092 0 96600 -453.07092 -453.07092 0.00034840536 0.00023228258 0.0006819975 0.000130936 -453.07092 0 96700 -453.07092 -453.07092 6.2072067e-05 -2.3720531e-05 0.0003019183 -9.1981568e-05 -453.07092 0 96732 -453.07092 -453.07092 -3.309057e-08 1.8388931e-08 -5.8329816e-08 -5.9330824e-08 -453.07092 0 Loop time of 0.541812 on 1 procs for 726 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 = -453.070891035 -453.070918654 -453.070918654 Force two-norm initial, final = 0.133716 5.00102e-09 Force max component initial, final = 0.119078 1.15847e-09 Final line search alpha, max atom move = 1 1.15847e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45706 | 0.45706 | 0.45706 | 0.0 | 84.36 Neigh | 0.013709 | 0.013709 | 0.013709 | 0.0 | 2.53 Comm | 0.01712 | 0.01712 | 0.01712 | 0.0 | 3.16 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.12 Other | | 0.05317 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 96732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96732 -453.06869 -453.06869 91.587084 145.67956 42.520693 86.561001 -453.06869 0 96800 -453.06874 -453.06874 1.8134209 5.9484409 0.9760855 -1.4842637 -453.06874 0 96900 -453.06874 -453.06874 -0.86317137 -0.14253069 -0.16139678 -2.2855866 -453.06874 0 97000 -453.06874 -453.06874 -0.092042759 -0.15656991 -0.046564191 -0.072994174 -453.06874 0 97100 -453.06874 -453.06874 0.0005200844 -0.00072201947 0.0020818326 0.00020044005 -453.06874 0 97200 -453.06874 -453.06874 -3.4257309e-05 -2.8369162e-05 -1.8054399e-05 -5.6348366e-05 -453.06874 0 97226 -453.06874 -453.06874 1.9948785e-05 0.00030431535 -0.00012688991 -0.00011757908 -453.06874 0 Loop time of 0.399204 on 1 procs for 494 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 = -453.068691909 -453.068744326 -453.068744326 Force two-norm initial, final = 0.187275 4.09759e-07 Force max component initial, final = 0.154813 3.23382e-07 Final line search alpha, max atom move = 1 3.23382e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32018 | 0.32018 | 0.32018 | 0.0 | 80.21 Neigh | 0.026633 | 0.026633 | 0.026633 | 0.0 | 6.67 Comm | 0.013587 | 0.013587 | 0.013587 | 0.0 | 3.40 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.12 Other | | 0.03826 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 72 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 : 97226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97226 -453.06711 -453.06711 104.82225 190.46977 40.798177 83.198799 -453.06711 0 97300 -453.06717 -453.06717 -1.9109881 -2.628043 -4.9424042 1.8374828 -453.06717 0 97400 -453.06717 -453.06717 3.5283119 1.564242 1.1724339 7.8482598 -453.06717 0 97500 -453.06717 -453.06717 -0.069050754 -0.019586906 -0.019248709 -0.16831665 -453.06717 0 97589 -453.06717 -453.06717 0.016211078 -0.011973797 0.021361769 0.039245262 -453.06717 0 Loop time of 0.306178 on 1 procs for 363 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 = -453.067109821 -453.067168382 -453.067168382 Force two-norm initial, final = 0.226655 7.56225e-05 Force max component initial, final = 0.202422 4.17102e-05 Final line search alpha, max atom move = 1 4.17102e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24164 | 0.24164 | 0.24164 | 0.0 | 78.92 Neigh | 0.024576 | 0.024576 | 0.024576 | 0.0 | 8.03 Comm | 0.01048 | 0.01048 | 0.01048 | 0.0 | 3.42 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.11 Other | | 0.0291 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 64 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 : 97589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97589 -453.06633 -453.06633 129.33157 250.01982 44.027213 93.947667 -453.06633 0 97600 -453.06639 -453.06639 5.4635744 5.3771853 7.3720769 3.6414611 -453.06639 0 97700 -453.06641 -453.06641 1.1445344 0.42193936 1.8262522 1.1854116 -453.06641 0 97800 -453.06641 -453.06641 -0.30864081 -0.35105135 -0.7961013 0.22123022 -453.06641 0 97900 -453.06641 -453.06641 -0.034072231 -0.1688895 0.050133572 0.016539235 -453.06641 0 98000 -453.06641 -453.06641 -0.00051071462 0.00036712682 -0.0012198411 -0.00067942959 -453.06641 0 98100 -453.06641 -453.06641 5.3589202e-06 7.6554689e-06 1.938651e-06 6.4826407e-06 -453.06641 0 98115 -453.06641 -453.06641 -3.7904698e-07 -7.9834009e-07 -1.1698807e-06 8.3107979e-07 -453.06641 0 Loop time of 0.404393 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.066327535 -453.06641381 -453.06641381 Force two-norm initial, final = 0.28929 1.7648e-09 Force max component initial, final = 0.265724 1.24359e-09 Final line search alpha, max atom move = 1 1.24359e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32012 | 0.32012 | 0.32012 | 0.0 | 79.16 Neigh | 0.033286 | 0.033286 | 0.033286 | 0.0 | 8.23 Comm | 0.013663 | 0.013663 | 0.013663 | 0.0 | 3.38 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.12 Other | | 0.0367 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 84 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 : 98115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98115 -453.06668 -453.06668 164.4269 331.0774 49.847834 112.35546 -453.06668 0 98200 -453.06681 -453.06681 -0.20150239 -2.3487488 -1.9507312 3.6949729 -453.06681 0 98300 -453.06682 -453.06682 -1.6148414 -2.0195021 -1.2545576 -1.5704645 -453.06682 0 98400 -453.06682 -453.06682 -0.02024678 -0.08899471 0.34531941 -0.31706504 -453.06682 0 98500 -453.06682 -453.06682 0.0062817235 0.0073539073 0.0016744193 0.0098168439 -453.06682 0 98548 -453.06682 -453.06682 0.00016108484 0.00089782147 0.0001621756 -0.00057674253 -453.06682 0 Loop time of 0.372085 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 = -453.066679892 -453.066819018 -453.066819018 Force two-norm initial, final = 0.377094 3.54935e-06 Force max component initial, final = 0.351899 9.5413e-07 Final line search alpha, max atom move = 1 9.5413e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28562 | 0.28562 | 0.28562 | 0.0 | 76.76 Neigh | 0.038692 | 0.038692 | 0.038692 | 0.0 | 10.40 Comm | 0.012958 | 0.012958 | 0.012958 | 0.0 | 3.48 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.11 Other | | 0.03433 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98548 -453.06838 -453.06838 84.735063 156.84729 31.905963 65.451933 -453.06838 0 98600 -453.06844 -453.06844 0.86792649 -0.81085061 -1.1125724 4.5272024 -453.06844 0 98700 -453.06844 -453.06844 0.6618412 0.87649281 0.97853816 0.13049264 -453.06844 0 98800 -453.06844 -453.06844 -3.0726972 -2.7761391 -3.23093 -3.2110225 -453.06844 0 98900 -453.06844 -453.06844 0.011651815 -0.086521349 -0.038983437 0.16046023 -453.06844 0 99000 -453.06844 -453.06844 0.00087964098 0.0012959844 0.017081318 -0.01573838 -453.06844 0 99080 -453.06844 -453.06844 -0.024697288 -0.030390438 -0.020266681 -0.023434746 -453.06844 0 Loop time of 0.4143 on 1 procs for 532 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 = -453.068381873 -453.068442257 -453.068442257 Force two-norm initial, final = 0.185769 4.65089e-05 Force max component initial, final = 0.166728 3.23027e-05 Final line search alpha, max atom move = 1 3.23027e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33649 | 0.33649 | 0.33649 | 0.0 | 81.22 Neigh | 0.023837 | 0.023837 | 0.023837 | 0.0 | 5.75 Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 3.30 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.11 Other | | 0.03978 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99080 -453.07018 -453.07018 34.002711 46.028738 21.016949 34.962448 -453.07018 0 99100 -453.07022 -453.07022 2.7015084 -12.614681 -5.6610357 26.380242 -453.07022 0 99200 -453.07023 -453.07023 1.1223326 3.2046144 2.8630498 -2.7006664 -453.07023 0 99300 -453.07023 -453.07023 -0.10669467 0.69696562 0.57122631 -1.5882759 -453.07023 0 99400 -453.07023 -453.07023 -0.82605021 -1.9178234 -0.27979598 -0.28053127 -453.07023 0 99500 -453.07023 -453.07023 -0.06698926 0.0010051839 -0.046146947 -0.15582602 -453.07023 0 99600 -453.07023 -453.07023 0.0078132214 0.015681022 -0.00031543952 0.008074082 -453.07023 0 99700 -453.07023 -453.07023 -0.00075457053 8.5914038e-05 -0.0011440944 -0.0012055312 -453.07023 0 99800 -453.07023 -453.07023 -1.5773332e-07 2.4139215e-07 7.9671262e-06 -8.6817184e-06 -453.07023 0 99881 -453.07023 -453.07023 8.2586265e-09 3.0975663e-08 1.1699301e-08 -1.7899084e-08 -453.07023 0 Loop time of 0.609895 on 1 procs for 801 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 = -453.070181497 -453.070227666 -453.070227666 Force two-norm initial, final = 0.0711224 5.2389e-11 Force max component initial, final = 0.0489307 3.29289e-11 Final line search alpha, max atom move = 1 3.29289e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51204 | 0.51204 | 0.51204 | 0.0 | 83.96 Neigh | 0.017047 | 0.017047 | 0.017047 | 0.0 | 2.80 Comm | 0.019365 | 0.019365 | 0.019365 | 0.0 | 3.18 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.11 Other | | 0.06059 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 99881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99881 -453.07143 -453.07143 -89.562426 -227.13513 -5.283615 -36.268537 -453.07143 0 99900 -453.07147 -453.07147 -23.119938 -4.7579987 3.027202 -67.629018 -453.07147 0 100000 -453.07147 -453.07147 -2.2469175 -2.2310677 -1.8252292 -2.6844557 -453.07147 0 100100 -453.07147 -453.07147 0.036063267 -0.30921902 -0.28181736 0.69922618 -453.07147 0 100200 -453.07147 -453.07147 0.17931018 0.99005056 -0.085821075 -0.36629894 -453.07147 0 100300 -453.07147 -453.07147 0.013240685 0.009491376 0.016255411 0.013975267 -453.07147 0 100359 -453.07147 -453.07147 0.00039907033 -0.0025689785 0.0011783727 0.0025878168 -453.07147 0 Loop time of 0.372961 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.07142888 -453.071474631 -453.071474631 Force two-norm initial, final = 0.245662 6.01014e-06 Force max component initial, final = 0.241458 2.75082e-06 Final line search alpha, max atom move = 1 2.75082e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30852 | 0.30852 | 0.30852 | 0.0 | 82.72 Neigh | 0.015204 | 0.015204 | 0.015204 | 0.0 | 4.08 Comm | 0.012059 | 0.012059 | 0.012059 | 0.0 | 3.23 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.11 Other | | 0.03666 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 100359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100359 -453.0721 -453.0721 4.5078904 -13.29923 11.62149 15.201411 -453.0721 0 100400 -453.0721 -453.0721 -0.015052439 0.022160489 0.59827184 -0.66558964 -453.0721 0 100500 -453.0721 -453.0721 -0.0022216105 0.0027481978 0.004848893 -0.014261922 -453.0721 0 100508 -453.0721 -453.0721 -0.002875537 -0.0061177543 -0.0060786821 0.0035698255 -453.0721 0 Loop time of 0.133392 on 1 procs for 149 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.072097244 -453.072099579 -453.072099579 Force two-norm initial, final = 0.0253903 1.67091e-05 Force max component initial, final = 0.0161594 6.5034e-06 Final line search alpha, max atom move = 1 6.5034e-06 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11031 | 0.11031 | 0.11031 | 0.0 | 82.70 Neigh | 0.0044448 | 0.0044448 | 0.0044448 | 0.0 | 3.33 Comm | 0.0042925 | 0.0042925 | 0.0042925 | 0.0 | 3.22 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.03 Modify | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.12 Other | | 0.01415 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 100508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100508 -453.07262 -453.07262 10.234043 2.9746986 11.039773 16.687657 -453.07262 0 100600 -453.07262 -453.07262 -0.15945733 -0.23108347 -0.035443811 -0.2118447 -453.07262 0 100700 -453.07262 -453.07262 0.077263505 0.13709732 0.0761121 0.018581088 -453.07262 0 100800 -453.07262 -453.07262 -0.046043127 -0.084581693 -0.069930613 0.016382926 -453.07262 0 100900 -453.07262 -453.07262 -0.023607694 -0.0069453573 -0.036916255 -0.026961468 -453.07262 0 100961 -453.07262 -453.07262 0.050805255 0.015830107 0.10581718 0.030768475 -453.07262 0 Loop time of 0.338647 on 1 procs for 453 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 = -453.072617621 -453.072620169 -453.072620169 Force two-norm initial, final = 0.0223157 0.000118905 Force max component initial, final = 0.0177393 0.000112486 Final line search alpha, max atom move = 1 0.000112486 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28992 | 0.28992 | 0.28992 | 0.0 | 85.61 Neigh | 0.0034368 | 0.0034368 | 0.0034368 | 0.0 | 1.01 Comm | 0.010441 | 0.010441 | 0.010441 | 0.0 | 3.08 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.12 Other | | 0.03435 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 100961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100961 -453.07302 -453.07302 8.4898813 2.4287153 9.1106809 13.930248 -453.07302 0 101000 -453.07302 -453.07302 -6.3980373 -6.6565094 -7.5406637 -4.9969388 -453.07302 0 101100 -453.07929 -453.07929 -363.42911 -449.55245 -453.86748 -186.86741 -453.07929 0 101200 -453.08321 -453.08321 -67.878618 -69.525989 -83.81448 -50.295384 -453.08321 0 101300 -453.08345 -453.08345 13.747047 11.278114 12.017417 17.945608 -453.08345 0 101400 -453.0835 -453.0835 -10.095985 -9.330886 -8.0399503 -12.917118 -453.0835 0 101500 -453.08352 -453.08352 16.376648 13.905991 15.049107 20.174846 -453.08352 0 101600 -453.08353 -453.08353 0.83088181 1.0066254 0.75360296 0.73241708 -453.08353 0 101700 -453.08354 -453.08354 4.3821055 6.8446777 6.4558119 -0.15417305 -453.08354 0 101800 -453.08355 -453.08355 9.5253266 6.0280721 6.6036236 15.944284 -453.08355 0 101900 -453.08355 -453.08355 -0.014491401 -0.21230584 0.026012629 0.14281901 -453.08355 0 102000 -453.08355 -453.08355 -0.12120045 -0.15821591 -0.085051197 -0.12033425 -453.08355 0 102100 -453.08355 -453.08355 0.0003955557 -0.00065629785 0.00055921863 0.0012837463 -453.08355 0 102186 -453.08355 -453.08355 2.4918451e-05 -4.526653e-05 -2.3301082e-05 0.00014332296 -453.08355 0 Loop time of 1.24504 on 1 procs for 1225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.073018132 -453.08354673 -453.08354673 Force two-norm initial, final = 0.0186654 1.80255e-07 Force max component initial, final = 0.0148082 1.52522e-07 Final line search alpha, max atom move = 1 1.52522e-07 Iterations, force evaluations = 1225 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81676 | 0.81676 | 0.81676 | 0.0 | 65.60 Neigh | 0.27784 | 0.27784 | 0.27784 | 0.0 | 22.32 Comm | 0.049871 | 0.049871 | 0.049871 | 0.0 | 4.01 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.09 Other | | 0.09918 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 715 Dangerous builds = 559 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102186 -453.08401 -453.08401 -29.00033 0.32968566 -20.10764 -67.223035 -453.08401 0 102200 -453.08402 -453.08402 12.121791 12.424879 6.8381029 17.102392 -453.08402 0 102300 -453.08402 -453.08402 -0.13357172 -0.8186554 2.0004022 -1.5824619 -453.08402 0 102400 -453.08402 -453.08402 -0.028510419 -0.047240331 -0.00024256845 -0.038048357 -453.08402 0 102500 -453.08402 -453.08402 -0.21517189 -0.46785876 -0.071524519 -0.1061324 -453.08402 0 102600 -453.08402 -453.08402 0.11216556 0.10883497 0.13093722 0.096724493 -453.08402 0 102700 -453.08402 -453.08402 0.0061354979 0.006384766 0.011022348 0.00099937914 -453.08402 0 102800 -453.08402 -453.08402 0.00096544318 0.0008302653 0.00060003404 0.0014660302 -453.08402 0 102900 -453.08402 -453.08402 1.1578954e-06 8.9088227e-05 -8.0649601e-05 -4.9649398e-06 -453.08402 0 102963 -453.08402 -453.08402 5.6182244e-06 5.4272117e-06 5.5415374e-06 5.8859242e-06 -453.08402 0 Loop time of 0.573508 on 1 procs for 777 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 = -453.084008252 -453.084024359 -453.084024359 Force two-norm initial, final = 0.0764645 1.03894e-08 Force max component initial, final = 0.071403 6.25201e-09 Final line search alpha, max atom move = 1 6.25201e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48125 | 0.48125 | 0.48125 | 0.0 | 83.91 Neigh | 0.016642 | 0.016642 | 0.016642 | 0.0 | 2.90 Comm | 0.018102 | 0.018102 | 0.018102 | 0.0 | 3.16 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.12 Other | | 0.0567 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 46 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 : 102963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102963 -453.08435 -453.08435 -11.679921 0.78034031 -7.4121619 -28.407942 -453.08435 0 103000 -453.08436 -453.08436 0.20037212 1.8490535 1.6218562 -2.8697934 -453.08436 0 103100 -453.08436 -453.08436 -3.4356221 -4.6453736 -2.6508567 -3.0106359 -453.08436 0 103200 -453.08437 -453.08437 -0.099843284 -0.049515089 -0.0037599901 -0.24625477 -453.08437 0 103300 -453.08437 -453.08437 -0.24762536 -0.059583695 -0.033943987 -0.64934839 -453.08437 0 103400 -453.08437 -453.08437 0.0063487362 0.01267061 -0.0088863306 0.015261929 -453.08437 0 103500 -453.08437 -453.08437 8.0952864e-05 0.00011418462 0.00013986379 -1.1189811e-05 -453.08437 0 103552 -453.08437 -453.08437 9.847466e-06 7.850432e-06 9.9365458e-06 1.175542e-05 -453.08437 0 Loop time of 0.481786 on 1 procs for 589 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.084352058 -453.084365217 -453.084365217 Force two-norm initial, final = 0.0341388 1.856e-08 Force max component initial, final = 0.0301741 1.24863e-08 Final line search alpha, max atom move = 1 1.24863e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39236 | 0.39236 | 0.39236 | 0.0 | 81.44 Neigh | 0.025466 | 0.025466 | 0.025466 | 0.0 | 5.29 Comm | 0.015791 | 0.015791 | 0.015791 | 0.0 | 3.28 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.12 Other | | 0.04748 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 64 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 : 103552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103552 -453.08457 -453.08457 -10.428767 0.26275237 -7.058934 -24.490119 -453.08457 0 103600 -453.08458 -453.08458 5.1458944 6.80627 4.9321043 3.6993089 -453.08458 0 103700 -453.08458 -453.08458 0.12328075 -0.30784762 0.88266517 -0.20497529 -453.08458 0 103800 -453.08458 -453.08458 -0.024893983 0.30677098 0.090241949 -0.47169488 -453.08458 0 103900 -453.08458 -453.08458 0.028138756 0.026586845 0.015695222 0.042134201 -453.08458 0 104000 -453.08458 -453.08458 -0.0023584906 -0.0020955527 2.48975e-05 -0.0050048166 -453.08458 0 104100 -453.08458 -453.08458 -0.00042765372 -0.00024165799 -0.00072621054 -0.00031509264 -453.08458 0 104200 -453.08458 -453.08458 -3.2481019e-07 -1.3094516e-06 -2.6383636e-07 5.9885737e-07 -453.08458 0 104300 -453.08458 -453.08458 3.7005282e-07 -1.4172798e-07 -5.8449936e-08 1.3103364e-06 -453.08458 0 104400 -453.08458 -453.08458 4.1117987e-08 5.085568e-08 1.29683e-07 -5.7184719e-08 -453.08458 0 104500 -453.08458 -453.08458 -2.0242834e-09 -7.7591104e-10 -4.0173968e-10 -4.8951996e-09 -453.08458 0 104596 -453.08458 -453.08458 -1.955735e-09 -2.1507471e-09 -2.0774232e-10 -3.5087156e-09 -453.08458 0 Loop time of 0.784672 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.084570168 -453.08457753 -453.08457753 Force two-norm initial, final = 0.0288266 7.33752e-12 Force max component initial, final = 0.0260127 3.72688e-12 Final line search alpha, max atom move = 1 3.72688e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66978 | 0.66978 | 0.66978 | 0.0 | 85.36 Neigh | 0.010267 | 0.010267 | 0.010267 | 0.0 | 1.31 Comm | 0.024348 | 0.024348 | 0.024348 | 0.0 | 3.10 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.12 Other | | 0.07917 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 24 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 : 104596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104596 -453.08465 -453.08465 -6.5655113 -0.096087294 -4.6923952 -14.908051 -453.08465 0 104600 -453.08465 -453.08465 -3.0019855 0.17769592 12.014185 -21.197838 -453.08465 0 104700 -453.08466 -453.08466 -0.093063251 0.16073128 -0.30849913 -0.13142191 -453.08466 0 104800 -453.08466 -453.08466 0.30791305 0.41204775 0.51761187 -0.0059204542 -453.08466 0 104900 -453.08466 -453.08466 0.073849626 0.14945831 -0.079902936 0.15199351 -453.08466 0 104973 -453.08466 -453.08466 0.016148849 0.0065372387 0.013819388 0.02808992 -453.08466 0 Loop time of 0.293639 on 1 procs for 377 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 = -453.084652485 -453.084655739 -453.084655739 Force two-norm initial, final = 0.0176674 3.96656e-05 Force max component initial, final = 0.0158348 2.98364e-05 Final line search alpha, max atom move = 1 2.98364e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24876 | 0.24876 | 0.24876 | 0.0 | 84.72 Neigh | 0.0055022 | 0.0055022 | 0.0055022 | 0.0 | 1.87 Comm | 0.0091136 | 0.0091136 | 0.0091136 | 0.0 | 3.10 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.12 Other | | 0.02984 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104973 -453.08461 -453.08461 6.6042576 0.21697397 4.791995 14.803804 -453.08461 0 105000 -453.08461 -453.08461 5.5856138 8.2280842 6.5792707 1.9494865 -453.08461 0 105100 -453.08461 -453.08461 -0.098307057 -0.067867296 0.32066524 -0.54771912 -453.08461 0 105200 -453.08461 -453.08461 -0.038907579 0.11662166 -0.04133313 -0.19201127 -453.08461 0 105300 -453.08461 -453.08461 0.019116379 0.016816473 0.01625779 0.024274874 -453.08461 0 105400 -453.08461 -453.08461 0.0014535933 0.0016568642 0.0014531671 0.0012507485 -453.08461 0 105500 -453.08461 -453.08461 4.5558984e-05 0.00022708944 -0.00018052678 9.0114292e-05 -453.08461 0 105559 -453.08461 -453.08461 -5.6734983e-06 -5.9172417e-05 1.6397169e-05 2.5754753e-05 -453.08461 0 Loop time of 0.410146 on 1 procs for 586 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 = -453.084607205 -453.084609233 -453.084609233 Force two-norm initial, final = 0.017007 7.63411e-08 Force max component initial, final = 0.015724 6.28512e-08 Final line search alpha, max atom move = 1 6.28512e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35141 | 0.35141 | 0.35141 | 0.0 | 85.68 Neigh | 0.0055053 | 0.0055053 | 0.0055053 | 0.0 | 1.34 Comm | 0.012555 | 0.012555 | 0.012555 | 0.0 | 3.06 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.12 Other | | 0.04009 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105559 -453.08445 -453.08445 1.5781162 -0.60535882 0.32151074 5.0181966 -453.08445 0 105600 -453.08445 -453.08445 0.067094603 0.22014408 0.23545098 -0.25431126 -453.08445 0 105700 -453.08445 -453.08445 0.11183098 0.17154241 0.17377206 -0.0098215158 -453.08445 0 105800 -453.08445 -453.08445 -0.0271167 0.0029192334 -0.041245878 -0.043023456 -453.08445 0 105837 -453.08445 -453.08445 0.054383302 0.038202789 0.086415825 0.03853129 -453.08445 0 Loop time of 0.200044 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.084445655 -453.084446607 -453.084446607 Force two-norm initial, final = 0.00651533 0.000108542 Force max component initial, final = 0.00533015 9.1788e-05 Final line search alpha, max atom move = 1 9.1788e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1691 | 0.1691 | 0.1691 | 0.0 | 84.53 Neigh | 0.0048518 | 0.0048518 | 0.0048518 | 0.0 | 2.43 Comm | 0.0063102 | 0.0063102 | 0.0063102 | 0.0 | 3.15 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.11 Other | | 0.0195 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105837 -453.08416 -453.08416 -9.0829152 -1.7449724 -8.407647 -17.096126 -453.08416 0 105900 -453.08416 -453.08416 -0.017696377 -0.35637552 -0.61768988 0.92097627 -453.08416 0 106000 -453.08416 -453.08416 -0.21810257 0.34084322 -0.52978426 -0.46536668 -453.08416 0 106100 -453.08416 -453.08416 -0.061669734 0.022198812 -0.11203337 -0.095174645 -453.08416 0 106200 -453.08416 -453.08416 6.7247639e-06 -0.00010815797 -0.00014333844 0.0002716707 -453.08416 0 106300 -453.08416 -453.08416 1.7047223e-06 -2.6896877e-06 7.0522122e-06 7.5164231e-07 -453.08416 0 106400 -453.08416 -453.08416 1.9266387e-07 -2.103468e-07 1.5398171e-07 6.3435671e-07 -453.08416 0 106480 -453.08416 -453.08416 6.8214493e-08 1.094375e-07 7.237101e-08 2.2834964e-08 -453.08416 0 Loop time of 0.4925 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.084160352 -453.084162272 -453.084162272 Force two-norm initial, final = 0.0208947 1.41602e-10 Force max component initial, final = 0.0181589 1.1624e-10 Final line search alpha, max atom move = 1 1.1624e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42335 | 0.42335 | 0.42335 | 0.0 | 85.96 Neigh | 0.002743 | 0.002743 | 0.002743 | 0.0 | 0.56 Comm | 0.01526 | 0.01526 | 0.01526 | 0.0 | 3.10 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.12 Other | | 0.05044 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 106480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106480 -453.08376 -453.08376 -13.758597 -2.4999864 -12.666092 -26.109712 -453.08376 0 106500 -453.08376 -453.08376 -1.610092 -1.8777198 -8.0553851 5.1028288 -453.08376 0 106600 -453.08376 -453.08376 0.31659379 0.95912781 0.19995437 -0.20930081 -453.08376 0 106700 -453.08376 -453.08376 -1.1685428 -1.0020862 -1.2393439 -1.2641984 -453.08376 0 106800 -453.08376 -453.08376 0.066537241 0.098242174 0.052095845 0.049273704 -453.08376 0 106900 -453.08376 -453.08376 -0.0045419424 -0.012997734 0.011185883 -0.011813976 -453.08376 0 107000 -453.08376 -453.08376 4.7141523e-05 0.00019734094 0.00051506523 -0.0005709816 -453.08376 0 107100 -453.08376 -453.08376 2.041182e-06 5.6295997e-05 -2.6351145e-05 -2.3821306e-05 -453.08376 0 107200 -453.08376 -453.08376 4.8163922e-09 1.6806007e-05 -1.5861419e-05 -9.3013904e-07 -453.08376 0 107300 -453.08376 -453.08376 2.9354932e-08 1.1076829e-07 -2.8943056e-08 6.2395651e-09 -453.08376 0 107367 -453.08376 -453.08376 7.5609626e-09 8.4645448e-09 -1.0857585e-08 2.5075928e-08 -453.08376 0 Loop time of 0.651194 on 1 procs for 887 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 = -453.083756568 -453.083761026 -453.083761026 Force two-norm initial, final = 0.0315881 3.27865e-11 Force max component initial, final = 0.0277327 2.66348e-11 Final line search alpha, max atom move = 1 2.66348e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55596 | 0.55596 | 0.55596 | 0.0 | 85.38 Neigh | 0.008899 | 0.008899 | 0.008899 | 0.0 | 1.37 Comm | 0.020251 | 0.020251 | 0.020251 | 0.0 | 3.11 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.12 Other | | 0.06517 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107367 -453.08323 -453.08323 2.5608827 -2.1601207 -0.76297512 10.605744 -453.08323 0 107400 -453.08323 -453.08323 -0.44894959 -0.84496417 -1.4917419 0.98985728 -453.08323 0 107500 -453.08324 -453.08324 -0.014677194 -0.087069481 -0.015671758 0.058709657 -453.08324 0 107600 -453.08324 -453.08324 -0.062287934 -0.051426615 -0.089432469 -0.046004718 -453.08324 0 107700 -453.08324 -453.08324 -0.0010163734 -0.023552778 0.079434731 -0.058931073 -453.08324 0 107800 -453.08324 -453.08324 -0.0065001729 -0.013282742 -0.020412509 0.014194732 -453.08324 0 107867 -453.08324 -453.08324 0.0044881456 0.0063096697 0.0011654397 0.0059893274 -453.08324 0 Loop time of 0.401763 on 1 procs for 500 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.08323099 -453.083235082 -453.083235082 Force two-norm initial, final = 0.0144132 9.43656e-06 Force max component initial, final = 0.0112649 6.70181e-06 Final line search alpha, max atom move = 1 6.70181e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33761 | 0.33761 | 0.33761 | 0.0 | 84.03 Neigh | 0.0098724 | 0.0098724 | 0.0098724 | 0.0 | 2.46 Comm | 0.012819 | 0.012819 | 0.012819 | 0.0 | 3.19 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.12 Other | | 0.04088 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 28 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 : 107867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107867 -453.08257 -453.08257 7.8211019 -2.4477715 2.6730309 23.238047 -453.08257 0 107900 -453.08258 -453.08258 -2.0278158 -2.3892611 -2.4351674 -1.259019 -453.08258 0 108000 -453.08258 -453.08258 -0.47492582 -0.6465165 -0.36828112 -0.40997984 -453.08258 0 108100 -453.08258 -453.08258 -0.10237719 -0.2298551 -0.39006634 0.31278985 -453.08258 0 108200 -453.08258 -453.08258 0.77788022 0.67656647 0.81227994 0.84479425 -453.08258 0 108300 -453.08258 -453.08258 -0.025926578 -0.018254622 -0.036530406 -0.022994705 -453.08258 0 108400 -453.08258 -453.08258 -0.011178759 -0.015039244 -0.013704219 -0.0047928128 -453.08258 0 108500 -453.08258 -453.08258 -0.0059342682 -0.009988771 -0.012169105 0.0043550714 -453.08258 0 108600 -453.08258 -453.08258 0.00084672271 0.0017077483 0.0023962595 -0.0015638397 -453.08258 0 108606 -453.08258 -453.08258 0.016692567 0.017826118 0.014587337 0.017664245 -453.08258 0 Loop time of 0.566771 on 1 procs for 739 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 = -453.082569192 -453.082581142 -453.082581142 Force two-norm initial, final = 0.0289946 3.09879e-05 Force max component initial, final = 0.0246823 1.89338e-05 Final line search alpha, max atom move = 1 1.89338e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47829 | 0.47829 | 0.47829 | 0.0 | 84.39 Neigh | 0.013075 | 0.013075 | 0.013075 | 0.0 | 2.31 Comm | 0.017845 | 0.017845 | 0.017845 | 0.0 | 3.15 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.11 Other | | 0.05677 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108606 -453.08178 -453.08178 21.34591 -23.919977 18.10494 69.852766 -453.08178 0 108700 -453.08179 -453.08179 -1.4528239 -0.65343623 -2.2671295 -1.437906 -453.08179 0 108800 -453.08179 -453.08179 -0.11541993 -0.062082684 -0.12041653 -0.16376058 -453.08179 0 108900 -453.08179 -453.08179 0.051708001 0.0048090246 0.051639065 0.098675914 -453.08179 0 109000 -453.08179 -453.08179 -0.029562395 -0.030149832 -0.032066318 -0.026471034 -453.08179 0 109100 -453.08179 -453.08179 -0.0001351597 0.00012618103 3.6094499e-05 -0.00056775463 -453.08179 0 109200 -453.08179 -453.08179 -6.2155966e-05 -2.2164693e-05 0.00022327399 -0.0003875772 -453.08179 0 109300 -453.08179 -453.08179 -0.00013307271 -4.4146513e-05 -0.00022712396 -0.00012794766 -453.08179 0 109400 -453.08179 -453.08179 -1.0286927e-07 -5.7723688e-08 -1.0662244e-08 -2.4022189e-07 -453.08179 0 109500 -453.08179 -453.08179 1.1011203e-08 1.6811537e-08 1.8065145e-08 -1.8430729e-09 -453.08179 0 109600 -453.08179 -453.08179 -2.2928611e-08 -3.5195299e-08 -1.6514412e-08 -1.7076122e-08 -453.08179 0 109700 -453.08179 -453.08179 -3.2235489e-09 -8.9976938e-09 -2.2427402e-08 2.1754449e-08 -453.08179 0 109706 -453.08179 -453.08179 -1.349827e-09 4.041773e-09 -8.8970602e-10 -7.2015481e-09 -453.08179 0 Loop time of 0.835767 on 1 procs for 1100 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.081779708 -453.081793533 -453.081793533 Force two-norm initial, final = 0.0827526 1.00595e-11 Force max component initial, final = 0.0741936 7.64893e-12 Final line search alpha, max atom move = 1 7.64893e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71435 | 0.71435 | 0.71435 | 0.0 | 85.47 Neigh | 0.01022 | 0.01022 | 0.01022 | 0.0 | 1.22 Comm | 0.02582 | 0.02582 | 0.02582 | 0.0 | 3.09 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.03 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.11 Other | | 0.0842 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109706 -453.0805 -453.0805 132.50284 198.62025 45.858837 153.02944 -453.0805 0 109800 -453.08056 -453.08056 2.575686 1.5482708 1.7079463 4.470841 -453.08056 0 109900 -453.08056 -453.08056 0.066687195 0.030107886 -0.0030780733 0.17303177 -453.08056 0 110000 -453.08056 -453.08056 -0.0089670185 -0.74929614 0.21577222 0.50662287 -453.08056 0 110100 -453.08056 -453.08056 0.020385431 0.0013352168 0.014326969 0.045494106 -453.08056 0 110200 -453.08056 -453.08056 -0.0069865551 -0.0053099853 -0.011140254 -0.0045094263 -453.08056 0 110300 -453.08056 -453.08056 -0.00062394247 -0.001981429 -0.0024586796 0.0025682812 -453.08056 0 110400 -453.08056 -453.08056 -0.00026391912 -0.00078012468 0.00086251847 -0.00087415115 -453.08056 0 110500 -453.08056 -453.08056 1.4611938e-07 1.9783807e-06 -1.1360888e-06 -4.0393376e-07 -453.08056 0 110600 -453.08056 -453.08056 1.6512954e-07 3.5514805e-07 8.2652566e-08 5.7588009e-08 -453.08056 0 110698 -453.08056 -453.08056 2.1733809e-09 8.2430648e-09 -4.2060734e-09 2.4831512e-09 -453.08056 0 Loop time of 0.763121 on 1 procs for 992 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 = -453.080502041 -453.080557398 -453.080557398 Force two-norm initial, final = 0.272811 1.14197e-11 Force max component initial, final = 0.210963 8.75461e-12 Final line search alpha, max atom move = 1 8.75461e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63811 | 0.63811 | 0.63811 | 0.0 | 83.62 Neigh | 0.023877 | 0.023877 | 0.023877 | 0.0 | 3.13 Comm | 0.024626 | 0.024626 | 0.024626 | 0.0 | 3.23 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.12 Other | | 0.07543 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110698 -453.07855 -453.07855 113.99352 143.48594 45.304905 153.18972 -453.07855 0 110700 -453.07856 -453.07856 -46.926165 -38.633419 -38.484898 -63.660178 -453.07856 0 110800 -453.0786 -453.0786 -0.32472816 -0.11831623 -0.16530196 -0.69056629 -453.0786 0 110900 -453.0786 -453.0786 0.21196803 0.64552099 -0.028053412 0.018436524 -453.0786 0 111000 -453.0786 -453.0786 0.019353824 0.017922703 0.019117891 0.02102088 -453.0786 0 111073 -453.0786 -453.0786 0.00090691678 -2.8333473e-05 0.0020243167 0.0007247671 -453.0786 0 Loop time of 0.279687 on 1 procs for 375 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 = -453.078553509 -453.078599447 -453.078599447 Force two-norm initial, final = 0.230222 2.38868e-06 Force max component initial, final = 0.162715 2.15038e-06 Final line search alpha, max atom move = 1 2.15038e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23229 | 0.23229 | 0.23229 | 0.0 | 83.05 Neigh | 0.011124 | 0.011124 | 0.011124 | 0.0 | 3.98 Comm | 0.0090282 | 0.0090282 | 0.0090282 | 0.0 | 3.23 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.11 Other | | 0.02687 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111073 -453.07647 -453.07647 -15.668261 -129.94901 14.984897 67.959332 -453.07647 0 111100 -453.07653 -453.07653 -2.6286656 -4.0932642 -3.4352177 -0.35751485 -453.07653 0 111200 -453.07653 -453.07653 0.33834697 0.30412742 0.1347505 0.57616298 -453.07653 0 111300 -453.07653 -453.07653 0.19637607 0.3671423 -0.20719948 0.4291854 -453.07653 0 111400 -453.07653 -453.07653 0.0085178593 0.008274231 -8.0052428e-05 0.017359399 -453.07653 0 111500 -453.07653 -453.07653 0.014099661 0.012346406 0.023023124 0.0069294535 -453.07653 0 111600 -453.07653 -453.07653 0.00066377898 0.00064454334 0.00035561448 0.00099117911 -453.07653 0 111700 -453.07653 -453.07653 0.00013807382 0.00010718817 0.00012579875 0.00018123453 -453.07653 0 111748 -453.07653 -453.07653 2.9726012e-05 1.355805e-05 8.1852875e-05 -6.2328887e-06 -453.07653 0 Loop time of 0.513418 on 1 procs for 675 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 = -453.076468007 -453.0765307 -453.0765307 Force two-norm initial, final = 0.160174 1.58579e-07 Force max component initial, final = 0.138034 8.69388e-08 Final line search alpha, max atom move = 1 8.69388e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42879 | 0.42879 | 0.42879 | 0.0 | 83.52 Neigh | 0.017863 | 0.017863 | 0.017863 | 0.0 | 3.48 Comm | 0.01638 | 0.01638 | 0.01638 | 0.0 | 3.19 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.12 Other | | 0.04963 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 42 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 : 111748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111748 -453.07523 -453.07523 -139.39363 -364.62265 -21.39306 -32.165177 -453.07523 0 111800 -453.07536 -453.07536 2.4188399 1.5179698 6.4901865 -0.75163654 -453.07536 0 111900 -453.07536 -453.07536 -0.94123256 -0.98879449 0.29397347 -2.1288767 -453.07536 0 112000 -453.07536 -453.07536 -2.5842009 0.24219359 -1.6207768 -6.3740194 -453.07536 0 112100 -453.07536 -453.07536 0.0003365532 -0.02854447 -0.011555595 0.041109724 -453.07536 0 112200 -453.07536 -453.07536 0.0077425495 0.013536176 0.0068829642 0.0028085079 -453.07536 0 112300 -453.07536 -453.07536 5.956889e-05 -0.00012182735 0.00016968023 0.00013085379 -453.07536 0 112353 -453.07536 -453.07536 -0.00017966191 -0.0001299499 -3.4345019e-05 -0.00037469081 -453.07536 0 Loop time of 0.473771 on 1 procs for 605 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 = -453.075232035 -453.075364323 -453.075364323 Force two-norm initial, final = 0.391071 4.87934e-07 Force max component initial, final = 0.387298 3.97933e-07 Final line search alpha, max atom move = 1 3.97933e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38627 | 0.38627 | 0.38627 | 0.0 | 81.53 Neigh | 0.025877 | 0.025877 | 0.025877 | 0.0 | 5.46 Comm | 0.015595 | 0.015595 | 0.015595 | 0.0 | 3.29 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.11 Other | | 0.04542 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 65 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 : 112353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112353 -453.07533 -453.07533 -128.62312 -281.25857 -35.147131 -69.463673 -453.07533 0 112400 -453.07543 -453.07543 -0.086803828 15.487259 6.6671367 -22.414807 -453.07543 0 112500 -453.07543 -453.07543 -1.789497 -1.5537013 -1.374446 -2.4403436 -453.07543 0 112600 -453.07544 -453.07544 0.40550375 -0.27494033 0.36255995 1.1288916 -453.07544 0 112700 -453.07544 -453.07544 -0.25736011 -2.8539504 0.6557523 1.4261178 -453.07544 0 112800 -453.07544 -453.07544 -0.032773294 0.00048953943 -0.067968538 -0.030840883 -453.07544 0 112900 -453.07544 -453.07544 -0.012457717 0.012305269 -0.082357812 0.032679392 -453.07544 0 113000 -453.07544 -453.07544 1.5256526e-05 0.001085873 -0.0022810397 0.0012409363 -453.07544 0 113100 -453.07544 -453.07544 0.00052149424 0.00060918855 0.00054593997 0.00040935419 -453.07544 0 113200 -453.07544 -453.07544 -1.3422377e-06 -9.7355951e-07 -1.3857195e-06 -1.6674341e-06 -453.07544 0 113300 -453.07544 -453.07544 1.7353921e-08 6.8225195e-09 2.7321152e-09 4.2507128e-08 -453.07544 0 113379 -453.07544 -453.07544 3.2650909e-09 6.6967171e-09 -2.7919635e-10 3.3777519e-09 -453.07544 0 Loop time of 0.772805 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.075333407 -453.075436105 -453.075436105 Force two-norm initial, final = 0.311556 8.20582e-12 Force max component initial, final = 0.298725 7.11357e-12 Final line search alpha, max atom move = 1 7.11357e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64363 | 0.64363 | 0.64363 | 0.0 | 83.29 Neigh | 0.028149 | 0.028149 | 0.028149 | 0.0 | 3.64 Comm | 0.024739 | 0.024739 | 0.024739 | 0.0 | 3.20 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.12 Other | | 0.0752 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113379 -453.07634 -453.07634 -117.92247 -213.0798 -44.951316 -95.736299 -453.07634 0 113400 -453.07642 -453.07642 9.5566338 18.968882 6.0665801 3.6344393 -453.07642 0 113500 -453.07643 -453.07643 -0.37520673 1.3122905 1.9253398 -4.3632506 -453.07643 0 113600 -453.07643 -453.07643 0.13325134 -3.0020869 0.30580236 3.0960386 -453.07643 0 113700 -453.07643 -453.07643 0.032624372 -0.091570715 0.1786932 0.010750629 -453.07643 0 113800 -453.07643 -453.07643 -0.045827231 -0.023323974 -0.051116887 -0.06304083 -453.07643 0 113900 -453.07643 -453.07643 -0.013496535 -0.0047570894 -0.0081696538 -0.027562863 -453.07643 0 114000 -453.07643 -453.07643 -0.0070981786 0.0056888569 -0.011110884 -0.015872509 -453.07643 0 114100 -453.07643 -453.07643 0.00071824903 0.0029800771 -0.00058762932 -0.00023770073 -453.07643 0 114200 -453.07643 -453.07643 0.001399272 0.0009852435 0.0016308306 0.001581742 -453.07643 0 114300 -453.07643 -453.07643 5.989724e-07 2.261937e-06 2.7943626e-07 -7.4445604e-07 -453.07643 0 114400 -453.07643 -453.07643 3.6784694e-10 2.8041532e-08 -3.6561457e-08 9.6234657e-09 -453.07643 0 114500 -453.07643 -453.07643 -2.3719212e-08 -1.8364078e-08 -2.3675718e-08 -2.9117838e-08 -453.07643 0 114533 -453.07643 -453.07643 -3.3779578e-09 -1.3310138e-08 -1.762623e-09 4.9388872e-09 -453.07643 0 Loop time of 0.931546 on 1 procs for 1154 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.076344121 -453.076433272 -453.076433272 Force two-norm initial, final = 0.254242 1.7196e-11 Force max component initial, final = 0.226296 1.41366e-11 Final line search alpha, max atom move = 1 1.41366e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76632 | 0.76632 | 0.76632 | 0.0 | 82.26 Neigh | 0.040584 | 0.040584 | 0.040584 | 0.0 | 4.36 Comm | 0.030331 | 0.030331 | 0.030331 | 0.0 | 3.26 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.12 Other | | 0.09301 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114533 -453.07807 -453.07807 -102.45994 -161.15537 -46.840904 -99.383536 -453.07807 0 114600 -453.07813 -453.07813 12.92252 22.962704 -0.79739023 16.602246 -453.07813 0 114700 -453.07814 -453.07814 -0.16987738 -0.24277764 0.030198087 -0.29705259 -453.07814 0 114800 -453.07814 -453.07814 0.050579206 0.17330544 0.48364251 -0.50521033 -453.07814 0 114900 -453.07814 -453.07814 -0.00064470948 -0.0010481883 -0.0007010745 -0.00018486563 -453.07814 0 115000 -453.07814 -453.07814 -4.2682757e-05 -3.0891196e-05 -5.5551229e-05 -4.1605847e-05 -453.07814 0 115100 -453.07814 -453.07814 -4.6664704e-06 -4.2590385e-06 -4.7977326e-06 -4.94264e-06 -453.07814 0 115200 -453.07814 -453.07814 2.4013712e-08 7.3656372e-08 -3.7642212e-08 3.6026975e-08 -453.07814 0 115284 -453.07814 -453.07814 -2.7379046e-09 -2.9936713e-09 -4.4453254e-10 -4.7755098e-09 -453.07814 0 Loop time of 0.578062 on 1 procs for 751 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 = -453.078066175 -453.078138249 -453.078138249 Force two-norm initial, final = 0.208767 7.99674e-12 Force max component initial, final = 0.171138 5.0712e-12 Final line search alpha, max atom move = 1 5.0712e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47671 | 0.47671 | 0.47671 | 0.0 | 82.47 Neigh | 0.025646 | 0.025646 | 0.025646 | 0.0 | 4.44 Comm | 0.018649 | 0.018649 | 0.018649 | 0.0 | 3.23 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.12 Other | | 0.05619 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 115284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115284 -453.0803 -453.0803 -88.167947 -122.53265 -46.213946 -95.757248 -453.0803 0 115300 -453.08035 -453.08035 9.1801117 25.687661 1.0388941 0.81378042 -453.08035 0 115400 -453.08036 -453.08036 -6.2917903 -3.872777 -5.1829019 -9.819692 -453.08036 0 115500 -453.08036 -453.08036 2.1169691 0.2961347 3.1209992 2.9337734 -453.08036 0 115600 -453.08036 -453.08036 -0.10518938 0.20313895 -0.094922225 -0.42378486 -453.08036 0 115700 -453.08036 -453.08036 0.017164005 0.014512458 0.017205448 0.019774109 -453.08036 0 115800 -453.08036 -453.08036 0.031009359 0.015842401 0.052712781 0.024472893 -453.08036 0 115900 -453.08036 -453.08036 0.035141997 0.024807975 0.037454915 0.0431631 -453.08036 0 116000 -453.08036 -453.08036 0.0010231923 0.03518157 -0.030908322 -0.0012036711 -453.08036 0 116100 -453.08036 -453.08036 0.00047116081 -0.00020364375 0.003184148 -0.0015670218 -453.08036 0 116200 -453.08036 -453.08036 7.9536744e-05 -8.1309835e-05 0.00017432065 0.00014559942 -453.08036 0 116300 -453.08036 -453.08036 9.6059865e-05 0.00013428957 4.8564661e-05 0.00010532536 -453.08036 0 116400 -453.08036 -453.08036 -1.7749331e-06 -1.9354778e-05 1.2880784e-05 1.1491949e-06 -453.08036 0 116500 -453.08036 -453.08036 9.3716774e-09 -4.5084457e-08 2.5345831e-08 4.7853658e-08 -453.08036 0 116573 -453.08036 -453.08036 3.1326755e-08 3.9909307e-08 2.7209455e-08 2.6861504e-08 -453.08036 0 Loop time of 0.987102 on 1 procs for 1289 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 = -453.080301955 -453.08036271 -453.08036271 Force two-norm initial, final = 0.173951 5.89476e-11 Force max component initial, final = 0.130115 4.23791e-11 Final line search alpha, max atom move = 1 4.23791e-11 Iterations, force evaluations = 1289 2577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82498 | 0.82498 | 0.82498 | 0.0 | 83.58 Neigh | 0.031821 | 0.031821 | 0.031821 | 0.0 | 3.22 Comm | 0.031423 | 0.031423 | 0.031423 | 0.0 | 3.18 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.12 Other | | 0.0975 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 116573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116573 -453.08291 -453.08291 -72.716894 -93.992087 -42.040406 -82.11819 -453.08291 0 116600 -453.08294 -453.08294 16.795629 9.7801816 24.296728 16.309977 -453.08294 0 116700 -453.08295 -453.08295 -17.716048 -24.397724 -22.041106 -6.7093128 -453.08295 0 116800 -453.08295 -453.08295 -0.47296694 -0.050649957 -0.71746663 -0.65078423 -453.08295 0 116900 -453.08295 -453.08295 -0.090059505 -0.13493846 -0.10207387 -0.033166187 -453.08295 0 117000 -453.08295 -453.08295 -0.0017867568 -0.00037765205 -0.0026967367 -0.0022858815 -453.08295 0 117100 -453.08295 -453.08295 -0.0066247486 -0.008415681 -0.00049081746 -0.010967747 -453.08295 0 117200 -453.08295 -453.08295 -7.7518349e-05 -8.8088451e-05 -4.3054379e-05 -0.00010141222 -453.08295 0 117233 -453.08295 -453.08295 4.3559836e-05 3.9443736e-05 6.8702873e-06 8.4365485e-05 -453.08295 0 Loop time of 0.518188 on 1 procs for 660 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 = -453.082906262 -453.082950071 -453.082950071 Force two-norm initial, final = 0.141531 1.41173e-07 Force max component initial, final = 0.0998027 8.95803e-08 Final line search alpha, max atom move = 1 8.95803e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4265 | 0.4265 | 0.4265 | 0.0 | 82.31 Neigh | 0.023493 | 0.023493 | 0.023493 | 0.0 | 4.53 Comm | 0.016877 | 0.016877 | 0.016877 | 0.0 | 3.26 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.12 Other | | 0.05057 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 117233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117233 -453.08576 -453.08576 -66.996544 -73.365083 -43.602298 -84.02225 -453.08576 0 117300 -453.0858 -453.0858 -4.5069592 -2.6812053 -0.23989602 -10.599776 -453.0858 0 117400 -453.08581 -453.08581 1.084441 3.664252 -1.1866276 0.77569868 -453.08581 0 117500 -453.08581 -453.08581 0.10224735 0.10004111 0.07124186 0.13545908 -453.08581 0 117600 -453.08581 -453.08581 0.034506837 0.022919846 0.04692627 0.033674393 -453.08581 0 117700 -453.08581 -453.08581 0.0084072826 0.026193854 0.016954824 -0.01792683 -453.08581 0 117800 -453.08581 -453.08581 0.0012498632 0.001399726 0.0015182831 0.00083158055 -453.08581 0 117840 -453.08581 -453.08581 0.0001882291 0.00061649441 0.00052755949 -0.00057936661 -453.08581 0 Loop time of 0.454325 on 1 procs for 607 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 = -453.085757702 -453.085807736 -453.085807736 Force two-norm initial, final = 0.128912 1.07841e-06 Force max component initial, final = 0.0892127 6.54559e-07 Final line search alpha, max atom move = 1 6.54559e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37635 | 0.37635 | 0.37635 | 0.0 | 82.84 Neigh | 0.018992 | 0.018992 | 0.018992 | 0.0 | 4.18 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 3.19 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.11 Other | | 0.04384 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 117840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117840 -453.08882 -453.08882 -50.069422 -57.835518 -34.673664 -57.699085 -453.08882 0 117900 -453.08885 -453.08885 -2.008501 -1.5020858 -2.2705359 -2.2528813 -453.08885 0 118000 -453.08885 -453.08885 -0.12629233 0.21018985 -0.22920094 -0.3598659 -453.08885 0 118100 -453.08885 -453.08885 0.12694324 0.11632365 0.13084849 0.13365758 -453.08885 0 118200 -453.08885 -453.08885 -0.0014529416 -0.0087640857 0.007857951 -0.0034526901 -453.08885 0 118269 -453.08885 -453.08885 -0.049484446 -0.053120409 -0.060445656 -0.034887272 -453.08885 0 Loop time of 0.347666 on 1 procs for 429 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 = -453.088820983 -453.088846421 -453.088846421 Force two-norm initial, final = 0.0961282 9.4032e-05 Force max component initial, final = 0.0614055 6.41741e-05 Final line search alpha, max atom move = 1 6.41741e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28377 | 0.28377 | 0.28377 | 0.0 | 81.62 Neigh | 0.017915 | 0.017915 | 0.017915 | 0.0 | 5.15 Comm | 0.011444 | 0.011444 | 0.011444 | 0.0 | 3.29 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.12 Other | | 0.03405 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 118269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118269 -453.09196 -453.09196 -35.934152 -46.899919 -26.756219 -34.146317 -453.09196 0 118300 -453.09198 -453.09198 -0.30424678 -1.3937502 -2.82608 3.3070899 -453.09198 0 118400 -453.09199 -453.09199 -10.131202 -8.9813967 -8.8104483 -12.60176 -453.09199 0 118500 -453.09199 -453.09199 -1.3936516 -1.5301212 -2.0521997 -0.59863389 -453.09199 0 118600 -453.09199 -453.09199 -1.7242382 -2.7856672 -2.048817 -0.33823023 -453.09199 0 118700 -453.09199 -453.09199 -0.35893729 -2.8946754 2.5083361 -0.69047259 -453.09199 0 118800 -453.09199 -453.09199 0.0012546281 -0.0087096827 -0.0043498025 0.01682337 -453.09199 0 118900 -453.09199 -453.09199 0.0023228625 0.0065591971 -0.017417835 0.017827226 -453.09199 0 119000 -453.09199 -453.09199 -4.0861781e-07 4.1310532e-05 -3.1345912e-05 -1.1190473e-05 -453.09199 0 119100 -453.09199 -453.09199 1.8288124e-06 2.1586773e-06 1.1857367e-06 2.1420231e-06 -453.09199 0 119200 -453.09199 -453.09199 1.8544537e-08 -2.2101436e-08 4.9843129e-08 2.7891919e-08 -453.09199 0 119300 -453.09199 -453.09199 8.0872474e-09 5.0421269e-09 2.0940089e-08 -1.7204741e-09 -453.09199 0 119319 -453.09199 -453.09199 -1.4002618e-08 -1.223943e-08 -1.8185914e-08 -1.158251e-08 -453.09199 0 Loop time of 0.781689 on 1 procs for 1050 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 = -453.091956791 -453.091987984 -453.091987984 Force two-norm initial, final = 0.0704316 2.80294e-11 Force max component initial, final = 0.0497936 1.93072e-11 Final line search alpha, max atom move = 1 1.93072e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64867 | 0.64867 | 0.64867 | 0.0 | 82.98 Neigh | 0.031806 | 0.031806 | 0.031806 | 0.0 | 4.07 Comm | 0.024944 | 0.024944 | 0.024944 | 0.0 | 3.19 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.12 Other | | 0.07515 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 84 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 : 119319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119319 -453.09518 -453.09518 -23.216052 -38.711724 -19.234808 -11.701626 -453.09518 0 119400 -453.09519 -453.09519 -1.1213976 -0.035395687 -0.55464206 -2.7741551 -453.09519 0 119500 -453.0952 -453.0952 0.08613477 0.22278822 -0.0082363699 0.043852459 -453.0952 0 119600 -453.0952 -453.0952 0.18049875 0.5248304 0.019455934 -0.0027900865 -453.0952 0 119700 -453.0952 -453.0952 0.18756625 0.30646049 0.26298228 -0.0067440073 -453.0952 0 119767 -453.0952 -453.0952 0.072615873 0.028482949 0.072822266 0.1165424 -453.0952 0 Loop time of 0.334391 on 1 procs for 448 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 = -453.095175974 -453.095195187 -453.095195187 Force two-norm initial, final = 0.051136 0.000160974 Force max component initial, final = 0.041099 0.000123728 Final line search alpha, max atom move = 1 0.000123728 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28313 | 0.28313 | 0.28313 | 0.0 | 84.67 Neigh | 0.0065141 | 0.0065141 | 0.0065141 | 0.0 | 1.95 Comm | 0.010535 | 0.010535 | 0.010535 | 0.0 | 3.15 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.11 Other | | 0.03378 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 119767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119767 -453.09839 -453.09839 -9.5719822 -32.917294 -10.262088 14.463435 -453.09839 0 119800 -453.0984 -453.0984 -1.7238593 -5.0862916 -3.1258112 3.040525 -453.0984 0 119900 -453.0984 -453.0984 0.2317261 0.50618038 -0.0015940701 0.19059199 -453.0984 0 119958 -453.0984 -453.0984 -0.0032932211 -0.0090966061 -0.0018754437 0.0010923866 -453.0984 0 Loop time of 0.161455 on 1 procs for 191 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 = -453.098385315 -453.098401283 -453.098401283 Force two-norm initial, final = 0.0435078 1.63346e-05 Force max component initial, final = 0.0349468 9.65761e-06 Final line search alpha, max atom move = 1 9.65761e-06 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12743 | 0.12743 | 0.12743 | 0.0 | 78.93 Neigh | 0.012869 | 0.012869 | 0.012869 | 0.0 | 7.97 Comm | 0.0054386 | 0.0054386 | 0.0054386 | 0.0 | 3.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.11 Other | | 0.0155 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119958 -453.10157 -453.10157 -6.9684029 -28.996031 -9.8651833 17.956006 -453.10157 0 120000 -453.10158 -453.10158 0.42806217 0.80809671 0.19574474 0.28034506 -453.10158 0 120100 -453.10158 -453.10158 -0.013781016 0.029330249 -0.0053636452 -0.065309653 -453.10158 0 120200 -453.10158 -453.10158 -0.0061661808 -0.082450163 -0.00057691541 0.064528536 -453.10158 0 120300 -453.10158 -453.10158 0.0008561312 -0.0021307067 0.0041933544 0.00050574588 -453.10158 0 120400 -453.10158 -453.10158 5.309817e-05 6.7874918e-05 8.6315281e-05 5.1043119e-06 -453.10158 0 120500 -453.10158 -453.10158 5.4691533e-07 9.1564065e-07 1.7555199e-08 7.0755016e-07 -453.10158 0 120576 -453.10158 -453.10158 -2.3790703e-08 -3.7886521e-08 -4.1478887e-09 -2.9337698e-08 -453.10158 0 Loop time of 0.489074 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.101565718 -453.101581923 -453.101581923 Force two-norm initial, final = 0.0418283 6.30098e-11 Force max component initial, final = 0.0307835 4.02226e-11 Final line search alpha, max atom move = 1 4.02226e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40718 | 0.40718 | 0.40718 | 0.0 | 83.26 Neigh | 0.016653 | 0.016653 | 0.016653 | 0.0 | 3.40 Comm | 0.015709 | 0.015709 | 0.015709 | 0.0 | 3.21 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.12 Other | | 0.04879 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 42 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 : 120576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120576 -453.10471 -453.10471 -13.532464 -26.254815 -16.650082 2.307506 -453.10471 0 120600 -453.10472 -453.10472 -3.8487974 -3.7987584 -2.8089757 -4.9386581 -453.10472 0 120700 -453.10472 -453.10472 -0.10186055 -0.23517719 0.0071567557 -0.077561225 -453.10472 0 120800 -453.10472 -453.10472 0.0029295308 0.056637953 0.084515131 -0.13236449 -453.10472 0 120900 -453.10472 -453.10472 0.042638894 -0.030424916 0.035539218 0.12280238 -453.10472 0 121000 -453.10472 -453.10472 -0.0011148318 -0.0012813501 -0.0008568508 -0.0012062944 -453.10472 0 121100 -453.10472 -453.10472 -3.0821885e-05 -2.0026522e-06 -3.8676831e-05 -5.1786171e-05 -453.10472 0 121200 -453.10472 -453.10472 -1.709124e-08 -1.0426463e-06 -3.7405045e-07 1.365423e-06 -453.10472 0 121233 -453.10472 -453.10472 1.584353e-07 -8.3585758e-06 8.4514243e-06 3.8245744e-07 -453.10472 0 Loop time of 0.470258 on 1 procs for 657 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 = -453.104707987 -453.104724429 -453.104724429 Force two-norm initial, final = 0.0376494 1.26983e-08 Force max component initial, final = 0.0278731 8.97228e-09 Final line search alpha, max atom move = 1 8.97228e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39879 | 0.39879 | 0.39879 | 0.0 | 84.80 Neigh | 0.009063 | 0.009063 | 0.009063 | 0.0 | 1.93 Comm | 0.014589 | 0.014589 | 0.014589 | 0.0 | 3.10 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.12 Other | | 0.04712 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121233 -453.10781 -453.10781 -26.81011 -24.310332 -28.741234 -27.378763 -453.10781 0 121300 -453.10783 -453.10783 1.7416098 5.9269263 -4.8195665 4.1174696 -453.10783 0 121400 -453.10783 -453.10783 0.034349696 -0.80350672 -0.92016532 1.8267211 -453.10783 0 121500 -453.10783 -453.10783 0.2247956 0.37564392 0.22076127 0.077981591 -453.10783 0 121600 -453.10784 -453.10784 -0.082059783 -0.08198308 -0.08090535 -0.083290918 -453.10784 0 121700 -453.10784 -453.10784 -0.013477511 -0.01036088 -0.013920038 -0.016151613 -453.10784 0 121766 -453.10784 -453.10784 -0.012775341 -0.013826258 -0.01166334 -0.012836424 -453.10784 0 Loop time of 0.421002 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.107809437 -453.107835252 -453.107835252 Force two-norm initial, final = 0.0526217 3.24785e-05 Force max component initial, final = 0.0305125 1.4678e-05 Final line search alpha, max atom move = 1 1.4678e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34381 | 0.34381 | 0.34381 | 0.0 | 81.66 Neigh | 0.021804 | 0.021804 | 0.021804 | 0.0 | 5.18 Comm | 0.013964 | 0.013964 | 0.013964 | 0.0 | 3.32 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.12 Other | | 0.04083 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 121766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121766 -453.1109 -453.1109 -37.049534 -22.686745 -38.343085 -50.118772 -453.1109 0 121800 -453.11093 -453.11093 0.54386726 -0.69807959 -1.6482346 3.977916 -453.11093 0 121900 -453.11093 -453.11093 -2.0833732 -0.37258688 -2.5034991 -3.3740335 -453.11093 0 122000 -453.11093 -453.11093 0.029729723 -0.58980876 1.2686405 -0.58964254 -453.11093 0 122100 -453.11094 -453.11094 1.4790243 1.3274958 1.8594996 1.2500776 -453.11094 0 122200 -453.11094 -453.11094 -0.37459136 -0.18192474 -0.56474722 -0.37710214 -453.11094 0 122300 -453.11094 -453.11094 0.03488833 0.037820246 0.037056479 0.029788265 -453.11094 0 122362 -453.11094 -453.11094 0.013351677 0.01196341 0.0097883922 0.018303229 -453.11094 0 Loop time of 0.449153 on 1 procs for 596 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 = -453.110902989 -453.110935177 -453.110935177 Force two-norm initial, final = 0.0736074 3.36241e-05 Force max component initial, final = 0.0532064 1.94311e-05 Final line search alpha, max atom move = 1 1.94311e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.376 | 0.376 | 0.376 | 0.0 | 83.71 Neigh | 0.013643 | 0.013643 | 0.013643 | 0.0 | 3.04 Comm | 0.014274 | 0.014274 | 0.014274 | 0.0 | 3.18 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.12 Other | | 0.04461 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 122362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122362 -453.11399 -453.11399 -46.124272 -21.225285 -46.981326 -70.166204 -453.11399 0 122400 -453.11403 -453.11403 2.0927347 12.006026 -2.9266887 -2.8011328 -453.11403 0 122500 -453.11404 -453.11404 -3.5894099 0.4055745 -3.765288 -7.4085161 -453.11404 0 122600 -453.11404 -453.11404 -0.57652835 -0.99922928 -0.18499155 -0.54536422 -453.11404 0 122700 -453.11404 -453.11404 0.0051546305 -0.14955038 0.024369446 0.14064482 -453.11404 0 122800 -453.11404 -453.11404 0.031391794 -0.056861457 0.10184955 0.049187288 -453.11404 0 122900 -453.11404 -453.11404 0.00034417113 0.00018005847 0.00037201388 0.00048044106 -453.11404 0 123000 -453.11404 -453.11404 0.00018449931 0.00025124567 9.5932338e-05 0.00020631994 -453.11404 0 123100 -453.11404 -453.11404 1.2083935e-07 -6.3158185e-06 4.5992192e-06 2.0791174e-06 -453.11404 0 123200 -453.11404 -453.11404 -2.7821015e-09 -2.9919983e-08 2.3680943e-08 -2.1072655e-09 -453.11404 0 123300 -453.11404 -453.11404 -1.160179e-08 -1.9470034e-08 -1.8179525e-08 2.8441901e-09 -453.11404 0 123365 -453.11404 -453.11404 2.2783496e-08 3.9446829e-08 7.1013076e-09 2.180235e-08 -453.11404 0 Loop time of 0.756608 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.113991467 -453.114036524 -453.114036524 Force two-norm initial, final = 0.0944893 4.85275e-11 Force max component initial, final = 0.0744868 4.18727e-11 Final line search alpha, max atom move = 1 4.18727e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63148 | 0.63148 | 0.63148 | 0.0 | 83.46 Neigh | 0.026178 | 0.026178 | 0.026178 | 0.0 | 3.46 Comm | 0.023977 | 0.023977 | 0.023977 | 0.0 | 3.17 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.03 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.12 Other | | 0.07388 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 123365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123365 -453.1171 -453.1171 -49.515632 -19.766832 -51.043479 -77.736586 -453.1171 0 123400 -453.11714 -453.11714 -1.4804479 -1.0023633 -0.35354884 -3.0854315 -453.11714 0 123500 -453.11715 -453.11715 -3.5259904 -6.8224125 -4.891012 1.1354531 -453.11715 0 123600 -453.11715 -453.11715 -0.29128459 -0.47436471 -0.5873412 0.18785214 -453.11715 0 123700 -453.11715 -453.11715 0.11321923 0.11935481 0.18935924 0.030943648 -453.11715 0 123800 -453.11715 -453.11715 0.039242178 0.035364413 0.0286995 0.053662619 -453.11715 0 123900 -453.11715 -453.11715 0.079879068 0.086613058 0.062059429 0.090964716 -453.11715 0 124000 -453.11715 -453.11715 0.0093160067 0.0093464265 0.00059827372 0.01800332 -453.11715 0 124100 -453.11715 -453.11715 -0.040470427 -0.045961723 -0.033101493 -0.042348066 -453.11715 0 124200 -453.11715 -453.11715 0.0006212951 0.001686406 -0.00026357188 0.00044105118 -453.11715 0 124218 -453.11715 -453.11715 0.00021931068 -0.00024204777 8.1986017e-05 0.0008179938 -453.11715 0 Loop time of 0.64885 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.117102244 -453.117149376 -453.117149376 Force two-norm initial, final = 0.102923 1.34175e-06 Force max component initial, final = 0.08252 8.68355e-07 Final line search alpha, max atom move = 1 8.68355e-07 Iterations, force evaluations = 853 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53259 | 0.53259 | 0.53259 | 0.0 | 82.08 Neigh | 0.032268 | 0.032268 | 0.032268 | 0.0 | 4.97 Comm | 0.020989 | 0.020989 | 0.020989 | 0.0 | 3.23 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.12 Other | | 0.06208 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 124218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124218 -453.12021 -453.12021 -50.447183 -18.269396 -53.115404 -79.956748 -453.12021 0 124300 -453.12026 -453.12026 -8.804625 -16.156151 -0.63359305 -9.6241305 -453.12026 0 124400 -453.12027 -453.12027 -0.20620195 0.95960767 -0.36532565 -1.2128879 -453.12027 0 124500 -453.12027 -453.12027 -1.1196643 -4.2854021 1.9086803 -0.98227111 -453.12027 0 124600 -453.12027 -453.12027 -0.0011793416 -0.0059587765 0.0072811514 -0.0048603998 -453.12027 0 124700 -453.12027 -453.12027 -0.00738838 -0.073181438 0.11307148 -0.062055179 -453.12027 0 124763 -453.12027 -453.12027 0.022849781 0.0002754311 0.009764681 0.058509231 -453.12027 0 Loop time of 0.449112 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.120214916 -453.120266656 -453.120266656 Force two-norm initial, final = 0.10572 6.5532e-05 Force max component initial, final = 0.0848733 6.2109e-05 Final line search alpha, max atom move = 1 6.2109e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35273 | 0.35273 | 0.35273 | 0.0 | 78.54 Neigh | 0.03825 | 0.03825 | 0.03825 | 0.0 | 8.52 Comm | 0.015363 | 0.015363 | 0.015363 | 0.0 | 3.42 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.11 Other | | 0.04217 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124763 -453.12332 -453.12332 -47.290398 -16.662554 -51.879397 -73.329243 -453.12332 0 124800 -453.12336 -453.12336 -18.93996 -6.0701279 -20.125522 -30.62423 -453.12336 0 124900 -453.12336 -453.12336 2.4339856 5.6005931 1.3793996 0.32196409 -453.12336 0 125000 -453.12336 -453.12336 -0.66435327 -0.62037011 -0.75349214 -0.61919757 -453.12336 0 125012 -453.12336 -453.12336 -0.082484856 -0.10169408 -0.092168654 -0.053591834 -453.12336 0 Loop time of 0.199116 on 1 procs for 249 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 = -453.123321654 -453.1233625 -453.1233625 Force two-norm initial, final = 0.0989908 0.000160852 Force max component initial, final = 0.0778349 0.000107935 Final line search alpha, max atom move = 1 0.000107935 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15538 | 0.15538 | 0.15538 | 0.0 | 78.04 Neigh | 0.018368 | 0.018368 | 0.018368 | 0.0 | 9.22 Comm | 0.0068219 | 0.0068219 | 0.0068219 | 0.0 | 3.43 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.12 Other | | 0.01824 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125012 -453.12638 -453.12638 -46.136026 -15.121084 -52.272729 -71.014265 -453.12638 0 125100 -453.12641 -453.12641 11.871582 3.8924848 0.68456344 31.037698 -453.12641 0 125200 -453.12642 -453.12642 -0.030580445 -0.15055096 -0.23936451 0.29817413 -453.12642 0 125300 -453.12642 -453.12642 0.039501678 -0.050686177 -0.055962219 0.22515343 -453.12642 0 125400 -453.12642 -453.12642 -0.00032147948 -0.0031551547 0.00041628934 0.0017744269 -453.12642 0 125498 -453.12642 -453.12642 -3.1663619e-05 5.3840935e-05 8.1620147e-05 -0.00023045194 -453.12642 0 Loop time of 0.386524 on 1 procs for 486 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 = -453.126378249 -453.126415727 -453.126415727 Force two-norm initial, final = 0.0969694 2.69724e-07 Force max component initial, final = 0.075375 2.44608e-07 Final line search alpha, max atom move = 1 2.44608e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3121 | 0.3121 | 0.3121 | 0.0 | 80.74 Neigh | 0.024106 | 0.024106 | 0.024106 | 0.0 | 6.24 Comm | 0.012808 | 0.012808 | 0.012808 | 0.0 | 3.31 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.12 Other | | 0.037 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 125498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125498 -453.12937 -453.12937 -44.382303 -13.258867 -52.15448 -67.73356 -453.12937 0 125500 -453.12937 -453.12937 -0.55720778 -9.3154106 -2.8493667 10.493154 -453.12937 0 125600 -453.12941 -453.12941 -1.2104894 -0.10906371 -1.9936686 -1.528736 -453.12941 0 125700 -453.12941 -453.12941 -1.9320961 0.64458174 -2.4414018 -3.9994684 -453.12941 0 125800 -453.12941 -453.12941 -0.059343608 -0.067251282 -0.065890553 -0.04488899 -453.12941 0 125814 -453.12941 -453.12941 -0.14107447 -0.18016067 -0.21181649 -0.03124626 -453.12941 0 Loop time of 0.248949 on 1 procs for 316 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 = -453.129372451 -453.129406541 -453.129406541 Force two-norm initial, final = 0.0938183 0.000319189 Force max component initial, final = 0.0718905 0.000224812 Final line search alpha, max atom move = 1 0.000224812 Iterations, force evaluations = 316 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20138 | 0.20138 | 0.20138 | 0.0 | 80.89 Neigh | 0.015114 | 0.015114 | 0.015114 | 0.0 | 6.07 Comm | 0.0082927 | 0.0082927 | 0.0082927 | 0.0 | 3.33 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.12 Other | | 0.02381 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 125814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125814 -453.13228 -453.13228 -42.753768 -11.550203 -52.285002 -64.4261 -453.13228 0 125900 -453.13231 -453.13231 -0.45805713 -0.0093318515 0.15473726 -1.5195768 -453.13231 0 126000 -453.13232 -453.13232 -1.6154266 -4.1285105 0.15427562 -0.87204493 -453.13232 0 126100 -453.13232 -453.13232 0.049700249 0.17231987 0.084671453 -0.10789058 -453.13232 0 126200 -453.13232 -453.13232 -0.16564767 -0.22574454 -0.10831268 -0.16288579 -453.13232 0 126300 -453.13232 -453.13232 -0.0072855617 -0.0033245208 -0.006082097 -0.012450067 -453.13232 0 126400 -453.13232 -453.13232 -0.00030948014 -0.00024598783 -0.00033131242 -0.00035114018 -453.13232 0 126417 -453.13232 -453.13232 6.7892604e-06 -1.6345779e-05 -1.8379873e-05 5.5093433e-05 -453.13232 0 Loop time of 0.483948 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.132284415 -453.132315622 -453.132315622 Force two-norm initial, final = 0.0908848 1.23613e-07 Force max component initial, final = 0.0683779 5.84737e-08 Final line search alpha, max atom move = 1 5.84737e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3892 | 0.3892 | 0.3892 | 0.0 | 80.42 Neigh | 0.031404 | 0.031404 | 0.031404 | 0.0 | 6.49 Comm | 0.016119 | 0.016119 | 0.016119 | 0.0 | 3.33 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.11 Other | | 0.04654 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 82 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 : 126417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126417 -453.1351 -453.1351 -40.718343 -9.3422593 -51.92269 -60.890081 -453.1351 0 126500 -453.13512 -453.13512 0.3477668 0.94736849 0.62919679 -0.53326489 -453.13512 0 126600 -453.13512 -453.13512 0.33109493 0.48497369 0.20554724 0.30276385 -453.13512 0 126700 -453.13512 -453.13512 -0.087968094 -0.20301779 0.0017939474 -0.062680441 -453.13512 0 126800 -453.13512 -453.13512 -0.032965072 -0.040732497 -0.023603709 -0.03455901 -453.13512 0 126900 -453.13512 -453.13512 0.00085749386 -0.00050383099 -0.00011596823 0.0031922808 -453.13512 0 127000 -453.13512 -453.13512 7.0896939e-06 -0.00026217111 0.00013256704 0.00015087315 -453.13512 0 127100 -453.13512 -453.13512 -1.7109962e-05 0.0001357886 -0.00011512338 -7.1995099e-05 -453.13512 0 127200 -453.13512 -453.13512 -2.1802879e-07 3.3561739e-06 3.9846892e-06 -7.9949495e-06 -453.13512 0 127300 -453.13512 -453.13512 -3.3902516e-07 -3.325529e-07 -2.9089567e-07 -3.9362692e-07 -453.13512 0 127400 -453.13512 -453.13512 1.1595677e-07 2.38872e-07 1.329568e-07 -2.3958508e-08 -453.13512 0 127407 -453.13512 -453.13512 -1.4097616e-07 -2.3326616e-07 -6.4056237e-08 -1.2560608e-07 -453.13512 0 Loop time of 0.788562 on 1 procs for 990 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 = -453.135095551 -453.135123763 -453.135123763 Force two-norm initial, final = 0.0874479 2.92118e-10 Force max component initial, final = 0.0646232 2.47553e-10 Final line search alpha, max atom move = 1 2.47553e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66309 | 0.66309 | 0.66309 | 0.0 | 84.09 Neigh | 0.01822 | 0.01822 | 0.01822 | 0.0 | 2.31 Comm | 0.025168 | 0.025168 | 0.025168 | 0.0 | 3.19 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.12 Other | | 0.08096 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 127407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127407 -453.13779 -453.13779 -38.670896 -7.1740496 -51.682764 -57.155876 -453.13779 0 127500 -453.13781 -453.13781 -0.35445371 -0.0013787274 0.15168865 -1.213671 -453.13781 0 127600 -453.13781 -453.13781 0.79983297 -0.051897492 2.034634 0.41676242 -453.13781 0 127700 -453.13781 -453.13781 -0.00052360688 0.015488297 -0.048683494 0.031624376 -453.13781 0 127800 -453.13781 -453.13781 0.0031800262 0.00097546137 -0.0012175824 0.0097821996 -453.13781 0 127900 -453.13781 -453.13781 -8.8003482e-05 -9.3381557e-05 -7.32983e-05 -9.7330589e-05 -453.13781 0 128000 -453.13781 -453.13781 6.9503819e-07 2.2693912e-06 1.8682235e-06 -2.0525001e-06 -453.13781 0 128100 -453.13781 -453.13781 4.4835408e-08 2.7934365e-08 -5.8837641e-10 1.0716023e-07 -453.13781 0 128155 -453.13781 -453.13781 8.3294436e-09 1.15175e-08 9.2813979e-09 4.1894325e-09 -453.13781 0 Loop time of 0.588059 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 = -453.13778622 -453.137811705 -453.137811705 Force two-norm initial, final = 0.0840296 1.74037e-11 Force max component initial, final = 0.0606584 1.22226e-11 Final line search alpha, max atom move = 1 1.22226e-11 Iterations, force evaluations = 748 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48737 | 0.48737 | 0.48737 | 0.0 | 82.88 Neigh | 0.022182 | 0.022182 | 0.022182 | 0.0 | 3.77 Comm | 0.018998 | 0.018998 | 0.018998 | 0.0 | 3.23 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.12 Other | | 0.0587 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128155 -453.14034 -453.14034 -36.459185 -4.865842 -51.348978 -53.162735 -453.14034 0 128200 -453.14036 -453.14036 -0.47575476 0.90235829 1.5660122 -3.8956348 -453.14036 0 128300 -453.14036 -453.14036 0.87289714 0.90112577 0.96233274 0.75523293 -453.14036 0 128400 -453.14036 -453.14036 -0.12110225 -0.075402661 -0.15835505 -0.12954904 -453.14036 0 128500 -453.14036 -453.14036 -0.023827071 -0.019580694 -0.01105187 -0.040848649 -453.14036 0 128600 -453.14036 -453.14036 4.2281172e-06 -5.4478799e-06 5.4854299e-05 -3.6722067e-05 -453.14036 0 128700 -453.14036 -453.14036 -1.038156e-08 -6.0515502e-08 3.7767918e-08 -8.3970954e-09 -453.14036 0 128800 -453.14036 -453.14036 -6.8746703e-08 -7.2688579e-08 -5.480805e-08 -7.8743479e-08 -453.14036 0 128844 -453.14036 -453.14036 3.6084925e-08 5.1045462e-08 4.5326414e-08 1.18829e-08 -453.14036 0 Loop time of 0.532786 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.140337206 -453.14036005 -453.14036005 Force two-norm initial, final = 0.0804461 9.07599e-11 Force max component initial, final = 0.0564192 5.41694e-11 Final line search alpha, max atom move = 1 5.41694e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44123 | 0.44123 | 0.44123 | 0.0 | 82.82 Neigh | 0.020485 | 0.020485 | 0.020485 | 0.0 | 3.84 Comm | 0.017311 | 0.017311 | 0.017311 | 0.0 | 3.25 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.12 Other | | 0.05299 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 128844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128844 -453.14273 -453.14273 -34.063449 -2.4185161 -50.909812 -48.86202 -453.14273 0 128900 -453.14275 -453.14275 -2.7034341 0.79700139 2.0146233 -10.921927 -453.14275 0 129000 -453.14275 -453.14275 0.24981297 0.26933884 0.27458354 0.20551652 -453.14275 0 129100 -453.14275 -453.14275 -0.079472711 -0.042890924 -0.052266883 -0.14326033 -453.14275 0 129200 -453.14275 -453.14275 0.00044358617 -0.020417426 0.017169255 0.0045789292 -453.14275 0 129300 -453.14275 -453.14275 -1.5318919e-05 0.00043865663 -0.00040744137 -7.7172017e-05 -453.14275 0 129400 -453.14275 -453.14275 -1.2294689e-07 -3.7443235e-07 -3.6573127e-07 3.7132293e-07 -453.14275 0 129500 -453.14275 -453.14275 -2.9842414e-08 -2.954442e-08 -6.69292e-08 6.9463785e-09 -453.14275 0 129535 -453.14275 -453.14275 6.1671108e-08 3.1720778e-08 4.4079076e-08 1.0921347e-07 -453.14275 0 Loop time of 0.531683 on 1 procs for 691 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 = -453.142729027 -453.142749278 -453.142749278 Force two-norm initial, final = 0.0766937 1.32077e-10 Force max component initial, final = 0.054027 1.15902e-10 Final line search alpha, max atom move = 1 1.15902e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44701 | 0.44701 | 0.44701 | 0.0 | 84.07 Neigh | 0.013504 | 0.013504 | 0.013504 | 0.0 | 2.54 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 3.20 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.12 Other | | 0.05339 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 129535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129535 -453.14495 -453.14495 -42.123267 -7.1377612 -52.346076 -66.885963 -453.14495 0 129600 -453.14497 -453.14497 -2.1265804 1.5604278 3.0703561 -11.010525 -453.14497 0 129700 -453.14498 -453.14498 0.18603616 -0.030482992 0.31619334 0.27239812 -453.14498 0 129800 -453.14498 -453.14498 0.11423984 0.29615082 -0.09031746 0.13688615 -453.14498 0 129900 -453.14498 -453.14498 -0.15156211 -0.083106957 -0.11834162 -0.25323776 -453.14498 0 130000 -453.14498 -453.14498 0.00023446641 0.00074396192 -0.0001641627 0.00012360001 -453.14498 0 130100 -453.14498 -453.14498 6.7175922e-06 0.00023967285 -0.00013529901 -8.4221065e-05 -453.14498 0 130200 -453.14498 -453.14498 9.8321588e-07 1.5923194e-06 7.0576073e-07 6.5156755e-07 -453.14498 0 130279 -453.14498 -453.14498 -5.7080082e-07 3.4893034e-07 -9.4399616e-07 -1.1173366e-06 -453.14498 0 Loop time of 0.59745 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.144948307 -453.144975356 -453.144975356 Force two-norm initial, final = 0.0921266 1.59995e-09 Force max component initial, final = 0.0709799 1.18574e-09 Final line search alpha, max atom move = 1 1.18574e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50266 | 0.50266 | 0.50266 | 0.0 | 84.13 Neigh | 0.013284 | 0.013284 | 0.013284 | 0.0 | 2.22 Comm | 0.018972 | 0.018972 | 0.018972 | 0.0 | 3.18 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.12 Other | | 0.0617 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771 ave 3771 max 3771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 130279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130279 -453.14679 -453.14679 50.680267 56.862134 -34.886562 130.06523 -453.14679 0 130300 -453.14691 -453.14691 -6.1148876 -4.6176124 -2.0099933 -11.717057 -453.14691 0 130400 -453.14692 -453.14692 6.6778522 4.3950571 3.1973571 12.441143 -453.14692 0 130500 -453.14692 -453.14692 0.47492063 -1.6884971 -0.28624251 3.3995015 -453.14692 0 130600 -453.14692 -453.14692 0.82691628 0.50870263 0.34007654 1.6319697 -453.14692 0 130700 -453.14692 -453.14692 -1.7051977 -2.5546631 -2.9637381 0.40280822 -453.14692 0 130800 -453.14692 -453.14692 0.12868618 0.04404333 0.0016009017 0.34041431 -453.14692 0 130900 -453.14692 -453.14692 -1.2771266 1.1338979 -3.8178105 -1.1474672 -453.14692 0 131000 -453.14692 -453.14692 0.0090808488 0.011480451 0.015610451 0.0001516445 -453.14692 0 131100 -453.14692 -453.14692 -0.00049126924 0.019588279 -0.0083539869 -0.012708099 -453.14692 0 131200 -453.14692 -453.14692 8.730055e-05 -6.5265708e-06 0.00021066813 5.7760091e-05 -453.14692 0 131300 -453.14692 -453.14692 4.4005515e-07 5.5569953e-07 3.4798727e-07 4.1647864e-07 -453.14692 0 131400 -453.14692 -453.14692 -6.8511806e-08 2.4229319e-07 -3.7937043e-07 -6.8458176e-08 -453.14692 0 131463 -453.14692 -453.14692 -4.4157095e-09 -3.8694507e-09 -5.2816689e-09 -4.0960089e-09 -453.14692 0 Loop time of 0.942147 on 1 procs for 1184 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 = -453.14678974 -453.146924764 -453.146924764 Force two-norm initial, final = 0.160133 1.2256e-11 Force max component initial, final = 0.138023 5.60517e-12 Final line search alpha, max atom move = 1 5.60517e-12 Iterations, force evaluations = 1184 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77579 | 0.77579 | 0.77579 | 0.0 | 82.34 Neigh | 0.040245 | 0.040245 | 0.040245 | 0.0 | 4.27 Comm | 0.031097 | 0.031097 | 0.031097 | 0.0 | 3.30 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.03 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.12 Other | | 0.09365 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131463 -453.1484 -453.1484 7.2608593 27.422853 -42.481476 36.8412 -453.1484 0 131500 -453.14845 -453.14845 11.655332 13.744655 16.452006 4.7693347 -453.14845 0 131600 -453.14846 -453.14846 1.2207435 1.6418867 1.7737834 0.24656032 -453.14846 0 131700 -453.14846 -453.14846 -8.5114865 -9.2824587 -5.167273 -11.084728 -453.14846 0 131800 -453.14846 -453.14846 -1.8810287 -2.4437541 -1.8663983 -1.3329337 -453.14846 0 131900 -453.14846 -453.14846 1.1920731 0.64043226 0.68921139 2.2465757 -453.14846 0 132000 -453.14846 -453.14846 0.37256632 0.3980012 0.51290681 0.20679093 -453.14846 0 132100 -453.14846 -453.14846 -0.18541827 -0.14402494 -0.14244469 -0.26978518 -453.14846 0 132200 -453.14846 -453.14846 -0.01163704 -0.013302193 -0.011828358 -0.0097805703 -453.14846 0 132300 -453.14846 -453.14846 -0.00067061752 -0.001264788 0.00049871086 -0.0012457754 -453.14846 0 132400 -453.14846 -453.14846 -7.4437231e-06 5.1704141e-06 -1.4985785e-05 -1.2515798e-05 -453.14846 0 132433 -453.14846 -453.14846 0.00011168742 6.7994764e-05 0.00015330461 0.0001137629 -453.14846 0 Loop time of 0.75402 on 1 procs for 970 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 = -453.148404901 -453.148464098 -453.148464098 Force two-norm initial, final = 0.0691087 2.15504e-07 Force max component initial, final = 0.0450811 1.62696e-07 Final line search alpha, max atom move = 1 1.62696e-07 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60729 | 0.60729 | 0.60729 | 0.0 | 80.54 Neigh | 0.047833 | 0.047833 | 0.047833 | 0.0 | 6.34 Comm | 0.025386 | 0.025386 | 0.025386 | 0.0 | 3.37 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.03 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.11 Other | | 0.07243 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 122 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132433 -453.14971 -453.14971 -8.8585439 17.293614 -44.895211 1.0259654 -453.14971 0 132500 -453.14976 -453.14976 -0.86717253 0.31644985 -5.0063939 2.0884265 -453.14976 0 132600 -453.14977 -453.14977 0.9800186 1.1953097 1.2034428 0.54130322 -453.14977 0 132700 -453.14977 -453.14977 -2.2952517 -0.12056404 -8.3606494 1.5954584 -453.14977 0 132800 -453.14977 -453.14977 -2.9631525 -0.65828305 -7.6995449 -0.53162946 -453.14977 0 132900 -453.14977 -453.14977 0.85571116 0.70638357 1.2089854 0.65176452 -453.14977 0 133000 -453.14977 -453.14977 0.13756953 -0.3623715 -1.0084577 1.7835378 -453.14977 0 133100 -453.14977 -453.14977 0.00049290086 -0.00059868542 -0.0003791739 0.0024565619 -453.14977 0 133200 -453.14977 -453.14977 6.2178158e-05 4.8872848e-05 0.0001909259 -5.3264277e-05 -453.14977 0 133300 -453.14977 -453.14977 -2.778281e-07 -3.645407e-07 -6.2707282e-07 1.5812922e-07 -453.14977 0 133400 -453.14977 -453.14977 5.2611652e-08 2.0176369e-08 8.0823317e-08 5.6835268e-08 -453.14977 0 133491 -453.14977 -453.14977 3.2204523e-10 -2.7833571e-09 -4.1646296e-10 4.1659557e-09 -453.14977 0 Loop time of 0.823956 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.149705756 -453.149774739 -453.149774739 Force two-norm initial, final = 0.0539331 7.15863e-12 Force max component initial, final = 0.0476431 4.42107e-12 Final line search alpha, max atom move = 1 4.42107e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65757 | 0.65757 | 0.65757 | 0.0 | 79.81 Neigh | 0.059058 | 0.059058 | 0.059058 | 0.0 | 7.17 Comm | 0.027767 | 0.027767 | 0.027767 | 0.0 | 3.37 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.11 Other | | 0.07842 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 149 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133491 -453.15052 -453.15052 82.401963 78.714849 -26.181553 194.67259 -453.15052 0 133500 -453.15065 -453.15065 16.386861 7.2028461 2.1409108 39.816826 -453.15065 0 133600 -453.15071 -453.15071 -2.2939346 -4.3677206 -5.1036324 2.5895493 -453.15071 0 133700 -453.15072 -453.15072 -0.77093104 -1.6146401 -2.1421403 1.4439874 -453.15072 0 133800 -453.15072 -453.15072 0.52099644 0.79156976 0.39990941 0.37151015 -453.15072 0 133900 -453.15072 -453.15072 -0.3237819 -0.55866908 -0.33398005 -0.07869657 -453.15072 0 133999 -453.15072 -453.15072 0.1009739 0.083090714 0.10227785 0.11755313 -453.15072 0 Loop time of 0.457105 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.150521321 -453.150717442 -453.150717442 Force two-norm initial, final = 0.227379 0.000201418 Force max component initial, final = 0.206581 0.000124735 Final line search alpha, max atom move = 1 0.000124735 Iterations, force evaluations = 508 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32375 | 0.32375 | 0.32375 | 0.0 | 70.83 Neigh | 0.076433 | 0.076433 | 0.076433 | 0.0 | 16.72 Comm | 0.01731 | 0.01731 | 0.01731 | 0.0 | 3.79 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.10 Other | | 0.03907 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 193 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133999 -453.15111 -453.15111 -7.5879392 18.515788 -42.835238 1.5556322 -453.15111 0 134000 -453.15111 -453.15111 27.258253 37.534379 15.674803 28.565577 -453.15111 0 134100 -453.15112 -453.15112 -0.41475141 -0.20657364 -0.35328788 -0.68439271 -453.15112 0 134200 -453.15112 -453.15112 1.0517428 1.3597581 1.0901296 0.70534083 -453.15112 0 134300 -453.15112 -453.15112 -1.7809739 -2.7380639 -2.5305802 -0.0742777 -453.15112 0 134400 -453.15113 -453.15113 -0.4465844 -0.3213249 -2.2856414 1.2672131 -453.15113 0 134500 -453.15113 -453.15113 5.1175163 7.703369 13.21318 -5.5640003 -453.15113 0 134600 -453.15114 -453.15114 1.3792777 0.56376423 3.2341459 0.33992308 -453.15114 0 134700 -453.15114 -453.15114 0.16944355 0.79981416 0.58716968 -0.87865318 -453.15114 0 134800 -453.15114 -453.15114 1.3091874 0.057322995 5.1760696 -1.3058305 -453.15114 0 134900 -453.15114 -453.15114 2.2608551 1.8091093 3.3369731 1.6364828 -453.15114 0 135000 -453.15114 -453.15114 0.010682947 -0.0031062553 -0.25056684 0.28572194 -453.15114 0 135100 -453.15114 -453.15114 -0.0075975372 0.015558258 -0.015786928 -0.022563941 -453.15114 0 135200 -453.15114 -453.15114 -0.0032782303 0.0084400448 -0.013400146 -0.0048745893 -453.15114 0 135300 -453.15114 -453.15114 0.00029435529 -0.00093772759 0.00032577788 0.0014950156 -453.15114 0 135400 -453.15114 -453.15114 0.00011250626 -2.1188936e-05 0.00016938452 0.00018932318 -453.15114 0 135500 -453.15114 -453.15114 4.9029073e-06 6.6817946e-06 1.1646518e-05 -3.6195902e-06 -453.15114 0 135600 -453.15114 -453.15114 -1.8274174e-07 -2.077661e-07 -2.8428781e-07 -5.61713e-08 -453.15114 0 135676 -453.15114 -453.15114 -1.3727238e-07 -2.2270262e-07 -1.2396016e-07 -6.5154364e-08 -453.15114 0 Loop time of 1.2578 on 1 procs for 1677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.151113977 -453.15114108 -453.15114108 Force two-norm initial, final = 0.0506919 2.80985e-10 Force max component initial, final = 0.0454574 2.36309e-10 Final line search alpha, max atom move = 1 2.36309e-10 Iterations, force evaluations = 1677 3354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0349 | 1.0349 | 1.0349 | 0.0 | 82.27 Neigh | 0.05602 | 0.05602 | 0.05602 | 0.0 | 4.45 Comm | 0.04136 | 0.04136 | 0.04136 | 0.0 | 3.29 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.03 Modify | 0.0015883 | 0.0015883 | 0.0015883 | 0.0 | 0.13 Other | | 0.1236 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135676 -453.15184 -453.15184 -90.599179 -34.039626 -59.622756 -178.13515 -453.15184 0 135700 -453.15198 -453.15198 -44.099331 -53.870935 -58.75181 -19.675248 -453.15198 0 135800 -453.15205 -453.15205 0.94827005 8.0142428 10.07685 -15.246283 -453.15205 0 135900 -453.15207 -453.15207 3.5316036 4.5978363 5.0699978 0.92697681 -453.15207 0 136000 -453.15207 -453.15207 -9.4424329 2.0038592 -4.338366 -25.992792 -453.15207 0 136100 -453.15207 -453.15207 5.3718642 6.652632 7.1930551 2.2699056 -453.15207 0 136200 -453.15207 -453.15207 -0.25326504 2.4630186 0.18471377 -3.4075275 -453.15207 0 136300 -453.15208 -453.15208 1.2256319 -0.6882189 0.41874302 3.9463716 -453.15208 0 136400 -453.15208 -453.15208 0.00086836415 0.0028773511 0.003645498 -0.0039177566 -453.15208 0 136500 -453.15208 -453.15208 0.00081271498 0.0031933835 -0.0018251985 0.00106996 -453.15208 0 136600 -453.15208 -453.15208 0.0019663987 0.0031362718 0.00070068444 0.0020622398 -453.15208 0 136685 -453.15208 -453.15208 -0.00030804549 -0.00037077149 -0.0002120136 -0.00034135138 -453.15208 0 Loop time of 0.819011 on 1 procs for 1009 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.15183767 -453.152076674 -453.152076674 Force two-norm initial, final = 0.204782 5.87196e-07 Force max component initial, final = 0.189029 3.93386e-07 Final line search alpha, max atom move = 1 3.93386e-07 Iterations, force evaluations = 1009 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62189 | 0.62189 | 0.62189 | 0.0 | 75.93 Neigh | 0.092622 | 0.092622 | 0.092622 | 0.0 | 11.31 Comm | 0.02931 | 0.02931 | 0.02931 | 0.0 | 3.58 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.11 Other | | 0.0741 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 240 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136685 -453.15278 -453.15278 -13.691405 18.889512 -44.016872 -15.946854 -453.15278 0 136700 -453.15283 -453.15283 93.766477 103.38843 84.392132 93.518866 -453.15283 0 136800 -453.15287 -453.15287 -0.54503028 2.3595697 3.2391546 -7.2338151 -453.15287 0 136900 -453.15287 -453.15287 1.753694 2.1959274 3.7312925 -0.66613802 -453.15287 0 137000 -453.15288 -453.15288 0.83488297 1.1260272 1.1542527 0.22436902 -453.15288 0 137100 -453.15288 -453.15288 8.1797968 7.5019458 6.9353668 10.102078 -453.15288 0 137200 -453.15288 -453.15288 1.3921856 3.5458883 -3.2656974 3.8963658 -453.15288 0 137300 -453.15288 -453.15288 0.034415305 -0.7096244 -0.97147999 1.7843503 -453.15288 0 137400 -453.15288 -453.15288 -4.4961272 -3.9312788 -1.7132574 -7.8438454 -453.15288 0 137500 -453.15288 -453.15288 0.99711006 1.313603 -0.1585483 1.8362755 -453.15288 0 137600 -453.15288 -453.15288 -0.017624543 0.0077755862 -0.00051986412 -0.06012935 -453.15288 0 137700 -453.15288 -453.15288 -0.0063551284 -0.0036460816 -0.0054730695 -0.009946234 -453.15288 0 137800 -453.15288 -453.15288 0.0055004446 0.0050172113 0.0052863696 0.006197753 -453.15288 0 137900 -453.15288 -453.15288 0.00010420227 -0.000113355 2.4159773e-05 0.00040180203 -453.15288 0 138000 -453.15288 -453.15288 6.3235107e-07 2.5230487e-06 2.9596324e-07 -9.2195867e-07 -453.15288 0 138100 -453.15288 -453.15288 9.3705245e-09 -6.1658015e-07 5.3564281e-07 1.0904891e-07 -453.15288 0 138200 -453.15288 -453.15288 3.8975798e-08 4.4989728e-08 3.1350719e-08 4.0586947e-08 -453.15288 0 138240 -453.15288 -453.15288 6.202866e-10 3.1592083e-09 -6.9278038e-10 -6.0556811e-10 -453.15288 0 Loop time of 1.18929 on 1 procs for 1555 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 = -453.152783219 -453.15288124 -453.15288124 Force two-norm initial, final = 0.0568887 6.75984e-12 Force max component initial, final = 0.0467046 3.352e-12 Final line search alpha, max atom move = 1 3.352e-12 Iterations, force evaluations = 1555 3127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9537 | 0.9537 | 0.9537 | 0.0 | 80.19 Neigh | 0.080262 | 0.080262 | 0.080262 | 0.0 | 6.75 Comm | 0.039886 | 0.039886 | 0.039886 | 0.0 | 3.35 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.02 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.11 Other | | 0.1138 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 202 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138240 -453.15345 -453.15345 -49.746081 -3.5024537 -50.904221 -94.831569 -453.15345 0 138300 -453.15356 -453.15356 2.2907796 -2.744262 -0.73330414 10.349905 -453.15356 0 138400 -453.15364 -453.15364 50.223284 50.31684 50.050663 50.302349 -453.15364 0 138500 -453.15367 -453.15367 -10.8706 -15.272045 -12.171939 -5.167815 -453.15367 0 138600 -453.15371 -453.15371 1.9271408 2.9793496 1.2953024 1.5067703 -453.15371 0 138700 -453.15371 -453.15371 -2.5087257 -1.3145887 -1.0186526 -5.1929358 -453.15371 0 138800 -453.15371 -453.15371 -0.53755588 0.26492758 -0.21255934 -1.6650359 -453.15371 0 138900 -453.15372 -453.15372 -13.320726 -6.3363494 -17.603506 -16.022323 -453.15372 0 139000 -453.15372 -453.15372 -0.027732515 -0.02259634 -0.021693808 -0.038907398 -453.15372 0 139100 -453.15372 -453.15372 -0.0096560882 -0.0095838089 -0.01538349 -0.0040009662 -453.15372 0 139186 -453.15372 -453.15372 -0.0023746537 -0.0014932855 -0.0023705031 -0.0032601724 -453.15372 0 Loop time of 0.885092 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 = -453.153453737 -453.153717953 -453.153717953 Force two-norm initial, final = 0.11546 5.4316e-06 Force max component initial, final = 0.100622 3.45979e-06 Final line search alpha, max atom move = 1 3.45979e-06 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59956 | 0.59956 | 0.59956 | 0.0 | 67.74 Neigh | 0.1767 | 0.1767 | 0.1767 | 0.0 | 19.96 Comm | 0.034582 | 0.034582 | 0.034582 | 0.0 | 3.91 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.09 Other | | 0.07328 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 450 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139186 -453.15474 -453.15474 -51.136225 -0.93953312 -51.957752 -100.51139 -453.15474 0 139200 -453.15477 -453.15477 -20.157345 -45.761902 -53.242337 38.532206 -453.15477 0 139300 -453.15482 -453.15482 -22.919675 -27.323278 -23.365182 -18.070564 -453.15482 0 139400 -453.15483 -453.15483 -1.2632774 -1.4135253 -1.5411562 -0.8351508 -453.15483 0 139500 -453.15483 -453.15483 -1.6271717 2.5962279 -0.49160219 -6.9861407 -453.15483 0 139600 -453.15483 -453.15483 -1.4387507 -1.9420174 0.20694267 -2.5811772 -453.15483 0 139700 -453.15483 -453.15483 -0.88425199 -1.0163179 -0.32597375 -1.3104644 -453.15483 0 139800 -453.15483 -453.15483 -0.0027738924 -0.0069567265 0.00055123992 -0.0019161905 -453.15483 0 139900 -453.15483 -453.15483 -0.043915105 -0.06387721 -0.043452286 -0.02441582 -453.15483 0 140000 -453.15483 -453.15483 -0.006084952 -0.0058955708 -0.0042828779 -0.0080764073 -453.15483 0 140100 -453.15483 -453.15483 -2.1932173e-06 -1.0148907e-06 -1.3626013e-07 -5.4285011e-06 -453.15483 0 140200 -453.15483 -453.15483 -5.8902091e-08 -5.7585816e-08 -6.8970042e-08 -5.0150414e-08 -453.15483 0 140300 -453.15483 -453.15483 -3.7199302e-09 -8.1299341e-09 -5.8605865e-09 2.83073e-09 -453.15483 0 140345 -453.15483 -453.15483 4.2075487e-08 2.2886147e-08 4.2628629e-08 6.0711684e-08 -453.15483 0 Loop time of 0.941462 on 1 procs for 1159 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 = -453.154740714 -453.154829426 -453.154829426 Force two-norm initial, final = 0.121424 8.44081e-11 Force max component initial, final = 0.106635 6.44147e-11 Final line search alpha, max atom move = 1 6.44147e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.738 | 0.738 | 0.738 | 0.0 | 78.39 Neigh | 0.079454 | 0.079454 | 0.079454 | 0.0 | 8.44 Comm | 0.032511 | 0.032511 | 0.032511 | 0.0 | 3.45 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.12 Other | | 0.09017 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 188 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140345 -453.1558 -453.1558 -36.184852 10.77526 -48.555962 -70.773853 -453.1558 0 140400 -453.15583 -453.15583 14.165495 17.696706 14.450431 10.34935 -453.15583 0 140500 -453.15583 -453.15583 0.25550824 1.1225043 1.2334687 -1.5894483 -453.15583 0 140600 -453.15583 -453.15583 0.40010923 -0.15747529 0.83955525 0.51824773 -453.15583 0 140700 -453.15583 -453.15583 -0.00026218696 0.071738276 -0.28571715 0.21319231 -453.15583 0 140800 -453.15583 -453.15583 0.11318 0.10986497 0.17515196 0.054523075 -453.15583 0 140827 -453.15583 -453.15583 0.0011819591 -0.00057712377 0.0096036427 -0.0054806415 -453.15583 0 Loop time of 0.390031 on 1 procs for 482 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.155796776 -453.15583295 -453.15583295 Force two-norm initial, final = 0.0927066 2.11053e-05 Force max component initial, final = 0.075082 1.01881e-05 Final line search alpha, max atom move = 1 1.01881e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30528 | 0.30528 | 0.30528 | 0.0 | 78.27 Neigh | 0.033126 | 0.033126 | 0.033126 | 0.0 | 8.49 Comm | 0.013657 | 0.013657 | 0.013657 | 0.0 | 3.50 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.11 Other | | 0.03743 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 140827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140827 -453.1566 -453.1566 -24.394319 19.917965 -45.489189 -47.611733 -453.1566 0 140900 -453.15661 -453.15661 -0.94087814 -1.9574721 0.30386238 -1.1690247 -453.15661 0 141000 -453.15661 -453.15661 -0.01544397 -0.10762612 0.013071665 0.048222546 -453.15661 0 141100 -453.15661 -453.15661 -0.112455 -0.07575716 -0.18619969 -0.075408166 -453.15661 0 141200 -453.15661 -453.15661 -0.023143997 0.16264971 -0.063333598 -0.16874811 -453.15661 0 141300 -453.15661 -453.15661 -0.01329243 -0.024468356 -0.010556435 -0.0048524977 -453.15661 0 141400 -453.15661 -453.15661 0.0015133955 0.0044945832 0.0036227587 -0.0035771555 -453.15661 0 141460 -453.15661 -453.15661 -0.0018652566 -0.0013767875 -0.0032329932 -0.00098598907 -453.15661 0 Loop time of 0.469641 on 1 procs for 633 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 = -453.1565976 -453.156614426 -453.156614426 Force two-norm initial, final = 0.0735694 3.88483e-06 Force max component initial, final = 0.0505085 3.42971e-06 Final line search alpha, max atom move = 1 3.42971e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39549 | 0.39549 | 0.39549 | 0.0 | 84.21 Neigh | 0.011091 | 0.011091 | 0.011091 | 0.0 | 2.36 Comm | 0.014917 | 0.014917 | 0.014917 | 0.0 | 3.18 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.12 Other | | 0.04745 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 141460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141460 -453.1571 -453.1571 -13.994928 27.848237 -42.541719 -27.291302 -453.1571 0 141500 -453.1571 -453.1571 3.3612404 -1.5637792 6.7717379 4.8757623 -453.1571 0 141600 -453.15711 -453.15711 -12.251872 -11.932955 -10.459864 -14.362798 -453.15711 0 141700 -453.15711 -453.15711 -0.74083715 0.15140908 -1.9781845 -0.39573605 -453.15711 0 141800 -453.15711 -453.15711 -0.14031741 -0.069568253 -0.22604868 -0.12533529 -453.15711 0 141900 -453.15711 -453.15711 0.011693166 -0.0094245096 0.021627953 0.022876056 -453.15711 0 142000 -453.15711 -453.15711 0.001970246 0.00082965876 0.0062157719 -0.0011346927 -453.15711 0 142100 -453.15711 -453.15711 0.0033980214 0.0021347619 0.0037701789 0.0042891235 -453.15711 0 142141 -453.15711 -453.15711 -3.3064574e-05 -3.2170007e-05 -9.0625875e-06 -5.7961128e-05 -453.15711 0 Loop time of 0.487097 on 1 procs for 681 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 = -453.157098018 -453.157105782 -453.157105782 Force two-norm initial, final = 0.0615188 1.3453e-07 Force max component initial, final = 0.0451292 6.14872e-08 Final line search alpha, max atom move = 1 6.14872e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41583 | 0.41583 | 0.41583 | 0.0 | 85.37 Neigh | 0.0057702 | 0.0057702 | 0.0057702 | 0.0 | 1.18 Comm | 0.015421 | 0.015421 | 0.015421 | 0.0 | 3.17 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.12 Other | | 0.04936 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 142141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142141 -453.15726 -453.15726 -4.2482737 35.118717 -39.560131 -8.3034067 -453.15726 0 142200 -453.15726 -453.15726 0.76946294 0.7131069 0.94925068 0.64603124 -453.15726 0 142300 -453.15726 -453.15726 1.1163274 1.3007769 1.0517881 0.99641729 -453.15726 0 142400 -453.15726 -453.15726 0.062429585 0.18028739 -0.0029680778 0.0099694452 -453.15726 0 142500 -453.15726 -453.15726 0.00086180323 -0.023495756 0.19422998 -0.16814882 -453.15726 0 142600 -453.15726 -453.15726 -0.096538938 -0.24687817 -0.06420123 0.021462587 -453.15726 0 142700 -453.15726 -453.15726 -0.00014127453 -0.00021760672 -0.00011070973 -9.5507137e-05 -453.15726 0 142800 -453.15726 -453.15726 1.2526796e-05 3.4362534e-06 2.1119538e-05 1.3024596e-05 -453.15726 0 142900 -453.15726 -453.15726 -2.1662469e-06 -2.4546411e-06 -1.85575e-06 -2.1883495e-06 -453.15726 0 142991 -453.15726 -453.15726 -1.6638136e-08 -1.6089623e-08 -1.3198792e-08 -2.0625995e-08 -453.15726 0 Loop time of 0.64518 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.157258156 -453.157262278 -453.157262278 Force two-norm initial, final = 0.0569334 3.90901e-11 Force max component initial, final = 0.0419658 2.18804e-11 Final line search alpha, max atom move = 1 2.18804e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55414 | 0.55414 | 0.55414 | 0.0 | 85.89 Neigh | 0.0019479 | 0.0019479 | 0.0019479 | 0.0 | 0.30 Comm | 0.0203 | 0.0203 | 0.0203 | 0.0 | 3.15 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.12 Other | | 0.06787 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 2 All done Total wall time: 0:01:53 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.88486 3.88486 3.88486 Created orthogonal box = (0 0 0) to (4.75796 2.74701 130.09) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.34395 5.49402 6.72877 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 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -452.64224 -452.64224 3114.6964 817.42842 817.42842 7709.2324 -452.64224 0 100 -453.07051 -453.07051 -1623.9492 -1307.0211 -1307.0446 -2257.7818 -453.07051 0 200 -453.07943 -453.07943 -65.618847 -38.498538 -50.075185 -108.28282 -453.07943 0 300 -453.0803 -453.0803 -4.6619132 8.7560994 -12.016963 -10.724876 -453.0803 0 400 -453.08039 -453.08039 3.7030855 3.0866974 0.60794356 7.4146156 -453.08039 0 500 -453.08042 -453.08042 2.2991314 3.2077561 -0.58690526 4.2765435 -453.08042 0 600 -453.08042 -453.08042 -3.4112854 -4.0824304 -3.9638404 -2.1875852 -453.08042 0 700 -453.08042 -453.08042 -0.10522814 -1.6118786 0.68417812 0.61201603 -453.08042 0 800 -453.08043 -453.08043 0.052661982 -0.12115249 0.090230157 0.18890828 -453.08043 0 900 -453.08043 -453.08043 -0.9549145 -1.6258748 -0.76181094 -0.47705779 -453.08043 0 1000 -453.39535 -453.39535 107.25338 126.19638 63.893884 131.66987 -453.39535 0 1100 -453.41356 -453.41356 -866.44791 -1363.2112 -605.73551 -630.39702 -453.41356 0 1200 -453.42906 -453.42906 224.28489 121.54558 188.83518 362.47391 -453.42906 0 1300 -453.44082 -453.44082 -11.68899 54.958756 -6.5740612 -83.451665 -453.44082 0 1400 -453.44182 -453.44182 -141.31734 -131.24511 -4.8124541 -287.89446 -453.44182 0 1500 -453.44365 -453.44365 -5.9789064 -8.9651169 -1.7174202 -7.2541821 -453.44365 0 1600 -453.44806 -453.44806 -222.41075 -308.19537 -213.26792 -145.76897 -453.44806 0 1700 -453.44954 -453.44954 -33.211425 -56.356164 -8.3240584 -34.954051 -453.44954 0 1800 -453.44993 -453.44993 -12.462058 45.04545 -76.176629 -6.2549957 -453.44993 0 1900 -453.45501 -453.45501 9.8152301 29.179124 2.943448 -2.6768814 -453.45501 0 2000 -453.45814 -453.45814 -18.239651 49.834936 -71.836351 -32.71754 -453.45814 0 2100 -453.45942 -453.45942 32.803426 40.870438 10.403677 47.136162 -453.45942 0 2200 -453.46023 -453.46023 -105.84652 -170.79219 -34.045537 -112.70184 -453.46023 0 2300 -453.46058 -453.46058 -13.008297 -28.937461 16.088004 -26.175433 -453.46058 0 2400 -453.46092 -453.46092 5.1707214 4.960926 6.5521129 3.9991252 -453.46092 0 2500 -453.46104 -453.46104 181.02709 185.41427 259.3032 98.363791 -453.46104 0 2600 -453.46113 -453.46113 -10.462341 -7.2383859 -8.3664646 -15.782172 -453.46113 0 2700 -453.46117 -453.46117 7.5935188 7.9207624 9.8021161 5.0576778 -453.46117 0 2800 -453.46118 -453.46118 1.1826961 10.193402 -9.0800476 2.4347341 -453.46118 0 2900 -453.4613 -453.4613 6.8505706 16.207378 2.6432825 1.7010517 -453.4613 0 3000 -453.46131 -453.46131 -2.242821 -5.2056552 0.81487162 -2.3376793 -453.46131 0 3100 -453.46131 -453.46131 -0.16132037 -0.31750678 -0.32278836 0.15633405 -453.46131 0 3200 -453.46131 -453.46131 0.26617412 0.23007471 0.25288307 0.31556458 -453.46131 0 3300 -453.46131 -453.46131 -0.22631399 -0.2591182 -0.22600599 -0.19381778 -453.46131 0 3400 -453.46131 -453.46131 -0.071471791 -0.13493972 -0.0139389 -0.065536753 -453.46131 0 3500 -453.46131 -453.46131 0.10987744 0.094900979 0.094532398 0.14019895 -453.46131 0 3600 -453.46131 -453.46131 0.00022477543 0.0042062437 0.026629495 -0.030161412 -453.46131 0 3700 -453.46131 -453.46131 0.0056605315 0.0067164346 0.013773884 -0.0035087238 -453.46131 0 3800 -453.46131 -453.46131 -8.0559318e-05 0.00040803109 0.001607549 -0.0022572581 -453.46131 0 3900 -453.46131 -453.46131 0.00045896035 0.00012985768 0.0008487929 0.00039823045 -453.46131 0 3987 -453.46131 -453.46131 0.032884838 0.032551077 0.031780993 0.034322444 -453.46131 0 Loop time of 3.309 on 1 procs for 3987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.642243847 -453.461305687 -453.461305687 Force two-norm initial, final = 8.88596 6.05102e-05 Force max component initial, final = 8.18134 3.64095e-05 Final line search alpha, max atom move = 1 3.64095e-05 Iterations, force evaluations = 3987 7977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2904 | 2.2904 | 2.2904 | 0.0 | 69.22 Neigh | 0.5914 | 0.5914 | 0.5914 | 0.0 | 17.87 Comm | 0.13321 | 0.13321 | 0.13321 | 0.0 | 4.03 Output | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2933 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15523 ave 15523 max 15523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15523 Ave neighs/atom = 133.819 Neighbor list builds = 1552 Dangerous builds = 1027 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3987 -452.6838 -452.6838 2753.086 2506.3274 -577.98095 6330.9114 -452.6838 0 4000 -452.9716 -452.9716 3430.6099 4752.168 1540.2999 3999.3617 -452.9716 0 4100 -453.35152 -453.35152 -1300.8504 -1757.5439 -1558.2948 -586.71256 -453.35152 0 4200 -453.40188 -453.40188 587.38519 633.6672 394.35237 734.13601 -453.40188 0 4300 -453.4206 -453.4206 -141.18937 -235.11979 -188.77826 0.32994386 -453.4206 0 4400 -453.42519 -453.42519 -22.252354 5.0459808 -56.055315 -15.747727 -453.42519 0 4500 -453.43468 -453.43468 108.77185 73.222721 143.98304 109.10979 -453.43468 0 4600 -453.43674 -453.43674 -47.539112 -57.830763 -20.205755 -64.580818 -453.43674 0 4700 -453.44102 -453.44102 87.155296 194.86071 165.23646 -98.631276 -453.44102 0 4800 -453.44201 -453.44201 14.423323 27.960101 -3.8041833 19.114052 -453.44201 0 4900 -453.44272 -453.44272 -4.7561261 -5.0050626 -6.3188631 -2.9444525 -453.44272 0 5000 -453.44354 -453.44354 -31.481504 -26.611745 -26.960793 -40.871972 -453.44354 0 5100 -453.4437 -453.4437 54.141737 70.282828 63.278052 28.864332 -453.4437 0 5200 -453.44439 -453.44439 12.603995 41.623867 23.697675 -27.509558 -453.44439 0 5300 -453.44506 -453.44506 -7.1396858 -3.6975192 -3.1761152 -14.545423 -453.44506 0 5400 -453.44519 -453.44519 8.3825701 9.361483 9.6861936 6.1000337 -453.44519 0 5500 -453.44559 -453.44559 6.1195991 19.630772 17.734315 -19.00629 -453.44559 0 5600 -453.4458 -453.4458 -360.47069 -282.16037 -344.45773 -454.79396 -453.4458 0 5700 -453.44705 -453.44705 -3.0078882 4.2878449 0.0072431827 -13.318753 -453.44705 0 5800 -453.44716 -453.44716 -56.138897 -53.632927 -46.211664 -68.5721 -453.44716 0 5900 -453.44721 -453.44721 5.7626003 8.29119 8.5751277 0.42148316 -453.44721 0 6000 -453.44724 -453.44724 17.805736 29.812397 9.3736938 14.231118 -453.44724 0 6100 -453.44725 -453.44725 0.99095856 6.263287 7.2476884 -10.5381 -453.44725 0 6200 -453.44754 -453.44754 -3.7638297 -6.9977006 -6.2278002 1.9340116 -453.44754 0 6300 -453.44754 -453.44754 -0.068968083 -0.3121531 -0.36218537 0.46743422 -453.44754 0 6400 -453.44755 -453.44755 -0.67670932 -0.60454634 -0.33659994 -1.0889817 -453.44755 0 6500 -453.44755 -453.44755 -0.23068 0.74748598 -0.97703567 -0.46249032 -453.44755 0 6600 -453.44755 -453.44755 -0.33963071 -0.65312501 -0.032181771 -0.33358536 -453.44755 0 6700 -453.44755 -453.44755 -0.14247805 -0.34655058 0.025581167 -0.10646473 -453.44755 0 6800 -453.44755 -453.44755 -0.21524492 -0.20739981 -0.1979822 -0.24035275 -453.44755 0 6900 -453.44755 -453.44755 0.37304284 0.17805905 -1.5410501 2.4821195 -453.44755 0 7000 -453.44755 -453.44755 -0.25260317 -0.23136108 -0.17029733 -0.3561511 -453.44755 0 7100 -453.44755 -453.44755 -1.9875058 -2.4179604 -0.65563148 -2.8889254 -453.44755 0 7200 -453.44755 -453.44755 0.067701339 0.095100117 0.015024496 0.092979405 -453.44755 0 7300 -453.44755 -453.44755 -0.068057523 0.038800095 0.015683855 -0.25865652 -453.44755 0 7400 -453.44755 -453.44755 0.13817862 0.15415848 0.14236866 0.11800872 -453.44755 0 7500 -453.44755 -453.44755 -0.10928919 -0.18978135 0.034727801 -0.17281403 -453.44755 0 7600 -453.44755 -453.44755 0.039016176 -0.034956881 0.00092510489 0.15108031 -453.44755 0 7700 -453.44755 -453.44755 0.024066311 0.017129377 0.032411045 0.022658511 -453.44755 0 7800 -453.44755 -453.44755 0.0072424631 0.015198163 0.0014873293 0.0050418967 -453.44755 0 7900 -453.44755 -453.44755 -0.001417642 -0.023066314 0.0072851939 0.011528194 -453.44755 0 8000 -453.44755 -453.44755 0.0049696787 0.00039756242 0.0069291895 0.0075822843 -453.44755 0 8100 -453.44755 -453.44755 0.00073859336 -0.00094949391 0.0028889622 0.00027631179 -453.44755 0 8200 -453.44755 -453.44755 8.2058778e-05 0.00037141495 0.00041869796 -0.00054393658 -453.44755 0 8300 -453.44755 -453.44755 1.4957078e-06 -9.2095168e-06 -5.5671428e-06 1.9263783e-05 -453.44755 0 8400 -453.44755 -453.44755 0.00090085842 0.0010167807 0.00089527162 0.00079052294 -453.44755 0 8500 -453.44755 -453.44755 5.9201772e-08 4.3273935e-06 -3.2254942e-06 -9.242939e-07 -453.44755 0 8600 -453.44755 -453.44755 -1.9514155e-05 -1.68211e-05 -2.0379013e-05 -2.134235e-05 -453.44755 0 8700 -453.44755 -453.44755 3.7984446e-09 3.3946712e-08 -6.5771944e-08 4.3220566e-08 -453.44755 0 8751 -453.44755 -453.44755 2.3600078e-09 9.021593e-07 2.1453738e-06 -3.040453e-06 -453.44755 0 Loop time of 4.06649 on 1 procs for 4764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.683795243 -453.447547677 -453.447547677 Force two-norm initial, final = 7.7671 4.10236e-09 Force max component initial, final = 6.71958 3.2266e-09 Final line search alpha, max atom move = 1 3.2266e-09 Iterations, force evaluations = 4764 9919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7752 | 2.7752 | 2.7752 | 0.0 | 68.25 Neigh | 0.75105 | 0.75105 | 0.75105 | 0.0 | 18.47 Comm | 0.1686 | 0.1686 | 0.1686 | 0.0 | 4.15 Output | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3707 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 1974 Dangerous builds = 1408 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8751 -453.15611 -453.15611 -600.8432 -922.65037 -644.08792 -235.79131 -453.15611 0 8800 -453.15733 -453.15733 42.007018 29.061137 51.261002 45.698914 -453.15733 0 8900 -453.15809 -453.15809 -33.492836 -41.332939 -45.099936 -14.045631 -453.15809 0 9000 -453.15821 -453.15821 13.109324 27.025236 21.985337 -9.6826013 -453.15821 0 9100 -453.15854 -453.15854 3.2164993 0.82834695 0.18893643 8.6322145 -453.15854 0 9200 -453.15855 -453.15855 -6.2111438 -3.765108 -0.023203299 -14.84512 -453.15855 0 9300 -453.15856 -453.15856 2.0231396 2.6031961 3.9245351 -0.45831238 -453.15856 0 9400 -453.15856 -453.15856 0.85796739 0.84422126 1.1523049 0.57737599 -453.15856 0 9500 -453.15856 -453.15856 -0.17522462 0.18157154 0.69276947 -1.4000149 -453.15856 0 9600 -453.15856 -453.15856 0.0040144204 0.057214782 0.063825021 -0.10899654 -453.15856 0 9700 -453.15856 -453.15856 0.0036339548 0.015465677 -0.067403593 0.06283978 -453.15856 0 9800 -453.15856 -453.15856 -0.00051321667 -0.0016729551 -0.0046449066 0.0047782117 -453.15856 0 9900 -453.15856 -453.15856 0.0011981134 0.0018659905 0.0011692536 0.00055909595 -453.15856 0 9910 -453.15856 -453.15856 0.002547658 0.0023169964 0.0029084091 0.0024175685 -453.15856 0 Loop time of 1.06 on 1 procs for 1159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.156105108 -453.158559756 -453.158559756 Force two-norm initial, final = 1.22143 4.72115e-06 Force max component initial, final = 0.979314 3.08683e-06 Final line search alpha, max atom move = 1 3.08683e-06 Iterations, force evaluations = 1159 2365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7391 | 0.7391 | 0.7391 | 0.0 | 69.73 Neigh | 0.19139 | 0.19139 | 0.19139 | 0.0 | 18.06 Comm | 0.040506 | 0.040506 | 0.040506 | 0.0 | 3.82 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.10 Other | | 0.08772 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 500 Dangerous builds = 386 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9910 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9910 -453.15813 -453.15813 65.240291 54.405529 -7.3921683 148.70751 -453.15813 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: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9910 -453.15813 -453.15813 65.240291 54.405529 -7.3921683 148.70751 -453.15813 0 10000 -453.1582 -453.1582 16.68888 32.983464 16.385814 0.69736314 -453.1582 0 10100 -453.1582 -453.1582 -3.4289696 -2.8590059 -2.8811408 -4.546762 -453.1582 0 10200 -453.15821 -453.15821 0.83425281 1.1198873 1.2017425 0.18112863 -453.15821 0 10300 -453.15821 -453.15821 -1.4447173 -2.1395481 -0.86220369 -1.3324001 -453.15821 0 10400 -453.15821 -453.15821 -9.8992107 -10.649242 -6.6026579 -12.445733 -453.15821 0 10500 -453.15821 -453.15821 0.20517026 0.33035858 0.169266 0.11588621 -453.15821 0 10594 -453.15821 -453.15821 0.01070671 0.017262914 0.0053273129 0.0095299032 -453.15821 0 Loop time of 0.562339 on 1 procs for 684 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 = -453.158130351 -453.158208366 -453.158208366 Force two-norm initial, final = 0.170904 4.54468e-05 Force max component initial, final = 0.157809 1.83195e-05 Final line search alpha, max atom move = 1 1.83195e-05 Iterations, force evaluations = 684 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43592 | 0.43592 | 0.43592 | 0.0 | 77.52 Neigh | 0.055148 | 0.055148 | 0.055148 | 0.0 | 9.81 Comm | 0.019431 | 0.019431 | 0.019431 | 0.0 | 3.46 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.11 Other | | 0.05114 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 142 Dangerous builds = 97 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10594 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10594 -453.15774 -453.15774 76.860209 61.905775 -4.6568947 173.33175 -453.15774 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: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10594 -453.15774 -453.15774 76.860209 61.905775 -4.6568947 173.33175 -453.15774 0 10600 -453.15779 -453.15779 157.74928 66.541832 179.11348 227.59252 -453.15779 0 10700 -453.15783 -453.15783 25.476206 21.405319 19.584555 35.438743 -453.15783 0 10800 -453.15784 -453.15784 -1.4242699 -1.8403821 -1.8085631 -0.62386464 -453.15784 0 10900 -453.15784 -453.15784 -1.4665102 -1.6720561 -1.9506872 -0.77678735 -453.15784 0 11000 -453.15784 -453.15784 -0.24613798 0.12934818 -0.41352042 -0.45424172 -453.15784 0 11100 -453.15784 -453.15784 0.23181218 0.027811082 0.013669029 0.65395644 -453.15784 0 11117 -453.15784 -453.15784 0.10065241 0.094618747 0.09734493 0.10999356 -453.15784 0 Loop time of 0.426861 on 1 procs for 523 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 = -453.157740137 -453.157839433 -453.157839433 Force two-norm initial, final = 0.198183 0.000195666 Force max component initial, final = 0.183941 0.000116724 Final line search alpha, max atom move = 1 0.000116724 Iterations, force evaluations = 523 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32869 | 0.32869 | 0.32869 | 0.0 | 77.00 Neigh | 0.044113 | 0.044113 | 0.044113 | 0.0 | 10.33 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 3.50 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.11 Other | | 0.03854 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 114 Dangerous builds = 87 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11117 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11117 -453.15735 -453.15735 80.503621 64.189923 -3.4785321 180.79947 -453.15735 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: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11117 -453.15735 -453.15735 80.503621 64.189923 -3.4785321 180.79947 -453.15735 0 11200 -453.15745 -453.15745 -2.9865244 -4.2614071 -4.8684165 0.17025049 -453.15745 0 11300 -453.15745 -453.15745 1.6736467 6.7252681 -0.56396274 -1.1403653 -453.15745 0 11400 -453.15746 -453.15746 0.73842724 0.32714231 2.1278116 -0.23967222 -453.15746 0 11500 -453.15746 -453.15746 0.037262761 -0.012989271 0.084764353 0.040013202 -453.15746 0 11600 -453.15746 -453.15746 -0.084810178 -0.2023586 0.011152165 -0.063224096 -453.15746 0 11700 -453.15746 -453.15746 -0.056402835 -0.011503749 -0.1094057 -0.048299057 -453.15746 0 11800 -453.15746 -453.15746 -0.017058764 -0.035665647 -0.0063098744 -0.0092007698 -453.15746 0 11900 -453.15746 -453.15746 -0.0010624979 -0.0019600032 -0.00046681151 -0.00076067911 -453.15746 0 11982 -453.15746 -453.15746 -0.00011072686 -0.00017951835 -6.9615789e-05 -8.3046442e-05 -453.15746 0 Loop time of 0.670533 on 1 procs for 865 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 = -453.157346826 -453.157456671 -453.157456671 Force two-norm initial, final = 0.206388 2.33274e-07 Force max component initial, final = 0.191868 1.90512e-07 Final line search alpha, max atom move = 1 1.90512e-07 Iterations, force evaluations = 865 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53903 | 0.53903 | 0.53903 | 0.0 | 80.39 Neigh | 0.045189 | 0.045189 | 0.045189 | 0.0 | 6.74 Comm | 0.022484 | 0.022484 | 0.022484 | 0.0 | 3.35 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.11 Other | | 0.0629 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 120 Dangerous builds = 86 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11982 -453.15695 -453.15695 83.891622 66.226542 -2.4711783 187.9195 -453.15695 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: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 11982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11982 -453.15695 -453.15695 83.891622 66.226542 -2.4711783 187.9195 -453.15695 0 12000 -453.15705 -453.15705 50.452938 42.813546 74.057823 34.487444 -453.15705 0 12100 -453.15706 -453.15706 2.1978042 3.440214 4.469719 -1.3165202 -453.15706 0 12200 -453.15707 -453.15707 -2.6298566 -6.2088715 -3.2874077 1.6067094 -453.15707 0 12300 -453.15707 -453.15707 -1.5384276 -1.0936193 -1.3228655 -2.198798 -453.15707 0 12400 -453.15707 -453.15707 0.029405449 0.050849883 0.016842519 0.020523946 -453.15707 0 12500 -453.15707 -453.15707 0.026251634 0.061168647 0.013711761 0.0038744949 -453.15707 0 12600 -453.15707 -453.15707 0.012044797 0.019657811 0.015387144 0.0010894372 -453.15707 0 12700 -453.15707 -453.15707 -0.00022078898 -0.0009279813 -0.00088788116 0.0011534955 -453.15707 0 12758 -453.15707 -453.15707 0.00015787733 0.00026605714 -0.00047523593 0.00068281078 -453.15707 0 Loop time of 0.632341 on 1 procs for 776 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 = -453.156953944 -453.157071423 -453.157071423 Force two-norm initial, final = 0.214186 1.26699e-06 Force max component initial, final = 0.199427 7.24602e-07 Final line search alpha, max atom move = 1 7.24602e-07 Iterations, force evaluations = 776 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49681 | 0.49681 | 0.49681 | 0.0 | 78.57 Neigh | 0.054181 | 0.054181 | 0.054181 | 0.0 | 8.57 Comm | 0.021801 | 0.021801 | 0.021801 | 0.0 | 3.45 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.11 Other | | 0.05868 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12758 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12758 -453.15658 -453.15658 88.686787 69.16083 -1.0608657 197.9604 -453.15658 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: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 12758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12758 -453.15658 -453.15658 88.686787 69.16083 -1.0608657 197.9604 -453.15658 0 12800 -453.15668 -453.15668 -33.166011 -41.540461 -48.488196 -9.469376 -453.15668 0 12900 -453.1567 -453.1567 6.3582022 1.590473 10.55564 6.9284934 -453.1567 0 13000 -453.1567 -453.1567 3.1233488 5.2296145 6.4878253 -2.3473935 -453.1567 0 13100 -453.1567 -453.1567 2.2403284 0.35775488 0.66009716 5.7031333 -453.1567 0 13200 -453.1567 -453.1567 -0.55952875 -1.5491857 0.46299322 -0.59239374 -453.1567 0 13300 -453.1567 -453.1567 0.018166009 0.10650369 0.014119471 -0.066125132 -453.1567 0 13400 -453.1567 -453.1567 0.13636162 0.0008974273 0.082292387 0.32589504 -453.1567 0 13500 -453.1567 -453.1567 -0.0029556361 -0.00020649463 -0.003211209 -0.0054492047 -453.1567 0 13600 -453.1567 -453.1567 -0.00088936383 -0.0016181377 -0.00033750526 -0.00071244853 -453.1567 0 13665 -453.1567 -453.1567 7.6888167e-06 -1.0219337e-05 8.5662469e-05 -5.2376682e-05 -453.1567 0 Loop time of 0.763802 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.156578519 -453.156703808 -453.156703808 Force two-norm initial, final = 0.225281 1.25903e-07 Force max component initial, final = 0.210086 9.09139e-08 Final line search alpha, max atom move = 1 9.09139e-08 Iterations, force evaluations = 907 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59115 | 0.59115 | 0.59115 | 0.0 | 77.40 Neigh | 0.07355 | 0.07355 | 0.07355 | 0.0 | 9.63 Comm | 0.026723 | 0.026723 | 0.026723 | 0.0 | 3.50 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.11 Other | | 0.07135 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 185 Dangerous builds = 130 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13665 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13665 -453.15627 -453.15627 86.590246 67.736036 -1.05826 193.09296 -453.15627 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 13665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13665 -453.15627 -453.15627 86.590246 67.736036 -1.05826 193.09296 -453.15627 0 13700 -453.15636 -453.15636 -1.3680006 -1.7918806 28.485099 -30.79722 -453.15636 0 13800 -453.15717 -453.15717 150.93709 73.897214 145.84649 233.06756 -453.15717 0 13900 -453.15734 -453.15734 -7.5277134 -13.133595 -13.567531 4.1179857 -453.15734 0 14000 -453.15744 -453.15744 3.3306369 1.7683529 1.7265115 6.4970463 -453.15744 0 14100 -453.15746 -453.15746 -2.664192 -3.9456951 -3.9924926 -0.054388328 -453.15746 0 14200 -453.15747 -453.15747 2.3122353 1.6292235 1.6148684 3.692614 -453.15747 0 14300 -453.15748 -453.15748 46.861851 24.146419 23.480534 92.9586 -453.15748 0 14400 -453.15749 -453.15749 -2.2440851 -4.3678014 -4.2695361 1.9050823 -453.15749 0 14500 -453.15749 -453.15749 0.74215779 0.88592325 1.0492796 0.29127052 -453.15749 0 14600 -453.15749 -453.15749 -1.9662198 -2.5998607 0.44428466 -3.7430834 -453.15749 0 14700 -453.15749 -453.15749 0.30394815 0.26603454 0.47214936 0.17366054 -453.15749 0 14800 -453.15749 -453.15749 -0.36852749 -0.35067361 -0.18744916 -0.56745971 -453.15749 0 14900 -453.15749 -453.15749 -0.01375009 0.074726996 0.098306724 -0.21428399 -453.15749 0 15000 -453.15749 -453.15749 -0.0040131592 0.0037275112 -0.0038293487 -0.01193764 -453.15749 0 15100 -453.15749 -453.15749 -0.00095461452 0.012611037 -0.0093083499 -0.0061665306 -453.15749 0 15200 -453.15749 -453.15749 -7.4709725e-05 -0.00033247305 -0.00013323156 0.00024157543 -453.15749 0 15300 -453.15749 -453.15749 -5.4381767e-05 -6.1505798e-05 -9.6470753e-05 -5.1687515e-06 -453.15749 0 15400 -453.15749 -453.15749 -3.6396084e-06 1.4185161e-05 -4.7150986e-06 -2.0388888e-05 -453.15749 0 15412 -453.15749 -453.15749 -1.6069261e-05 -1.3976298e-05 -1.110258e-05 -2.3128906e-05 -453.15749 0 Loop time of 1.62295 on 1 procs for 1747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.1562675 -453.157493144 -453.157493144 Force two-norm initial, final = 0.219759 3.11242e-08 Force max component initial, final = 0.204926 2.45416e-08 Final line search alpha, max atom move = 1 2.45416e-08 Iterations, force evaluations = 1747 3594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1448 | 1.1448 | 1.1448 | 0.0 | 70.54 Neigh | 0.27669 | 0.27669 | 0.27669 | 0.0 | 17.05 Comm | 0.061815 | 0.061815 | 0.061815 | 0.0 | 3.81 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.02 Modify | 0.0016708 | 0.0016708 | 0.0016708 | 0.0 | 0.10 Other | | 0.1377 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 684 Dangerous builds = 538 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15412 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15412 -453.15752 -453.15752 -55.896048 -40.21271 -2.6181458 -124.85729 -453.15752 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 15412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15412 -453.15752 -453.15752 -55.896048 -40.21271 -2.6181458 -124.85729 -453.15752 0 15500 -453.15754 -453.15754 1.3113006 1.7688084 1.8047217 0.36037181 -453.15754 0 15600 -453.15754 -453.15754 -0.06101844 -0.13657193 -0.088723123 0.042239736 -453.15754 0 15700 -453.15754 -453.15754 -0.42975354 -0.37779165 -0.27971009 -0.63175886 -453.15754 0 15800 -453.15754 -453.15754 -0.0019544252 0.022595083 -0.0040055388 -0.02445282 -453.15754 0 15900 -453.15754 -453.15754 0.042036119 0.083685642 0.027719109 0.014703605 -453.15754 0 16000 -453.15754 -453.15754 0.015838672 0.023071889 0.013477274 0.010966853 -453.15754 0 16100 -453.15754 -453.15754 0.01218101 0.022535031 0.012625817 0.001382184 -453.15754 0 16200 -453.15754 -453.15754 -0.00040186307 -0.0014809098 -0.0025509638 0.0028262843 -453.15754 0 16300 -453.15754 -453.15754 -0.0017170763 -0.0002978725 -0.00081012158 -0.0040432348 -453.15754 0 16400 -453.15754 -453.15754 0.0001130752 0.0002693259 -0.00028822148 0.00035812118 -453.15754 0 16500 -453.15754 -453.15754 -0.00010841194 -0.0001027103 -9.9022391e-05 -0.00012350314 -453.15754 0 16600 -453.15754 -453.15754 3.2798967e-06 2.901761e-06 3.4075097e-06 3.5304196e-06 -453.15754 0 16700 -453.15754 -453.15754 -4.386438e-09 -5.8857307e-08 -1.126142e-08 5.6959414e-08 -453.15754 0 16735 -453.15754 -453.15754 -7.7319314e-09 -1.0458068e-08 -1.1429063e-08 -1.3086636e-09 -453.15754 0 Loop time of 0.976143 on 1 procs for 1323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.157520873 -453.157541998 -453.157541998 Force two-norm initial, final = 0.140877 2.08433e-11 Force max component initial, final = 0.132528 1.21308e-11 Final line search alpha, max atom move = 1 1.21308e-11 Iterations, force evaluations = 1323 2669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82076 | 0.82076 | 0.82076 | 0.0 | 84.08 Neigh | 0.027177 | 0.027177 | 0.027177 | 0.0 | 2.78 Comm | 0.031208 | 0.031208 | 0.031208 | 0.0 | 3.20 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.12 Other | | 0.09561 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 62 Dangerous builds = 48 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16735 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16735 -453.15751 -453.15751 33.115454 23.499277 2.1021796 73.744905 -453.15751 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 16735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16735 -453.15751 -453.15751 33.115454 23.499277 2.1021796 73.744905 -453.15751 0 16800 -453.15752 -453.15752 -1.0944061 -1.608407 -1.6061222 -0.068689122 -453.15752 0 16900 -453.15752 -453.15752 -0.60630421 -0.83527216 -0.98608184 0.0024413765 -453.15752 0 17000 -453.15752 -453.15752 -0.25277877 -0.98403628 0.13554203 0.09015793 -453.15752 0 17100 -453.15752 -453.15752 -0.060591643 -0.072812034 -0.039029706 -0.069933189 -453.15752 0 17200 -453.15752 -453.15752 -0.008320465 -0.013890158 0.0016788238 -0.01275006 -453.15752 0 17300 -453.15752 -453.15752 -0.0030321812 -0.0072008149 0.00300713 -0.0049028588 -453.15752 0 17400 -453.15752 -453.15752 -0.0020518443 -0.0053323677 0.0019246841 -0.0027478493 -453.15752 0 17500 -453.15752 -453.15752 0.0012386298 0.00073334758 0.0011937603 0.0017887815 -453.15752 0 17600 -453.15752 -453.15752 1.3050827e-06 -2.8205471e-06 8.053719e-06 -1.3179238e-06 -453.15752 0 17700 -453.15752 -453.15752 3.4623705e-08 2.1991514e-07 -6.7203877e-08 -4.884015e-08 -453.15752 0 17739 -453.15752 -453.15752 -3.8103418e-08 -3.4401305e-08 -3.2082882e-08 -4.7826066e-08 -453.15752 0 Loop time of 0.77597 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.157513064 -453.157519288 -453.157519288 Force two-norm initial, final = 0.0831314 7.79332e-11 Force max component initial, final = 0.0782751 5.07638e-11 Final line search alpha, max atom move = 1 5.07638e-11 Iterations, force evaluations = 1004 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66052 | 0.66052 | 0.66052 | 0.0 | 85.12 Neigh | 0.010825 | 0.010825 | 0.010825 | 0.0 | 1.40 Comm | 0.024484 | 0.024484 | 0.024484 | 0.0 | 3.16 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.12 Other | | 0.07904 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17739 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17739 -453.15749 -453.15749 36.081421 25.28055 2.7473543 80.216357 -453.15749 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 17739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17739 -453.15749 -453.15749 36.081421 25.28055 2.7473543 80.216357 -453.15749 0 17800 -453.15749 -453.15749 -3.0213941 -0.33536861 -2.3392032 -6.3896105 -453.15749 0 17900 -453.15749 -453.15749 -0.12223233 -0.086416737 -0.093133335 -0.1871469 -453.15749 0 18000 -453.15749 -453.15749 0.063825879 0.061746706 0.042396588 0.087334343 -453.15749 0 18100 -453.15749 -453.15749 0.0037913016 -0.093782717 -0.02384558 0.1290022 -453.15749 0 18200 -453.15749 -453.15749 -0.00019972578 -0.0007433522 -4.0801153e-05 0.00018497602 -453.15749 0 18300 -453.15749 -453.15749 -0.00021540548 4.5696932e-05 -0.0005438278 -0.00014808557 -453.15749 0 18400 -453.15749 -453.15749 -1.3554585e-05 3.1757153e-06 -1.855971e-05 -2.527976e-05 -453.15749 0 18500 -453.15749 -453.15749 8.8035104e-09 -1.63396e-08 5.1737961e-08 -8.9878298e-09 -453.15749 0 18530 -453.15749 -453.15749 7.1803925e-08 1.2768452e-07 1.444857e-07 -5.6758453e-08 -453.15749 0 Loop time of 0.605532 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 = -453.157486615 -453.157493143 -453.157493143 Force two-norm initial, final = 0.0903416 2.37214e-10 Force max component initial, final = 0.0851443 1.53365e-10 Final line search alpha, max atom move = 1 1.53365e-10 Iterations, force evaluations = 791 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51537 | 0.51537 | 0.51537 | 0.0 | 85.11 Neigh | 0.0090945 | 0.0090945 | 0.0090945 | 0.0 | 1.50 Comm | 0.019218 | 0.019218 | 0.019218 | 0.0 | 3.17 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.12 Other | | 0.06096 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18530 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18530 -453.15746 -453.15746 38.463659 26.69707 3.2769734 85.416932 -453.15746 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 18530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18530 -453.15746 -453.15746 38.463659 26.69707 3.2769734 85.416932 -453.15746 0 18600 -453.15746 -453.15746 1.5682411 2.1004542 2.0938346 0.5104346 -453.15746 0 18700 -453.15746 -453.15746 -0.36000848 -0.9196851 -0.3366462 0.17630585 -453.15746 0 18800 -453.15746 -453.15746 0.1571044 0.20350665 0.21783784 0.049968704 -453.15746 0 Loop time of 0.198499 on 1 procs for 270 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 = -453.157456021 -453.157462853 -453.157462853 Force two-norm initial, final = 0.096133 0.000327202 Force max component initial, final = 0.0906646 0.000231226 Final line search alpha, max atom move = 1 0.000231226 Iterations, force evaluations = 270 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16472 | 0.16472 | 0.16472 | 0.0 | 82.98 Neigh | 0.008651 | 0.008651 | 0.008651 | 0.0 | 4.36 Comm | 0.0064023 | 0.0064023 | 0.0064023 | 0.0 | 3.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.11 Other | | 0.01849 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18800 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18800 -453.15742 -453.15742 38.970474 27.040859 3.6458689 86.224693 -453.15742 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 18800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18800 -453.15742 -453.15742 38.970474 27.040859 3.6458689 86.224693 -453.15742 0 18900 -453.15743 -453.15743 -0.39686112 -0.47931685 0.28426774 -0.99553425 -453.15743 0 19000 -453.15743 -453.15743 -0.1339241 -0.10084557 -0.061884116 -0.2390426 -453.15743 0 19100 -453.15743 -453.15743 -0.075437547 -0.17951279 -0.15484068 0.10804084 -453.15743 0 19200 -453.15743 -453.15743 -0.029088182 -0.057033098 -0.0038621239 -0.026369325 -453.15743 0 19300 -453.15743 -453.15743 0.027351128 0.026261711 0.039687939 0.016103733 -453.15743 0 19400 -453.15743 -453.15743 0.0028391857 0.0039976986 0.00048769944 0.004032159 -453.15743 0 19500 -453.15743 -453.15743 0.0010464533 -0.001685204 0.0024492487 0.0023753153 -453.15743 0 19600 -453.15743 -453.15743 -2.4671586e-05 -1.6046035e-05 -2.4864475e-05 -3.3104247e-05 -453.15743 0 19700 -453.15743 -453.15743 -9.1800701e-07 -7.776672e-07 -8.9237624e-07 -1.0839776e-06 -453.15743 0 19746 -453.15743 -453.15743 1.7234373e-07 -1.7361485e-07 5.5087784e-07 1.3976821e-07 -453.15743 0 Loop time of 0.708617 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 = -453.157420823 -453.157428021 -453.157428021 Force two-norm initial, final = 0.0970811 6.52349e-10 Force max component initial, final = 0.0915223 5.84736e-10 Final line search alpha, max atom move = 1 5.84736e-10 Iterations, force evaluations = 946 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59736 | 0.59736 | 0.59736 | 0.0 | 84.30 Neigh | 0.017267 | 0.017267 | 0.017267 | 0.0 | 2.44 Comm | 0.022638 | 0.022638 | 0.022638 | 0.0 | 3.19 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.13 Other | | 0.0703 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19746 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19746 -453.15738 -453.15738 37.028167 25.789138 3.0363997 82.258962 -453.15738 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 19746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19746 -453.15738 -453.15738 37.028167 25.789138 3.0363997 82.258962 -453.15738 0 19800 -453.15739 -453.15739 0.61219294 0.92932925 0.94503453 -0.037784955 -453.15739 0 19900 -453.15739 -453.15739 2.5627993 1.6566183 4.4843824 1.5473972 -453.15739 0 20000 -453.15739 -453.15739 -0.045513812 -0.11517185 -0.15087837 0.12950877 -453.15739 0 20100 -453.15739 -453.15739 -0.28166224 -0.20248011 -0.37344601 -0.2690606 -453.15739 0 20112 -453.15739 -453.15739 -0.0066590243 0.0038694066 0.0078125789 -0.031659058 -453.15739 0 Loop time of 0.298057 on 1 procs for 366 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 = -453.157382095 -453.157389228 -453.157389228 Force two-norm initial, final = 0.0925918 4.85056e-05 Force max component initial, final = 0.0873131 3.36041e-05 Final line search alpha, max atom move = 1 3.36041e-05 Iterations, force evaluations = 366 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24859 | 0.24859 | 0.24859 | 0.0 | 83.40 Neigh | 0.0092185 | 0.0092185 | 0.0092185 | 0.0 | 3.09 Comm | 0.0097084 | 0.0097084 | 0.0097084 | 0.0 | 3.26 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.13 Other | | 0.03009 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20112 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20112 -453.15734 -453.15734 34.878105 24.525545 2.5865285 77.52224 -453.15734 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 20112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20112 -453.15734 -453.15734 34.878105 24.525545 2.5865285 77.52224 -453.15734 0 20200 -453.15735 -453.15735 0.81150007 0.84819896 1.2772914 0.30900987 -453.15735 0 20300 -453.15735 -453.15735 -0.65152308 -1.4388165 -0.38291673 -0.13283598 -453.15735 0 20400 -453.15735 -453.15735 -0.057878138 -0.052323412 -0.10250048 -0.018810525 -453.15735 0 20500 -453.15735 -453.15735 -0.011819176 -0.0052647672 -0.013464972 -0.01672779 -453.15735 0 20600 -453.15735 -453.15735 -0.096370444 -0.12627034 0.037070759 -0.19991175 -453.15735 0 20700 -453.15735 -453.15735 -0.029839945 0.025241624 -0.067513833 -0.047247626 -453.15735 0 20711 -453.15735 -453.15735 0.0073617223 0.0048369219 0.0067899514 0.010458294 -453.15735 0 Loop time of 0.457704 on 1 procs for 599 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 = -453.157340592 -453.157347757 -453.157347757 Force two-norm initial, final = 0.0873179 2.69767e-05 Force max component initial, final = 0.0822856 1.11008e-05 Final line search alpha, max atom move = 1 1.11008e-05 Iterations, force evaluations = 599 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38844 | 0.38844 | 0.38844 | 0.0 | 84.87 Neigh | 0.0081499 | 0.0081499 | 0.0081499 | 0.0 | 1.78 Comm | 0.01448 | 0.01448 | 0.01448 | 0.0 | 3.16 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.12 Other | | 0.04596 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20711 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20711 -453.1573 -453.1573 33.087625 23.476326 2.1906044 73.595946 -453.1573 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 20711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20711 -453.1573 -453.1573 33.087625 23.476326 2.1906044 73.595946 -453.1573 0 20800 -453.1573 -453.1573 0.46029035 0.70979002 2.7417405 -2.0706595 -453.1573 0 20900 -453.15731 -453.15731 -0.030290077 0.35911712 -0.31162866 -0.13835869 -453.15731 0 21000 -453.15731 -453.15731 -0.11670667 -0.20663996 -0.091702854 -0.051777213 -453.15731 0 21100 -453.15731 -453.15731 0.009426704 0.0065662777 0.014952279 0.0067615558 -453.15731 0 21200 -453.15731 -453.15731 0.0056746503 0.0078439094 0.0016139403 0.0075661013 -453.15731 0 21300 -453.15731 -453.15731 0.0033386567 0.0028488123 0.0038115184 0.0033556394 -453.15731 0 21377 -453.15731 -453.15731 -0.003313203 -0.0019600035 -0.0055308597 -0.0024487458 -453.15731 0 Loop time of 0.515133 on 1 procs for 666 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 = -453.157297734 -453.157305128 -453.157305128 Force two-norm initial, final = 0.0829471 8.92759e-06 Force max component initial, final = 0.0781183 5.87084e-06 Final line search alpha, max atom move = 1 5.87084e-06 Iterations, force evaluations = 666 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43254 | 0.43254 | 0.43254 | 0.0 | 83.97 Neigh | 0.01345 | 0.01345 | 0.01345 | 0.0 | 2.61 Comm | 0.016482 | 0.016482 | 0.016482 | 0.0 | 3.20 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.13 Other | | 0.05191 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21377 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21377 -453.15726 -453.15726 31.774365 22.738797 1.8749775 70.70932 -453.15726 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 21377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21377 -453.15726 -453.15726 31.774365 22.738797 1.8749775 70.70932 -453.15726 0 21400 -453.15726 -453.15726 -4.4493873 -3.6642181 -3.3462758 -6.3376679 -453.15726 0 21500 -453.15726 -453.15726 -3.8371339 -3.7611014 -3.5355477 -4.2147525 -453.15726 0 21600 -453.15726 -453.15726 -0.79752126 0.91729984 -1.5795295 -1.7303342 -453.15726 0 21700 -453.15726 -453.15726 -0.01041283 -0.0087688032 -0.018785371 -0.0036843155 -453.15726 0 21800 -453.15726 -453.15726 -4.6476786e-05 -0.00024682351 1.9608125e-05 8.7785024e-05 -453.15726 0 21900 -453.15726 -453.15726 -2.3995242e-05 -8.1789023e-05 1.3341653e-05 -3.5383563e-06 -453.15726 0 21941 -453.15726 -453.15726 -1.9368547e-07 -1.1190395e-05 6.8186181e-06 3.7907203e-06 -453.15726 0 Loop time of 0.429131 on 1 procs for 564 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 = -453.157255301 -453.157263313 -453.157263313 Force two-norm initial, final = 0.079742 1.47276e-08 Force max component initial, final = 0.0750546 1.1878e-08 Final line search alpha, max atom move = 1 1.1878e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35762 | 0.35762 | 0.35762 | 0.0 | 83.34 Neigh | 0.014336 | 0.014336 | 0.014336 | 0.0 | 3.34 Comm | 0.013855 | 0.013855 | 0.013855 | 0.0 | 3.23 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.12 Other | | 0.04269 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21941 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21941 -453.15722 -453.15722 31.249045 22.500651 1.7165345 69.529949 -453.15722 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 21941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21941 -453.15722 -453.15722 31.249045 22.500651 1.7165345 69.529949 -453.15722 0 22000 -453.15722 -453.15722 1.1112959 2.7613572 1.0546261 -0.48209574 -453.15722 0 22100 -453.15723 -453.15723 -0.01949883 -0.18199692 0.13388811 -0.010387684 -453.15723 0 22200 -453.15723 -453.15723 0.23508275 -0.0090079753 0.50667906 0.20757716 -453.15723 0 22300 -453.15723 -453.15723 -0.034573025 0.010556311 -0.033595358 -0.080680029 -453.15723 0 22400 -453.15723 -453.15723 0.047580316 0.18132577 -0.092285454 0.053700635 -453.15723 0 22500 -453.15723 -453.15723 0.0066858902 0.0050155803 0.0072115104 0.0078305798 -453.15723 0 22600 -453.15723 -453.15723 0.00060096262 0.00054362206 0.00064244854 0.00061681726 -453.15723 0 22700 -453.15723 -453.15723 -0.00016371496 -0.00084029343 -0.00074004656 0.0010891951 -453.15723 0 22800 -453.15723 -453.15723 -1.4119537e-06 -3.3779991e-05 2.0471967e-05 9.0721626e-06 -453.15723 0 22900 -453.15723 -453.15723 -1.0307685e-07 -3.1575871e-08 -1.9554754e-07 -8.2107138e-08 -453.15723 0 23000 -453.15723 -453.15723 -6.3166417e-09 -2.2426083e-09 -6.701513e-09 -1.0005804e-08 -453.15723 0 23100 -453.15723 -453.15723 4.9428435e-09 -2.6391483e-09 1.8183209e-08 -7.1553048e-10 -453.15723 0 23174 -453.15723 -453.15723 -7.976502e-09 -7.9470022e-09 -7.4242277e-09 -8.5582759e-09 -453.15723 0 Loop time of 0.919995 on 1 procs for 1233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.157215783 -453.157225256 -453.157225256 Force two-norm initial, final = 0.0784503 1.58624e-11 Force max component initial, final = 0.0738031 9.08418e-12 Final line search alpha, max atom move = 1 9.08418e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78221 | 0.78221 | 0.78221 | 0.0 | 85.02 Neigh | 0.014751 | 0.014751 | 0.014751 | 0.0 | 1.60 Comm | 0.029333 | 0.029333 | 0.029333 | 0.0 | 3.19 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.12 Other | | 0.09234 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23174 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23174 -453.15718 -453.15718 32.067965 23.113148 1.7919928 71.298755 -453.15718 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 23174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23174 -453.15718 -453.15718 32.067965 23.113148 1.7919928 71.298755 -453.15718 0 23200 -453.15719 -453.15719 8.7024669 8.7312142 2.4423256 14.933861 -453.15719 0 23300 -453.1572 -453.1572 -0.43456598 -0.29884923 0.75853507 -1.7633838 -453.1572 0 23400 -453.1572 -453.1572 1.1730579 3.3343878 0.69135344 -0.50656744 -453.1572 0 23500 -453.1572 -453.1572 0.61658602 0.54269881 0.93101117 0.37604808 -453.1572 0 23600 -453.1572 -453.1572 0.034515815 0.086075694 0.02168113 -0.0042093782 -453.1572 0 23692 -453.1572 -453.1572 0.01800243 0.01495323 0.023574706 0.015479355 -453.1572 0 Loop time of 0.412446 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.157183465 -453.157196478 -453.157196478 Force two-norm initial, final = 0.0804549 5.03656e-05 Force max component initial, final = 0.0756811 2.50241e-05 Final line search alpha, max atom move = 1 2.50241e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3404 | 0.3404 | 0.3404 | 0.0 | 82.53 Neigh | 0.017126 | 0.017126 | 0.017126 | 0.0 | 4.15 Comm | 0.01372 | 0.01372 | 0.01372 | 0.0 | 3.33 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.12 Other | | 0.04061 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23692 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23692 -453.15717 -453.15717 35.64139 25.467298 2.373963 79.082908 -453.15717 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 23692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23692 -453.15717 -453.15717 35.64139 25.467298 2.373963 79.082908 -453.15717 0 23700 -453.15718 -453.15718 -18.491643 -35.180503 -10.299597 -9.9948283 -453.15718 0 23800 -453.15719 -453.15719 -0.90909895 -1.7666076 -1.5934042 0.63271497 -453.15719 0 23900 -453.15719 -453.15719 -0.19430841 -0.22955705 -0.19837949 -0.1549887 -453.15719 0 24000 -453.15719 -453.15719 -0.17313221 -0.12048639 -0.2545837 -0.14432653 -453.15719 0 24100 -453.15719 -453.15719 -0.019664802 -0.019425119 -0.013129955 -0.026439331 -453.15719 0 24200 -453.15719 -453.15719 -0.00050100693 -0.00066864796 -0.00096615154 0.00013177873 -453.15719 0 24300 -453.15719 -453.15719 -1.5749352e-05 -0.00021252933 3.8592264e-05 0.00012668901 -453.15719 0 24340 -453.15719 -453.15719 -2.4422265e-06 -5.189996e-05 2.5833611e-05 1.873967e-05 -453.15719 0 Loop time of 0.480637 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.157167799 -453.157187267 -453.157187267 Force two-norm initial, final = 0.0891882 9.18808e-08 Force max component initial, final = 0.0839445 5.50918e-08 Final line search alpha, max atom move = 1 5.50918e-08 Iterations, force evaluations = 648 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40084 | 0.40084 | 0.40084 | 0.0 | 83.40 Neigh | 0.01684 | 0.01684 | 0.01684 | 0.0 | 3.50 Comm | 0.015515 | 0.015515 | 0.015515 | 0.0 | 3.23 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.12 Other | | 0.04674 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24340 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24340 -453.15718 -453.15718 40.767581 28.587969 3.3914264 90.323349 -453.15718 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 24340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24340 -453.15718 -453.15718 40.767581 28.587969 3.3914264 90.323349 -453.15718 0 24400 -453.1572 -453.1572 -3.623884 1.9788752 -7.6406783 -5.2098488 -453.1572 0 24500 -453.1572 -453.1572 0.3015492 3.9703633 -1.4984921 -1.5672236 -453.1572 0 24600 -453.1572 -453.1572 -1.0997402 -2.1948395 -2.318157 1.2137759 -453.1572 0 24700 -453.1572 -453.1572 0.05443764 -0.0019049728 0.035673467 0.12954442 -453.1572 0 24800 -453.1572 -453.1572 -0.040173019 -0.041931191 -0.036172141 -0.042415726 -453.1572 0 24900 -453.1572 -453.1572 0.031599172 0.04318653 0.0030270439 0.048583942 -453.1572 0 25000 -453.1572 -453.1572 0.001945904 0.0030342743 -0.0016581779 0.0044616156 -453.1572 0 25100 -453.1572 -453.1572 -0.0091378995 -0.0098874185 -0.007822646 -0.0097036341 -453.1572 0 25200 -453.1572 -453.1572 -2.3622337e-05 9.1416324e-06 -5.9778564e-05 -2.023008e-05 -453.1572 0 25264 -453.1572 -453.1572 -6.854528e-08 9.4180969e-07 -7.86108e-07 -3.6133752e-07 -453.1572 0 Loop time of 0.707643 on 1 procs for 924 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 = -453.157179247 -453.15719733 -453.15719733 Force two-norm initial, final = 0.101723 1.75053e-09 Force max component initial, final = 0.0958769 9.99735e-10 Final line search alpha, max atom move = 1 9.99735e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59473 | 0.59473 | 0.59473 | 0.0 | 84.04 Neigh | 0.018506 | 0.018506 | 0.018506 | 0.0 | 2.62 Comm | 0.022642 | 0.022642 | 0.022642 | 0.0 | 3.20 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.12 Other | | 0.07074 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25264 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25264 -453.15719 -453.15719 -17.061257 -12.235032 -1.1021305 -37.846609 -453.15719 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 25264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25264 -453.15719 -453.15719 -17.061257 -12.235032 -1.1021305 -37.846609 -453.15719 0 25300 -453.15719 -453.15719 -1.8189887 -1.6461324 -1.506914 -2.3039196 -453.15719 0 25400 -453.15719 -453.15719 -0.87376789 -0.80161752 -0.90800655 -0.91167961 -453.15719 0 25500 -453.15719 -453.15719 -0.53385011 -0.12605446 -1.0187725 -0.45672338 -453.15719 0 25600 -453.15719 -453.15719 -0.090397918 -0.1152705 -0.077537732 -0.078385525 -453.15719 0 25672 -453.15719 -453.15719 0.0092034317 0.025635795 -0.0016194817 0.0035939818 -453.15719 0 Loop time of 0.306139 on 1 procs for 408 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 = -453.157185994 -453.157189995 -453.157189995 Force two-norm initial, final = 0.0426948 3.41278e-05 Force max component initial, final = 0.040174 2.72121e-05 Final line search alpha, max atom move = 1 2.72121e-05 Iterations, force evaluations = 408 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25483 | 0.25483 | 0.25483 | 0.0 | 83.24 Neigh | 0.011124 | 0.011124 | 0.011124 | 0.0 | 3.63 Comm | 0.0098622 | 0.0098622 | 0.0098622 | 0.0 | 3.22 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.11 Other | | 0.02992 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25672 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25672 -453.15718 -453.15718 -18.089536 -12.858321 -1.2791314 -40.131156 -453.15718 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 25672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25672 -453.15718 -453.15718 -18.089536 -12.858321 -1.2791314 -40.131156 -453.15718 0 25700 -453.15719 -453.15719 0.9846481 0.59360977 0.856173 1.5041615 -453.15719 0 25800 -453.15719 -453.15719 0.22330076 0.18731951 0.073413628 0.40916914 -453.15719 0 25900 -453.15719 -453.15719 -1.137984 -1.7295861 -0.42175769 -1.2626081 -453.15719 0 26000 -453.15719 -453.15719 0.0043357943 0.084403492 -0.1355701 0.064173993 -453.15719 0 26100 -453.15719 -453.15719 0.051998677 0.09836679 -0.013024934 0.070654176 -453.15719 0 26200 -453.15719 -453.15719 0.0050889721 0.0044157472 0.0048488833 0.006002286 -453.15719 0 26300 -453.15719 -453.15719 0.0013061528 -0.00036522057 0.0025325761 0.0017511028 -453.15719 0 26400 -453.15719 -453.15719 -4.225484e-05 -0.00033289836 -0.00057483667 0.00078097051 -453.15719 0 26439 -453.15719 -453.15719 1.922959e-06 -1.4163715e-05 -2.667534e-05 4.6607932e-05 -453.15719 0 Loop time of 0.575561 on 1 procs for 767 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 = -453.157183054 -453.157187267 -453.157187267 Force two-norm initial, final = 0.0452393 5.93799e-08 Force max component initial, final = 0.0425989 4.94742e-08 Final line search alpha, max atom move = 1 4.94742e-08 Iterations, force evaluations = 767 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48675 | 0.48675 | 0.48675 | 0.0 | 84.57 Neigh | 0.011907 | 0.011907 | 0.011907 | 0.0 | 2.07 Comm | 0.018206 | 0.018206 | 0.018206 | 0.0 | 3.16 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.12 Other | | 0.05785 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26439 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26439 -453.15718 -453.15718 -19.121505 -13.525199 -1.4499512 -42.389365 -453.15718 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 26439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26439 -453.15718 -453.15718 -19.121505 -13.525199 -1.4499512 -42.389365 -453.15718 0 26500 -453.15719 -453.15719 -1.9041087 -3.6593627 -0.29236099 -1.7606025 -453.15719 0 26600 -453.15719 -453.15719 0.27464451 0.38406404 0.058462918 0.38140658 -453.15719 0 26700 -453.15719 -453.15719 -0.78062448 -1.101446 0.31734096 -1.5577684 -453.15719 0 26800 -453.15719 -453.15719 -0.0016069536 -0.0051261065 -0.0014817317 0.0017869773 -453.15719 0 26900 -453.15719 -453.15719 -0.0073152689 0.00024514849 -0.010532697 -0.011658258 -453.15719 0 27000 -453.15719 -453.15719 -0.0019026172 -0.002286714 -0.0024547338 -0.00096640384 -453.15719 0 27010 -453.15719 -453.15719 -0.0027532212 -0.005139708 3.7711189e-05 -0.0031576669 -453.15719 0 Loop time of 0.415319 on 1 procs for 571 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.15718481 -453.157189219 -453.157189219 Force two-norm initial, final = 0.0477705 7.94827e-06 Force max component initial, final = 0.0449957 5.45567e-06 Final line search alpha, max atom move = 1 5.45567e-06 Iterations, force evaluations = 571 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35451 | 0.35451 | 0.35451 | 0.0 | 85.36 Neigh | 0.0062535 | 0.0062535 | 0.0062535 | 0.0 | 1.51 Comm | 0.012955 | 0.012955 | 0.012955 | 0.0 | 3.12 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.13 Other | | 0.04094 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27010 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27010 -453.15719 -453.15719 10.421114 7.2932808 0.87933834 23.090722 -453.15719 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 27010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27010 -453.15719 -453.15719 10.421114 7.2932808 0.87933834 23.090722 -453.15719 0 27100 -453.15719 -453.15719 -0.25599175 0.60182247 -0.50517728 -0.86462044 -453.15719 0 27200 -453.15719 -453.15719 -0.0040203671 -0.032148796 -0.064759329 0.084847023 -453.15719 0 27267 -453.15719 -453.15719 0.00064605914 0.0027346196 -0.00077980155 -1.6640673e-05 -453.15719 0 Loop time of 0.206375 on 1 procs for 257 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 = -453.157186487 -453.157187654 -453.157187654 Force two-norm initial, final = 0.0260015 1.218e-05 Force max component initial, final = 0.0245103 3.92489e-06 Final line search alpha, max atom move = 1 3.92489e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17306 | 0.17306 | 0.17306 | 0.0 | 83.86 Neigh | 0.0048842 | 0.0048842 | 0.0048842 | 0.0 | 2.37 Comm | 0.0066137 | 0.0066137 | 0.0066137 | 0.0 | 3.20 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.12 Other | | 0.02153 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27267 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27267 -453.15719 -453.15719 10.498993 7.3446113 0.89698036 23.255388 -453.15719 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 27267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27267 -453.15719 -453.15719 10.498993 7.3446113 0.89698036 23.255388 -453.15719 0 27300 -453.15719 -453.15719 1.9225503 1.3005889 1.5795517 2.8875105 -453.15719 0 27400 -453.15719 -453.15719 -0.015964297 -0.061636589 -0.12623614 0.13997984 -453.15719 0 27500 -453.15719 -453.15719 -0.0026111991 -0.028380809 0.017219894 0.0033273182 -453.15719 0 27600 -453.15719 -453.15719 -0.11331598 -0.14782891 -0.13453425 -0.057584774 -453.15719 0 27700 -453.15719 -453.15719 -0.012557791 -0.013818752 -0.010764613 -0.013090008 -453.15719 0 27800 -453.15719 -453.15719 -0.0089261215 -0.01174075 -0.0055733413 -0.0094642733 -453.15719 0 27900 -453.15719 -453.15719 -0.012987657 -0.020951628 -0.0055536914 -0.012457653 -453.15719 0 28000 -453.15719 -453.15719 0.00017631529 -0.0029034742 0.0015465559 0.0018858642 -453.15719 0 28100 -453.15719 -453.15719 0.00048174034 0.0016986062 2.5732999e-05 -0.0002791182 -453.15719 0 28200 -453.15719 -453.15719 1.8614041e-05 -3.8967352e-05 3.5746249e-07 9.4452012e-05 -453.15719 0 28300 -453.15719 -453.15719 -9.1986054e-05 -5.8936651e-05 0.00011792911 -0.00033495062 -453.15719 0 28400 -453.15719 -453.15719 5.6303162e-08 -6.2012072e-08 2.6791721e-07 -3.6995651e-08 -453.15719 0 28410 -453.15719 -453.15719 -1.1742367e-07 9.0465001e-07 -1.3152263e-06 5.8305293e-08 -453.15719 0 Loop time of 0.841142 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.157186108 -453.157187267 -453.157187267 Force two-norm initial, final = 0.0261869 1.92337e-09 Force max component initial, final = 0.0246852 1.3961e-09 Final line search alpha, max atom move = 1 1.3961e-09 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7216 | 0.7216 | 0.7216 | 0.0 | 85.79 Neigh | 0.0069275 | 0.0069275 | 0.0069275 | 0.0 | 0.82 Comm | 0.026227 | 0.026227 | 0.026227 | 0.0 | 3.12 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.03 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.12 Other | | 0.08517 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28410 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28410 -453.15719 -453.15719 10.257954 7.1907802 0.85751327 22.725569 -453.15719 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 28410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28410 -453.15719 -453.15719 10.257954 7.1907802 0.85751327 22.725569 -453.15719 0 28500 -453.15719 -453.15719 1.1118803 2.2341536 0.11421593 0.98727127 -453.15719 0 28600 -453.15719 -453.15719 -0.022428109 -0.075761416 0.070267983 -0.061790895 -453.15719 0 28632 -453.15719 -453.15719 0.02494844 0.055796461 0.019167962 -0.00011910429 -453.15719 0 Loop time of 0.169499 on 1 procs for 222 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.157186923 -453.157188047 -453.157188047 Force two-norm initial, final = 0.0255936 9.33991e-05 Force max component initial, final = 0.0241229 5.92274e-05 Final line search alpha, max atom move = 1 5.92274e-05 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1422 | 0.1422 | 0.1422 | 0.0 | 83.90 Neigh | 0.0046661 | 0.0046661 | 0.0046661 | 0.0 | 2.75 Comm | 0.0054414 | 0.0054414 | 0.0054414 | 0.0 | 3.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.12 Other | | 0.01694 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28632 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28632 -453.15719 -453.15719 -4.8070522 -3.3555805 -0.35585938 -10.709717 -453.15719 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 28632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28632 -453.15719 -453.15719 -4.8070522 -3.3555805 -0.35585938 -10.709717 -453.15719 0 28700 -453.15719 -453.15719 -0.049336982 -0.21613827 -0.10841372 0.17654105 -453.15719 0 28800 -453.15719 -453.15719 -0.021360158 0.00015264775 -0.038437352 -0.025795772 -453.15719 0 28900 -453.15719 -453.15719 -0.0087900344 0.0014560857 -0.016387571 -0.011438618 -453.15719 0 29000 -453.15719 -453.15719 -0.0062211411 -0.0068410374 -0.0063321274 -0.0054902583 -453.15719 0 29100 -453.15719 -453.15719 0.00094938294 0.00067558754 0.0010602564 0.0011123049 -453.15719 0 29124 -453.15719 -453.15719 -5.7348624e-07 -2.087004e-05 3.0823843e-05 -1.1674262e-05 -453.15719 0 Loop time of 0.349652 on 1 procs for 492 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 = -453.157187251 -453.157187513 -453.157187513 Force two-norm initial, final = 0.0120497 4.75435e-08 Force max component initial, final = 0.0113682 3.27191e-08 Final line search alpha, max atom move = 1 3.27191e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30143 | 0.30143 | 0.30143 | 0.0 | 86.21 Neigh | 0.0020881 | 0.0020881 | 0.0020881 | 0.0 | 0.60 Comm | 0.010885 | 0.010885 | 0.010885 | 0.0 | 3.11 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.03 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.12 Other | | 0.03473 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29124 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29124 -453.15719 -453.15719 -4.8913251 -3.4486574 -0.38491614 -10.840402 -453.15719 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 29124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29124 -453.15719 -453.15719 -4.8913251 -3.4486574 -0.38491614 -10.840402 -453.15719 0 29200 -453.15719 -453.15719 -0.38735381 0.026670508 -0.19446144 -0.99427049 -453.15719 0 29248 -453.15719 -453.15719 -0.052257194 -0.032990996 -0.025884319 -0.097896268 -453.15719 0 Loop time of 0.0937951 on 1 procs for 124 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.157186992 -453.157187261 -453.157187261 Force two-norm initial, final = 0.0122136 0.000135786 Force max component initial, final = 0.0115069 0.000103916 Final line search alpha, max atom move = 1 0.000103916 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079887 | 0.079887 | 0.079887 | 0.0 | 85.17 Neigh | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 1.49 Comm | 0.0029299 | 0.0029299 | 0.0029299 | 0.0 | 3.12 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.01 Modify | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.13 Other | | 0.009447 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29248 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29248 -453.15719 -453.15719 -5.0022043 -3.5184727 -0.42062239 -11.067518 -453.15719 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 29248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29248 -453.15719 -453.15719 -5.0022043 -3.5184727 -0.42062239 -11.067518 -453.15719 0 29300 -453.15719 -453.15719 0.54291001 0.34763475 0.54220524 0.73889005 -453.15719 0 29400 -453.15719 -453.15719 -0.12526448 -0.20005945 -0.15604768 -0.019686304 -453.15719 0 29500 -453.15719 -453.15719 0.0062866315 0.01323094 0.013847783 -0.0082188284 -453.15719 0 29600 -453.15719 -453.15719 0.00022372246 0.00062250733 0.00060332888 -0.00055466884 -453.15719 0 29700 -453.15719 -453.15719 7.9055651e-05 5.7497148e-05 4.0841822e-05 0.00013882798 -453.15719 0 29800 -453.15719 -453.15719 -1.1332128e-06 -1.6390538e-06 -1.5449553e-06 -2.1562933e-07 -453.15719 0 29825 -453.15719 -453.15719 -6.2953964e-07 -5.0485034e-07 -7.5908921e-07 -6.2467938e-07 -453.15719 0 Loop time of 0.424396 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 = -453.157187013 -453.157187314 -453.157187314 Force two-norm initial, final = 0.0124646 1.17723e-09 Force max component initial, final = 0.011748 8.05761e-10 Final line search alpha, max atom move = 1 8.05761e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36607 | 0.36607 | 0.36607 | 0.0 | 86.26 Neigh | 0.0013931 | 0.0013931 | 0.0013931 | 0.0 | 0.33 Comm | 0.013286 | 0.013286 | 0.013286 | 0.0 | 3.13 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.12 Other | | 0.04302 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29825 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29825 -453.15719 -453.15719 2.5524899 1.7907788 0.21140741 5.6552834 -453.15719 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 29825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29825 -453.15719 -453.15719 2.5524899 1.7907788 0.21140741 5.6552834 -453.15719 0 29900 -453.15719 -453.15719 -0.020632848 -0.072710384 -0.025882428 0.036694269 -453.15719 0 30000 -453.15719 -453.15719 0.016111232 0.043296411 -0.035056926 0.040094211 -453.15719 0 30100 -453.15719 -453.15719 0.0017246949 0.001562175 0.0057329199 -0.0021210101 -453.15719 0 30200 -453.15719 -453.15719 0.00079622613 0.00035186498 0.0015439728 0.00049284062 -453.15719 0 30273 -453.15719 -453.15719 0.0011182208 0.00083467003 0.0013292047 0.0011907877 -453.15719 0 Loop time of 0.3274 on 1 procs for 448 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 = -453.157187183 -453.157187254 -453.157187254 Force two-norm initial, final = 0.0063694 2.10357e-06 Force max component initial, final = 0.00600299 1.41093e-06 Final line search alpha, max atom move = 1 1.41093e-06 Iterations, force evaluations = 448 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28287 | 0.28287 | 0.28287 | 0.0 | 86.40 Neigh | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.21 Comm | 0.010123 | 0.010123 | 0.010123 | 0.0 | 3.09 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.12 Other | | 0.03326 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30273 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30273 -453.15719 -453.15719 2.5378403 1.781711 0.21008361 5.6217263 -453.15719 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 30273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30273 -453.15719 -453.15719 2.5378403 1.781711 0.21008361 5.6217263 -453.15719 0 30300 -453.15719 -453.15719 -0.23380075 -0.17078881 -0.043641621 -0.48697182 -453.15719 0 30400 -453.15719 -453.15719 0.13772921 0.11980456 0.03730143 0.25608164 -453.15719 0 30463 -453.15719 -453.15719 -0.0069305674 -0.019263042 0.015342967 -0.016871627 -453.15719 0 Loop time of 0.158042 on 1 procs for 190 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.157187197 -453.157187267 -453.157187267 Force two-norm initial, final = 0.00633206 4.74281e-05 Force max component initial, final = 0.00596738 2.04475e-05 Final line search alpha, max atom move = 1 2.04475e-05 Iterations, force evaluations = 190 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13609 | 0.13609 | 0.13609 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049353 | 0.0049353 | 0.0049353 | 0.0 | 3.12 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.03 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.13 Other | | 0.01677 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30463 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30463 -453.15719 -453.15719 -1.2567247 -0.89819319 -0.085674898 -2.7863061 -453.15719 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 30463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30463 -453.15719 -453.15719 -1.2567247 -0.89819319 -0.085674898 -2.7863061 -453.15719 0 30500 -453.15719 -453.15719 -0.28092501 -0.28721564 -0.26383347 -0.29172592 -453.15719 0 30600 -453.15719 -453.15719 -0.032107458 -0.057917508 0.00021567767 -0.038620544 -453.15719 0 30700 -453.15719 -453.15719 -0.0021824353 -0.0041303232 0.00027469378 -0.0026916764 -453.15719 0 30800 -453.15719 -453.15719 -0.0010661043 -0.00081358097 -0.0015396638 -0.00084506806 -453.15719 0 30814 -453.15719 -453.15719 -0.00026766877 -0.0002441163 -0.0003758905 -0.00018299951 -453.15719 0 Loop time of 0.242457 on 1 procs for 351 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 = -453.157187234 -453.157187251 -453.157187251 Force two-norm initial, final = 0.00314265 7.08532e-07 Force max component initial, final = 0.00295762 3.99002e-07 Final line search alpha, max atom move = 1 3.99002e-07 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21054 | 0.21054 | 0.21054 | 0.0 | 86.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074267 | 0.0074267 | 0.0074267 | 0.0 | 3.06 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.04 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.12 Other | | 0.02412 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30814 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30814 -453.15719 -453.15719 -1.2537763 -0.88150898 -0.10201518 -2.7778049 -453.15719 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: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 30814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30814 -453.15719 -453.15719 -1.2537763 -0.88150898 -0.10201518 -2.7778049 -453.15719 0 30900 -453.15719 -453.15719 0.0077904879 0.025695039 0.00067223244 -0.0029958071 -453.15719 0 31000 -453.15719 -453.15719 -0.0068456335 0.00012652309 0.0044589779 -0.025122401 -453.15719 0 31100 -453.15719 -453.15719 -0.0090384935 -0.014274393 -0.012078845 -0.00076224314 -453.15719 0 31200 -453.15719 -453.15719 0.002229433 0.0070578969 -0.00059855666 0.00022895867 -453.15719 0 31254 -453.15719 -453.15719 0.0017161142 0.00062766953 0.0021151858 0.0024054873 -453.15719 0 Loop time of 0.323925 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.157187236 -453.157187254 -453.157187254 Force two-norm initial, final = 0.00312911 4.51562e-06 Force max component initial, final = 0.0029486 2.55339e-06 Final line search alpha, max atom move = 1 2.55339e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2802 | 0.2802 | 0.2802 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010052 | 0.010052 | 0.010052 | 0.0 | 3.10 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.12 Other | | 0.0332 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:25 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.88486 3.88486 3.88486 Created orthogonal box = (0 0 0) to (4.75796 2.74701 130.09) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.34395 5.49402 6.72877 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 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -452.64224 -452.64224 3114.6964 817.42842 817.42842 7709.2324 -452.64224 0 100 -453.07051 -453.07051 -1623.9492 -1307.0211 -1307.0446 -2257.7818 -453.07051 0 200 -453.07943 -453.07943 -65.618847 -38.498538 -50.075185 -108.28282 -453.07943 0 300 -453.0803 -453.0803 -4.6619132 8.7560994 -12.016963 -10.724876 -453.0803 0 400 -453.08039 -453.08039 3.7030855 3.0866974 0.60794356 7.4146156 -453.08039 0 500 -453.08042 -453.08042 2.2991314 3.2077561 -0.58690526 4.2765435 -453.08042 0 600 -453.08042 -453.08042 -3.4112854 -4.0824304 -3.9638404 -2.1875852 -453.08042 0 700 -453.08042 -453.08042 -0.10522814 -1.6118786 0.68417812 0.61201603 -453.08042 0 800 -453.08043 -453.08043 0.052661982 -0.12115249 0.090230157 0.18890828 -453.08043 0 900 -453.08043 -453.08043 -0.9549145 -1.6258748 -0.76181094 -0.47705779 -453.08043 0 1000 -453.39535 -453.39535 107.25338 126.19638 63.893884 131.66987 -453.39535 0 1100 -453.41356 -453.41356 -866.44791 -1363.2112 -605.73551 -630.39702 -453.41356 0 1200 -453.42906 -453.42906 224.28489 121.54558 188.83518 362.47391 -453.42906 0 1300 -453.44082 -453.44082 -11.68899 54.958756 -6.5740612 -83.451665 -453.44082 0 1400 -453.44182 -453.44182 -141.31734 -131.24511 -4.8124541 -287.89446 -453.44182 0 1500 -453.44365 -453.44365 -5.9789064 -8.9651169 -1.7174202 -7.2541821 -453.44365 0 1600 -453.44806 -453.44806 -222.41075 -308.19537 -213.26792 -145.76897 -453.44806 0 1700 -453.44954 -453.44954 -33.211425 -56.356164 -8.3240584 -34.954051 -453.44954 0 1800 -453.44993 -453.44993 -12.462058 45.04545 -76.176629 -6.2549957 -453.44993 0 1900 -453.45501 -453.45501 9.8152301 29.179124 2.943448 -2.6768814 -453.45501 0 2000 -453.45814 -453.45814 -18.239651 49.834936 -71.836351 -32.71754 -453.45814 0 2100 -453.45942 -453.45942 32.803426 40.870438 10.403677 47.136162 -453.45942 0 2200 -453.46023 -453.46023 -105.84652 -170.79219 -34.045537 -112.70184 -453.46023 0 2300 -453.46058 -453.46058 -13.008297 -28.937461 16.088004 -26.175433 -453.46058 0 2400 -453.46092 -453.46092 5.1707214 4.960926 6.5521129 3.9991252 -453.46092 0 2500 -453.46104 -453.46104 181.02709 185.41427 259.3032 98.363791 -453.46104 0 2600 -453.46113 -453.46113 -10.462341 -7.2383859 -8.3664646 -15.782172 -453.46113 0 2700 -453.46117 -453.46117 7.5935188 7.9207624 9.8021161 5.0576778 -453.46117 0 2800 -453.46118 -453.46118 1.1826961 10.193402 -9.0800476 2.4347341 -453.46118 0 2900 -453.4613 -453.4613 6.8505706 16.207378 2.6432825 1.7010517 -453.4613 0 3000 -453.46131 -453.46131 -2.242821 -5.2056552 0.81487162 -2.3376793 -453.46131 0 3100 -453.46131 -453.46131 -0.16132037 -0.31750678 -0.32278836 0.15633405 -453.46131 0 3200 -453.46131 -453.46131 0.26617412 0.23007471 0.25288307 0.31556458 -453.46131 0 3300 -453.46131 -453.46131 -0.22631399 -0.2591182 -0.22600599 -0.19381778 -453.46131 0 3400 -453.46131 -453.46131 -0.071471791 -0.13493972 -0.0139389 -0.065536753 -453.46131 0 3500 -453.46131 -453.46131 0.10987744 0.094900979 0.094532398 0.14019895 -453.46131 0 3600 -453.46131 -453.46131 0.00022477543 0.0042062437 0.026629495 -0.030161412 -453.46131 0 3700 -453.46131 -453.46131 0.0056605315 0.0067164346 0.013773884 -0.0035087238 -453.46131 0 3800 -453.46131 -453.46131 -8.0559318e-05 0.00040803109 0.001607549 -0.0022572581 -453.46131 0 3900 -453.46131 -453.46131 0.00045896035 0.00012985768 0.0008487929 0.00039823045 -453.46131 0 3987 -453.46131 -453.46131 0.032884838 0.032551077 0.031780993 0.034322444 -453.46131 0 Loop time of 3.33005 on 1 procs for 3987 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.642243847 -453.461305687 -453.461305687 Force two-norm initial, final = 8.88596 6.05102e-05 Force max component initial, final = 8.18134 3.64095e-05 Final line search alpha, max atom move = 1 3.64095e-05 Iterations, force evaluations = 3987 7977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2997 | 2.2997 | 2.2997 | 0.0 | 69.06 Neigh | 0.59714 | 0.59714 | 0.59714 | 0.0 | 17.93 Comm | 0.13407 | 0.13407 | 0.13407 | 0.0 | 4.03 Output | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2984 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15523 ave 15523 max 15523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15523 Ave neighs/atom = 133.819 Neighbor list builds = 1552 Dangerous builds = 1027 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3987 -452.6838 -452.6838 2753.086 2506.3274 -577.98095 6330.9114 -452.6838 0 4000 -452.9716 -452.9716 3430.6099 4752.168 1540.2999 3999.3617 -452.9716 0 4100 -453.35152 -453.35152 -1300.8504 -1757.5439 -1558.2948 -586.71256 -453.35152 0 4200 -453.40188 -453.40188 587.38519 633.6672 394.35237 734.13601 -453.40188 0 4300 -453.4206 -453.4206 -141.18937 -235.11979 -188.77826 0.32994386 -453.4206 0 4400 -453.42519 -453.42519 -22.252354 5.0459808 -56.055315 -15.747727 -453.42519 0 4500 -453.43468 -453.43468 108.77185 73.222721 143.98304 109.10979 -453.43468 0 4600 -453.43674 -453.43674 -47.539112 -57.830763 -20.205755 -64.580818 -453.43674 0 4700 -453.44102 -453.44102 87.155296 194.86071 165.23646 -98.631276 -453.44102 0 4800 -453.44201 -453.44201 14.423323 27.960101 -3.8041833 19.114052 -453.44201 0 4900 -453.44272 -453.44272 -4.7561261 -5.0050626 -6.3188631 -2.9444525 -453.44272 0 5000 -453.44354 -453.44354 -31.481504 -26.611745 -26.960793 -40.871972 -453.44354 0 5100 -453.4437 -453.4437 54.141737 70.282828 63.278052 28.864332 -453.4437 0 5200 -453.44439 -453.44439 12.603995 41.623867 23.697675 -27.509558 -453.44439 0 5300 -453.44506 -453.44506 -7.1396858 -3.6975192 -3.1761152 -14.545423 -453.44506 0 5400 -453.44519 -453.44519 8.3825701 9.361483 9.6861936 6.1000337 -453.44519 0 5500 -453.44559 -453.44559 6.1195991 19.630772 17.734315 -19.00629 -453.44559 0 5600 -453.4458 -453.4458 -360.47069 -282.16037 -344.45773 -454.79396 -453.4458 0 5700 -453.44705 -453.44705 -3.0078882 4.2878449 0.0072431827 -13.318753 -453.44705 0 5800 -453.44716 -453.44716 -56.138897 -53.632927 -46.211664 -68.5721 -453.44716 0 5900 -453.44721 -453.44721 5.7626003 8.29119 8.5751277 0.42148316 -453.44721 0 6000 -453.44724 -453.44724 17.805736 29.812397 9.3736938 14.231118 -453.44724 0 6100 -453.44725 -453.44725 0.99095856 6.263287 7.2476884 -10.5381 -453.44725 0 6200 -453.44754 -453.44754 -3.7638297 -6.9977006 -6.2278002 1.9340116 -453.44754 0 6300 -453.44754 -453.44754 -0.068968083 -0.3121531 -0.36218537 0.46743422 -453.44754 0 6400 -453.44755 -453.44755 -0.67670932 -0.60454634 -0.33659994 -1.0889817 -453.44755 0 6500 -453.44755 -453.44755 -0.23068 0.74748598 -0.97703567 -0.46249032 -453.44755 0 6600 -453.44755 -453.44755 -0.33963071 -0.65312501 -0.032181771 -0.33358536 -453.44755 0 6700 -453.44755 -453.44755 -0.14247805 -0.34655058 0.025581167 -0.10646473 -453.44755 0 6800 -453.44755 -453.44755 -0.21524492 -0.20739981 -0.1979822 -0.24035275 -453.44755 0 6900 -453.44755 -453.44755 0.37304284 0.17805905 -1.5410501 2.4821195 -453.44755 0 7000 -453.44755 -453.44755 -0.25260317 -0.23136108 -0.17029733 -0.3561511 -453.44755 0 7100 -453.44755 -453.44755 -1.9875058 -2.4179604 -0.65563148 -2.8889254 -453.44755 0 7200 -453.44755 -453.44755 0.067701339 0.095100117 0.015024496 0.092979405 -453.44755 0 7300 -453.44755 -453.44755 -0.068057523 0.038800095 0.015683855 -0.25865652 -453.44755 0 7400 -453.44755 -453.44755 0.13817862 0.15415848 0.14236866 0.11800872 -453.44755 0 7500 -453.44755 -453.44755 -0.10928919 -0.18978135 0.034727801 -0.17281403 -453.44755 0 7600 -453.44755 -453.44755 0.039016176 -0.034956881 0.00092510489 0.15108031 -453.44755 0 7700 -453.44755 -453.44755 0.024066311 0.017129377 0.032411045 0.022658511 -453.44755 0 7800 -453.44755 -453.44755 0.0072424631 0.015198163 0.0014873293 0.0050418967 -453.44755 0 7900 -453.44755 -453.44755 -0.001417642 -0.023066314 0.0072851939 0.011528194 -453.44755 0 8000 -453.44755 -453.44755 0.0049696787 0.00039756242 0.0069291895 0.0075822843 -453.44755 0 8100 -453.44755 -453.44755 0.00073859336 -0.00094949391 0.0028889622 0.00027631179 -453.44755 0 8200 -453.44755 -453.44755 8.2058778e-05 0.00037141495 0.00041869796 -0.00054393658 -453.44755 0 8300 -453.44755 -453.44755 1.4957078e-06 -9.2095168e-06 -5.5671428e-06 1.9263783e-05 -453.44755 0 8400 -453.44755 -453.44755 0.00090085842 0.0010167807 0.00089527162 0.00079052294 -453.44755 0 8500 -453.44755 -453.44755 5.9201772e-08 4.3273935e-06 -3.2254942e-06 -9.242939e-07 -453.44755 0 8600 -453.44755 -453.44755 -1.9514155e-05 -1.68211e-05 -2.0379013e-05 -2.134235e-05 -453.44755 0 8700 -453.44755 -453.44755 3.7984446e-09 3.3946712e-08 -6.5771944e-08 4.3220566e-08 -453.44755 0 8751 -453.44755 -453.44755 2.3600078e-09 9.021593e-07 2.1453738e-06 -3.040453e-06 -453.44755 0 Loop time of 4.12944 on 1 procs for 4764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -452.683795243 -453.447547677 -453.447547677 Force two-norm initial, final = 7.7671 4.10236e-09 Force max component initial, final = 6.71958 3.2266e-09 Final line search alpha, max atom move = 1 3.2266e-09 Iterations, force evaluations = 4764 9919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8174 | 2.8174 | 2.8174 | 0.0 | 68.23 Neigh | 0.76005 | 0.76005 | 0.76005 | 0.0 | 18.41 Comm | 0.16969 | 0.16969 | 0.16969 | 0.0 | 4.11 Output | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3814 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 1974 Dangerous builds = 1408 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8751 -453.15562 -453.15562 -965.07784 -974.92073 -959.86155 -960.45125 -453.15562 0 8800 -453.15795 -453.15795 -16.29661 43.307053 16.910959 -109.10784 -453.15795 0 8900 -453.15915 -453.15915 -9.5010931 -5.3536621 2.9722226 -26.12184 -453.15915 0 9000 -453.15921 -453.15921 10.893769 1.9464201 5.0554165 25.679469 -453.15921 0 9100 -453.15921 -453.15921 0.91317471 0.40100163 -0.052408218 2.3909307 -453.15921 0 9200 -453.15921 -453.15921 0.16524254 0.12464627 0.17032847 0.20075289 -453.15921 0 9300 -453.15921 -453.15921 0.11211654 0.15206878 0.12586351 0.058417322 -453.15921 0 9400 -453.15921 -453.15921 0.065665234 0.10187026 0.07082088 0.024304557 -453.15921 0 9500 -453.15921 -453.15921 -0.12955263 -0.11549239 -0.14850854 -0.12465695 -453.15921 0 9600 -453.15921 -453.15921 -0.076006149 -0.078739865 -0.10049957 -0.048779012 -453.15921 0 9700 -453.15921 -453.15921 -0.01688329 -0.0066775752 -0.021167067 -0.022805228 -453.15921 0 9722 -453.15921 -453.15921 -0.028623866 -0.039005383 -0.025689816 -0.021176399 -453.15921 0 Loop time of 0.830625 on 1 procs for 971 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 = -453.155624789 -453.159213421 -453.159213421 Force two-norm initial, final = 1.77615 6.56268e-05 Force max component initial, final = 1.03479 4.13744e-05 Final line search alpha, max atom move = 1 4.13744e-05 Iterations, force evaluations = 971 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60198 | 0.60198 | 0.60198 | 0.0 | 72.47 Neigh | 0.12553 | 0.12553 | 0.12553 | 0.0 | 15.11 Comm | 0.030772 | 0.030772 | 0.030772 | 0.0 | 3.70 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.10 Other | | 0.0713 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 334 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9722 -453.02529 -453.02529 1937.1745 717.40319 2034.1643 3059.956 -453.02529 0 9800 -453.07109 -453.07109 106.49499 92.256551 232.35265 -5.1242244 -453.07109 0 9900 -453.07422 -453.07422 -43.735069 -99.117504 -19.323221 -12.764483 -453.07422 0 10000 -453.07423 -453.07423 2.3328606 4.3226285 4.9819714 -2.3060181 -453.07423 0 10100 -453.07424 -453.07424 0.98656043 1.2739885 1.3912432 0.29444965 -453.07424 0 10200 -453.07424 -453.07424 -0.13803965 -0.12575937 -0.20675973 -0.081599834 -453.07424 0 10300 -453.07424 -453.07424 -0.15621032 -0.23707261 -0.38261337 0.15105502 -453.07424 0 10400 -453.07424 -453.07424 0.04643123 0.042295391 0.052515787 0.044482512 -453.07424 0 10500 -453.07424 -453.07424 -0.007757399 -0.0080468886 -0.0094336425 -0.0057916658 -453.07424 0 10600 -453.07424 -453.07424 -0.00021908502 -0.00020775428 -0.00024238994 -0.00020711084 -453.07424 0 10700 -453.07424 -453.07424 -2.8618476e-06 3.7618956e-06 -1.47989e-05 2.4514613e-06 -453.07424 0 10779 -453.07424 -453.07424 -6.8796842e-08 2.6882333e-07 -3.3219918e-07 -1.4301468e-07 -453.07424 0 Loop time of 0.911122 on 1 procs for 1057 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.025288248 -453.074239217 -453.074239217 Force two-norm initial, final = 4.03991 1.16124e-09 Force max component initial, final = 3.24576 3.77732e-10 Final line search alpha, max atom move = 1 3.77732e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67874 | 0.67874 | 0.67874 | 0.0 | 74.50 Neigh | 0.11638 | 0.11638 | 0.11638 | 0.0 | 12.77 Comm | 0.033032 | 0.033032 | 0.033032 | 0.0 | 3.63 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.10 Other | | 0.08183 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 272 Dangerous builds = 186 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10779 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10779 -453.07402 -453.07402 71.561076 127.15946 26.952194 60.571572 -453.07402 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 10779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10779 -453.07402 -453.07402 71.561076 127.15946 26.952194 60.571572 -453.07402 0 10800 -453.07405 -453.07405 1.699007 2.4020128 2.9111479 -0.21613974 -453.07405 0 10900 -453.07406 -453.07406 0.37121539 0.10284075 -0.17261231 1.1834177 -453.07406 0 11000 -453.07406 -453.07406 0.04837272 0.044504636 0.052544849 0.048068676 -453.07406 0 11100 -453.07406 -453.07406 0.001168335 0.017673637 0.0028395369 -0.017008169 -453.07406 0 11173 -453.07406 -453.07406 -6.4354968e-05 -6.2087793e-05 0.0030201586 -0.0031511357 -453.07406 0 Loop time of 0.311465 on 1 procs for 394 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 = -453.074023807 -453.074055137 -453.074055137 Force two-norm initial, final = 0.153168 4.68483e-06 Force max component initial, final = 0.135046 3.34668e-06 Final line search alpha, max atom move = 1 3.34668e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25391 | 0.25391 | 0.25391 | 0.0 | 81.52 Neigh | 0.016047 | 0.016047 | 0.016047 | 0.0 | 5.15 Comm | 0.010502 | 0.010502 | 0.010502 | 0.0 | 3.37 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.11 Other | | 0.03061 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11173 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11173 -453.07412 -453.07412 79.797208 146.80613 28.140307 64.445183 -453.07412 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: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 11173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11173 -453.07412 -453.07412 79.797208 146.80613 28.140307 64.445183 -453.07412 0 11200 -453.07415 -453.07415 -5.7560223 -0.92682026 1.21831 -17.559557 -453.07415 0 11300 -453.07416 -453.07416 -1.8777506 -0.93737179 0.052716274 -4.7485962 -453.07416 0 11400 -453.07416 -453.07416 -0.1942117 4.8513202 0.0010866499 -5.435042 -453.07416 0 11500 -453.07416 -453.07416 -0.0050683772 -0.19625142 0.18548032 -0.00443403 -453.07416 0 11600 -453.07416 -453.07416 0.10094916 -0.010015911 0.15957141 0.15329197 -453.07416 0 11700 -453.07416 -453.07416 -0.014868468 -0.030850488 -0.0070005523 -0.0067543627 -453.07416 0 11800 -453.07416 -453.07416 -0.002611162 -0.0025648483 -0.0029212624 -0.0023473754 -453.07416 0 11900 -453.07416 -453.07416 0.00028262129 -0.0012882208 -0.00024630884 0.0023823935 -453.07416 0 12000 -453.07416 -453.07416 -5.6475331e-06 -1.6112473e-05 2.9628446e-06 -3.7929708e-06 -453.07416 0 12100 -453.07416 -453.07416 3.4342949e-09 -2.209964e-08 2.8037112e-08 4.3654127e-09 -453.07416 0 12200 -453.07416 -453.07416 -4.2693311e-08 -7.1985275e-08 -2.4154211e-08 -3.1940446e-08 -453.07416 0 12219 -453.07416 -453.07416 6.0422664e-09 1.3144722e-09 1.1520357e-08 5.2919705e-09 -453.07416 0 Loop time of 0.826612 on 1 procs for 1046 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 = -453.074122037 -453.0741614 -453.0741614 Force two-norm initial, final = 0.173779 1.45538e-11 Force max component initial, final = 0.155919 1.22369e-11 Final line search alpha, max atom move = 1 1.22369e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68785 | 0.68785 | 0.68785 | 0.0 | 83.21 Neigh | 0.027965 | 0.027965 | 0.027965 | 0.0 | 3.38 Comm | 0.026571 | 0.026571 | 0.026571 | 0.0 | 3.21 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.03 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.12 Other | | 0.083 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12219 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12219 -453.07406 -453.07406 -40.160562 -77.462891 -13.178247 -29.840548 -453.07406 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: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 12219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12219 -453.07406 -453.07406 -40.160562 -77.462891 -13.178247 -29.840548 -453.07406 0 12300 -453.07407 -453.07407 -2.854609 -2.1571064 -2.936133 -3.4705877 -453.07407 0 12400 -453.07407 -453.07407 0.0043001779 0.00080252271 0.0060761893 0.0060218218 -453.07407 0 12448 -453.07407 -453.07407 0.033484386 0.020286891 0.054297783 0.025868484 -453.07407 0 Loop time of 0.169959 on 1 procs for 229 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.074059468 -453.07406847 -453.07406847 Force two-norm initial, final = 0.0897085 7.70031e-05 Force max component initial, final = 0.0822757 5.76679e-05 Final line search alpha, max atom move = 1 5.76679e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14505 | 0.14505 | 0.14505 | 0.0 | 85.34 Neigh | 0.0021019 | 0.0021019 | 0.0021019 | 0.0 | 1.24 Comm | 0.0053344 | 0.0053344 | 0.0053344 | 0.0 | 3.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.11 Other | | 0.01725 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12448 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12448 -453.07404 -453.07404 -40.443312 -72.116958 -14.792518 -34.42046 -453.07404 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 12448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12448 -453.07404 -453.07404 -40.443312 -72.116958 -14.792518 -34.42046 -453.07404 0 12500 -453.07405 -453.07405 1.0197632 0.87071431 0.82345673 1.3651186 -453.07405 0 12600 -453.07406 -453.07406 0.25232295 -0.10051286 0.62231886 0.23516283 -453.07406 0 12700 -453.07406 -453.07406 -0.26618337 -0.35171956 -0.091056273 -0.35577427 -453.07406 0 12713 -453.07406 -453.07406 0.00039031638 0.0063698798 0.01241361 -0.017612541 -453.07406 0 Loop time of 0.211545 on 1 procs for 265 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 = -453.074044848 -453.07405513 -453.07405513 Force two-norm initial, final = 0.0867779 3.82538e-05 Force max component initial, final = 0.0765956 1.8706e-05 Final line search alpha, max atom move = 1 1.8706e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1751 | 0.1751 | 0.1751 | 0.0 | 82.77 Neigh | 0.0082917 | 0.0082917 | 0.0082917 | 0.0 | 3.92 Comm | 0.0068748 | 0.0068748 | 0.0068748 | 0.0 | 3.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.12 Other | | 0.02098 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12713 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12713 -453.07411 -453.07411 -37.143376 -66.985488 -13.60589 -30.83875 -453.07411 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 12713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12713 -453.07411 -453.07411 -37.143376 -66.985488 -13.60589 -30.83875 -453.07411 0 12800 -453.07411 -453.07411 2.7865659 1.1539358 4.8513343 2.3544275 -453.07411 0 12900 -453.07411 -453.07411 0.089171358 0.091457948 0.10712686 0.068929268 -453.07411 0 13000 -453.07411 -453.07411 -0.029928074 -0.033555339 -0.023321054 -0.032907828 -453.07411 0 13100 -453.07411 -453.07411 0.00042719397 0.0012452356 -0.0012545906 0.0012909368 -453.07411 0 13177 -453.07411 -453.07411 1.3349738e-06 -0.00025608682 0.00016352569 9.6566049e-05 -453.07411 0 Loop time of 0.351958 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.074105777 -453.074114031 -453.074114031 Force two-norm initial, final = 0.0800805 3.45162e-07 Force max component initial, final = 0.0711436 2.71989e-07 Final line search alpha, max atom move = 1 2.71989e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30266 | 0.30266 | 0.30266 | 0.0 | 85.99 Neigh | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 0.51 Comm | 0.01096 | 0.01096 | 0.01096 | 0.0 | 3.11 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.12 Other | | 0.03606 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13177 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13177 -453.07407 -453.07407 18.215956 32.608257 6.7710638 15.268547 -453.07407 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 13177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13177 -453.07407 -453.07407 18.215956 32.608257 6.7710638 15.268547 -453.07407 0 13200 -453.07408 -453.07408 2.7604439 4.4669664 2.009435 1.8049302 -453.07408 0 13300 -453.07408 -453.07408 0.23918288 0.54024641 -0.072513112 0.24981535 -453.07408 0 13400 -453.07408 -453.07408 -0.035319463 -0.044127299 -0.0084791369 -0.053351952 -453.07408 0 13500 -453.07408 -453.07408 -0.0015643685 0.00015529353 0.010611413 -0.015459812 -453.07408 0 13600 -453.07408 -453.07408 0.00071716572 0.0012265802 0.0005009988 0.00042391812 -453.07408 0 13700 -453.07408 -453.07408 0.001074087 0.0011000853 0.00060658887 0.0015155867 -453.07408 0 13800 -453.07408 -453.07408 1.0129671e-05 4.4004019e-06 7.3836956e-06 1.8604917e-05 -453.07408 0 13900 -453.07408 -453.07408 6.7935768e-07 1.4113036e-06 2.1491843e-07 4.1185102e-07 -453.07408 0 14000 -453.07408 -453.07408 8.8831988e-09 9.257054e-09 -2.3102179e-10 1.7623564e-08 -453.07408 0 14100 -453.07408 -453.07408 6.3072325e-09 -1.8532079e-09 2.4071177e-08 -3.2962713e-09 -453.07408 0 14101 -453.07408 -453.07408 -2.9086545e-08 -3.5608361e-08 -1.4722399e-08 -3.6928875e-08 -453.07408 0 Loop time of 0.691941 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.07407395 -453.074075954 -453.074075954 Force two-norm initial, final = 0.0391283 5.83011e-11 Force max component initial, final = 0.0346316 3.92206e-11 Final line search alpha, max atom move = 1 3.92206e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59805 | 0.59805 | 0.59805 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021407 | 0.021407 | 0.021407 | 0.0 | 3.09 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.13 Other | | 0.07144 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14101 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14101 -453.07405 -453.07405 18.71932 33.809626 6.8431332 15.505199 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 14101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14101 -453.07405 -453.07405 18.71932 33.809626 6.8431332 15.505199 -453.07405 0 14200 -453.07406 -453.07406 0.02343346 -0.041631316 0.023005487 0.088926211 -453.07406 0 14300 -453.07406 -453.07406 0.00085058341 -0.0030264841 0.0038429856 0.0017352487 -453.07406 0 14333 -453.07406 -453.07406 0.00038728116 -0.00020310228 -0.00018340031 0.0015483461 -453.07406 0 Loop time of 0.162001 on 1 procs for 232 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.074053036 -453.074055133 -453.074055133 Force two-norm initial, final = 0.0403864 3.06053e-06 Force max component initial, final = 0.0359079 1.64445e-06 Final line search alpha, max atom move = 1 1.64445e-06 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14049 | 0.14049 | 0.14049 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050449 | 0.0050449 | 0.0050449 | 0.0 | 3.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.11 Other | | 0.01625 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14333 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14333 -453.07405 -453.07405 19.242294 35.054049 6.9187213 15.754111 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 14333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14333 -453.07405 -453.07405 19.242294 35.054049 6.9187213 15.754111 -453.07405 0 14400 -453.07405 -453.07405 -0.14755078 0.13044377 -0.54568455 -0.027411572 -453.07405 0 14456 -453.07405 -453.07405 -0.00059388941 0.003565377 0.011466397 -0.016813442 -453.07405 0 Loop time of 0.101 on 1 procs for 123 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 = -453.074050108 -453.074052305 -453.074052305 Force two-norm initial, final = 0.0416945 3.97503e-05 Force max component initial, final = 0.03723 1.78573e-05 Final line search alpha, max atom move = 1 1.78573e-05 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086051 | 0.086051 | 0.086051 | 0.0 | 85.20 Neigh | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.97 Comm | 0.0033066 | 0.0033066 | 0.0033066 | 0.0 | 3.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.11 Other | | 0.01053 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14456 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14456 -453.07407 -453.07407 19.782129 36.343408 7.0094694 15.993509 -453.07407 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: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 14456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14456 -453.07407 -453.07407 19.782129 36.343408 7.0094694 15.993509 -453.07407 0 14500 -453.07407 -453.07407 -1.7474367 -1.0873933 -1.929524 -2.2253929 -453.07407 0 14600 -453.07407 -453.07407 0.72221501 0.68871197 0.6489709 0.82896217 -453.07407 0 14700 -453.07407 -453.07407 0.10533421 0.085603283 0.1239579 0.10644146 -453.07407 0 14800 -453.07407 -453.07407 -0.064814053 -0.10423566 -0.0039345754 -0.08627192 -453.07407 0 14900 -453.07407 -453.07407 -4.1713439e-05 -0.00086248431 4.0350786e-05 0.00069699321 -453.07407 0 14998 -453.07407 -453.07407 -7.5847276e-06 -2.3135762e-06 -2.2873609e-05 2.4330024e-06 -453.07407 0 Loop time of 0.401335 on 1 procs for 542 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 = -453.074065927 -453.074068475 -453.074068475 Force two-norm initial, final = 0.043048 6.85272e-08 Force max component initial, final = 0.0385999 2.42946e-08 Final line search alpha, max atom move = 1 2.42946e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34561 | 0.34561 | 0.34561 | 0.0 | 86.12 Neigh | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.35 Comm | 0.012505 | 0.012505 | 0.012505 | 0.0 | 3.12 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.12 Other | | 0.04122 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14998 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14998 -453.07406 -453.07406 -10.20077 -18.44259 -3.667034 -8.4926843 -453.07406 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: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 14998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14998 -453.07406 -453.07406 -10.20077 -18.44259 -3.667034 -8.4926843 -453.07406 0 15000 -453.07406 -453.07406 -0.41167016 0.17008665 -0.48045785 -0.92463929 -453.07406 0 15100 -453.07406 -453.07406 -0.65505965 -2.0569688 0.54990734 -0.45811753 -453.07406 0 15200 -453.07406 -453.07406 0.11416474 0.16163736 0.078618083 0.10223877 -453.07406 0 15300 -453.07406 -453.07406 0.057034311 0.12996159 0.039111792 0.0020295471 -453.07406 0 15400 -453.07406 -453.07406 -0.084773051 -0.073881734 -0.077014652 -0.10342277 -453.07406 0 15500 -453.07406 -453.07406 -0.068861925 -0.022507395 -0.1306995 -0.053378878 -453.07406 0 15600 -453.07406 -453.07406 -0.022182017 0.0033384925 -0.05288611 -0.016998432 -453.07406 0 15700 -453.07406 -453.07406 -0.051406199 -0.019074932 -0.096560906 -0.038582758 -453.07406 0 15800 -453.07406 -453.07406 -0.017454425 -0.02055672 -0.013286352 -0.018520203 -453.07406 0 15900 -453.07406 -453.07406 -3.6150345e-05 -3.4872015e-05 2.5210597e-05 -9.8789618e-05 -453.07406 0 16000 -453.07406 -453.07406 -2.5843428e-05 -1.6789855e-05 -5.0283215e-05 -1.0457215e-05 -453.07406 0 16100 -453.07406 -453.07406 -2.9520914e-09 -2.8431695e-08 -4.8352104e-08 6.7927525e-08 -453.07406 0 16191 -453.07406 -453.07406 1.0995944e-07 2.2038165e-07 -1.3865293e-07 2.4814961e-07 -453.07406 0 Loop time of 0.864053 on 1 procs for 1193 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.074057099 -453.074057882 -453.074057882 Force two-norm initial, final = 0.022029 4.11971e-10 Force max component initial, final = 0.0195879 2.6356e-10 Final line search alpha, max atom move = 1 2.6356e-10 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74684 | 0.74684 | 0.74684 | 0.0 | 86.43 Neigh | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.12 Comm | 0.026884 | 0.026884 | 0.026884 | 0.0 | 3.11 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.03 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.12 Other | | 0.08802 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16191 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16191 -453.07405 -453.07405 -9.8526589 -18.086933 -3.490251 -7.9807929 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 16191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16191 -453.07405 -453.07405 -9.8526589 -18.086933 -3.490251 -7.9807929 -453.07405 0 16200 -453.07405 -453.07405 -0.69132726 -0.45441909 -0.35990539 -1.2596573 -453.07405 0 16300 -453.07405 -453.07405 -0.18549923 -0.26843564 -0.18059912 -0.10746292 -453.07405 0 16400 -453.07405 -453.07405 0.011130485 0.01444927 0.015113103 0.0038290822 -453.07405 0 16500 -453.07405 -453.07405 -0.001440832 -0.0025806012 0.0040149439 -0.0057568389 -453.07405 0 16600 -453.07405 -453.07405 -0.0010889184 -0.0010976186 -0.00096167133 -0.0012074652 -453.07405 0 16700 -453.07405 -453.07405 3.7494925e-08 -8.7748212e-07 -4.8394561e-07 1.4739125e-06 -453.07405 0 16800 -453.07405 -453.07405 2.8529574e-07 1.3773264e-07 3.227285e-07 3.9542607e-07 -453.07405 0 16900 -453.07405 -453.07405 9.9787197e-09 3.989153e-08 -2.8549342e-08 1.8593971e-08 -453.07405 0 16932 -453.07405 -453.07405 1.2751735e-08 1.1135056e-08 -1.9907276e-08 4.7027424e-08 -453.07405 0 Loop time of 0.53553 on 1 procs for 741 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 = -453.074051736 -453.074052306 -453.074052306 Force two-norm initial, final = 0.0214331 5.57202e-11 Force max component initial, final = 0.01921 4.99473e-11 Final line search alpha, max atom move = 1 4.99473e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46264 | 0.46264 | 0.46264 | 0.0 | 86.39 Neigh | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.13 Comm | 0.016865 | 0.016865 | 0.016865 | 0.0 | 3.15 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.12 Other | | 0.05456 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16932 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16932 -453.07405 -453.07405 -9.7170387 -17.764453 -3.4704522 -7.9162106 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 16932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16932 -453.07405 -453.07405 -9.7170387 -17.764453 -3.4704522 -7.9162106 -453.07405 0 17000 -453.07405 -453.07405 0.28680398 0.15588974 0.33793673 0.36658547 -453.07405 0 17055 -453.07405 -453.07405 -0.11149964 -0.19236049 -0.10767635 -0.034462069 -453.07405 0 Loop time of 0.104767 on 1 procs for 123 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 = -453.074050865 -453.07405142 -453.07405142 Force two-norm initial, final = 0.0210932 0.000252462 Force max component initial, final = 0.0188674 0.000204305 Final line search alpha, max atom move = 1 0.000204305 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089447 | 0.089447 | 0.089447 | 0.0 | 85.38 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.76 Comm | 0.0032158 | 0.0032158 | 0.0032158 | 0.0 | 3.07 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.11 Other | | 0.01116 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17055 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17055 -453.07405 -453.07405 -9.6944856 -17.63777 -3.5586437 -7.8870429 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 17055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17055 -453.07405 -453.07405 -9.6944856 -17.63777 -3.5586437 -7.8870429 -453.07405 0 17100 -453.07406 -453.07406 0.068302091 0.20031763 -0.094795921 0.099384569 -453.07406 0 17200 -453.07406 -453.07406 0.055988303 0.090825554 0.063634247 0.013505107 -453.07406 0 17300 -453.07406 -453.07406 0.0093386762 0.037111693 0.010893306 -0.01998897 -453.07406 0 17400 -453.07406 -453.07406 0.0096478826 0.007741878 0.024453321 -0.0032515516 -453.07406 0 17500 -453.07406 -453.07406 0.00023790257 0.00013500008 0.00050540372 7.3303901e-05 -453.07406 0 17600 -453.07406 -453.07406 -1.1689858e-05 -1.9421054e-05 -1.6996418e-05 1.3478993e-06 -453.07406 0 17700 -453.07406 -453.07406 5.4783893e-08 2.9646931e-07 2.4365431e-07 -3.7577194e-07 -453.07406 0 17800 -453.07406 -453.07406 -5.9268446e-09 1.0530322e-08 1.416912e-09 -2.9727768e-08 -453.07406 0 17900 -453.07406 -453.07406 2.5413789e-10 -2.4700603e-09 4.1486723e-11 3.1909872e-09 -453.07406 0 17923 -453.07406 -453.07406 -1.5635937e-08 -1.4392708e-09 -3.4263316e-08 -1.1205224e-08 -453.07406 0 Loop time of 0.643807 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 = -453.074054608 -453.074055132 -453.074055132 Force two-norm initial, final = 0.0209729 3.83998e-11 Force max component initial, final = 0.0187327 3.63899e-11 Final line search alpha, max atom move = 1 3.63899e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55581 | 0.55581 | 0.55581 | 0.0 | 86.33 Neigh | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.16 Comm | 0.020183 | 0.020183 | 0.020183 | 0.0 | 3.13 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.12 Other | | 0.06583 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17923 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17923 -453.07405 -453.07405 4.7679381 8.6645238 1.7227808 3.9165098 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 17923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17923 -453.07405 -453.07405 4.7679381 8.6645238 1.7227808 3.9165098 -453.07405 0 18000 -453.07405 -453.07405 -0.10919668 -0.29850357 -0.0164408 -0.01264567 -453.07405 0 18100 -453.07405 -453.07405 -0.00084838428 0.010547584 0.0014199782 -0.014512715 -453.07405 0 18200 -453.07405 -453.07405 -0.00091863908 -0.0011621855 -0.0009642426 -0.00062948914 -453.07405 0 18275 -453.07405 -453.07405 5.5789853e-06 -0.00013867373 -2.1926841e-05 0.00017733753 -453.07405 0 Loop time of 0.252167 on 1 procs for 352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.074052574 -453.074052709 -453.074052709 Force two-norm initial, final = 0.0103184 4.84132e-07 Force max component initial, final = 0.00920237 1.88346e-07 Final line search alpha, max atom move = 1 1.88346e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21855 | 0.21855 | 0.21855 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077331 | 0.0077331 | 0.0077331 | 0.0 | 3.07 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.12 Other | | 0.02553 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18275 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18275 -453.07405 -453.07405 4.8009667 8.7429972 1.7275591 3.9323439 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 18275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18275 -453.07405 -453.07405 4.8009667 8.7429972 1.7275591 3.9323439 -453.07405 0 18300 -453.07405 -453.07405 -0.26638175 -0.68122353 0.21169877 -0.3296205 -453.07405 0 18400 -453.07405 -453.07405 0.0037925607 0.0020956372 0.0043798124 0.0049022326 -453.07405 0 18500 -453.07405 -453.07405 0.00028684181 0.00039521888 0.0003432678 0.00012203875 -453.07405 0 18600 -453.07405 -453.07405 1.648412e-05 7.5439122e-06 1.4864289e-05 2.7044159e-05 -453.07405 0 18680 -453.07405 -453.07405 -9.111934e-07 1.0619292e-05 -2.6548802e-06 -1.0697992e-05 -453.07405 0 Loop time of 0.289561 on 1 procs for 405 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 = -453.074051286 -453.074051423 -453.074051423 Force two-norm initial, final = 0.010401 1.64333e-08 Force max component initial, final = 0.00928574 1.13621e-08 Final line search alpha, max atom move = 1 1.13621e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25087 | 0.25087 | 0.25087 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089571 | 0.0089571 | 0.0089571 | 0.0 | 3.09 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.12 Other | | 0.02929 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18680 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18680 -453.07405 -453.07405 4.8341492 8.822142 1.732405 3.9479005 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 18680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18680 -453.07405 -453.07405 4.8341492 8.822142 1.732405 3.9479005 -453.07405 0 18700 -453.07405 -453.07405 0.21033238 0.2860587 0.14361938 0.20131907 -453.07405 0 18778 -453.07405 -453.07405 -0.020461651 0.036644488 -0.083229118 -0.014800323 -453.07405 0 Loop time of 0.077481 on 1 procs for 98 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 = -453.074051146 -453.074051284 -453.074051284 Force two-norm initial, final = 0.0104842 0.000105649 Force max component initial, final = 0.00936983 8.83967e-05 Final line search alpha, max atom move = 1 8.83967e-05 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066806 | 0.066806 | 0.066806 | 0.0 | 86.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024531 | 0.0024531 | 0.0024531 | 0.0 | 3.17 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.13 Other | | 0.008109 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18778 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18778 -453.07405 -453.07405 4.8475945 8.9394727 1.6541082 3.9492026 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 18778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18778 -453.07405 -453.07405 4.8475945 8.9394727 1.6541082 3.9492026 -453.07405 0 18800 -453.07405 -453.07405 -1.3050463 -0.91134029 -2.1169898 -0.88680875 -453.07405 0 18900 -453.07405 -453.07405 0.061396326 0.023621287 0.11771373 0.042853963 -453.07405 0 18955 -453.07405 -453.07405 -0.006842023 -0.010316017 -0.00016634144 -0.010043711 -453.07405 0 Loop time of 0.13445 on 1 procs for 177 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 = -453.074052173 -453.074052306 -453.074052306 Force two-norm initial, final = 0.0105823 2.24865e-05 Force max component initial, final = 0.00949447 1.09564e-05 Final line search alpha, max atom move = 1 1.09564e-05 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1161 | 0.1161 | 0.1161 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041399 | 0.0041399 | 0.0041399 | 0.0 | 3.08 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.11 Other | | 0.01401 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18955 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18955 -453.07405 -453.07405 -2.4469557 -4.4766893 -0.8695529 -1.9946248 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 18955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18955 -453.07405 -453.07405 -2.4469557 -4.4766893 -0.8695529 -1.9946248 -453.07405 0 19000 -453.07405 -453.07405 0.029401448 0.0098494466 0.064728607 0.01362629 -453.07405 0 19056 -453.07405 -453.07405 0.13702481 0.059560594 0.18080696 0.17070687 -453.07405 0 Loop time of 0.077471 on 1 procs for 101 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 = -453.074051613 -453.074051648 -453.074051648 Force two-norm initial, final = 0.00531453 0.00028037 Force max component initial, final = 0.00475464 0.000192032 Final line search alpha, max atom move = 1 0.000192032 Iterations, force evaluations = 101 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066847 | 0.066847 | 0.066847 | 0.0 | 86.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002435 | 0.002435 | 0.002435 | 0.0 | 3.14 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.14 Other | | 0.008068 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19056 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19056 -453.07405 -453.07405 -2.294527 -4.386382 -0.6873544 -1.8098445 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 19056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19056 -453.07405 -453.07405 -2.294527 -4.386382 -0.6873544 -1.8098445 -453.07405 0 19100 -453.07405 -453.07405 0.094371518 0.089888026 0.080827807 0.11239872 -453.07405 0 19200 -453.07405 -453.07405 0.020092997 0.0086795287 0.054544928 -0.0029454663 -453.07405 0 19231 -453.07405 -453.07405 -0.029323889 -0.058333906 -0.016518416 -0.013119345 -453.07405 0 Loop time of 0.12305 on 1 procs for 175 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 = -453.074051255 -453.074051284 -453.074051284 Force two-norm initial, final = 0.00511764 7.86318e-05 Force max component initial, final = 0.00465871 6.19557e-05 Final line search alpha, max atom move = 1 6.19557e-05 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10673 | 0.10673 | 0.10673 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037932 | 0.0037932 | 0.0037932 | 0.0 | 3.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.11 Other | | 0.01235 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19231 -453.07405 -453.07405 -2.452504 -4.4844563 -0.88342841 -1.9896274 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 19231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19231 -453.07405 -453.07405 -2.452504 -4.4844563 -0.88342841 -1.9896274 -453.07405 0 19300 -453.07405 -453.07405 0.043196611 0.036769212 -0.031629844 0.12445047 -453.07405 0 19400 -453.07405 -453.07405 0.040161958 0.028258444 0.031569453 0.060657977 -453.07405 0 19500 -453.07405 -453.07405 0.022178545 0.032757192 0.034866739 -0.001088295 -453.07405 0 19541 -453.07405 -453.07405 -0.054008186 -0.042766781 -0.043833155 -0.075424624 -453.07405 0 Loop time of 0.245142 on 1 procs for 310 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 = -453.074051174 -453.074051208 -453.074051208 Force two-norm initial, final = 0.00532206 0.00012389 Force max component initial, final = 0.00476287 8.01072e-05 Final line search alpha, max atom move = 1 8.01072e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21122 | 0.21122 | 0.21122 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077124 | 0.0077124 | 0.0077124 | 0.0 | 3.15 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.12 Other | | 0.02586 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19541 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19541 -453.07405 -453.07405 -2.4686719 -4.4486361 -0.90949975 -2.0478799 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 19541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19541 -453.07405 -453.07405 -2.4686719 -4.4486361 -0.90949975 -2.0478799 -453.07405 0 19600 -453.07405 -453.07405 -0.0030184761 0.18954342 -0.035582127 -0.16301672 -453.07405 0 19700 -453.07405 -453.07405 2.7867411e-05 -0.00031255349 0.0018477479 -0.0014515922 -453.07405 0 19800 -453.07405 -453.07405 0.00049064099 0.00030476595 0.0010929928 7.4164225e-05 -453.07405 0 19857 -453.07405 -453.07405 9.0726253e-06 0.00028462947 -0.00016333461 -9.4076984e-05 -453.07405 0 Loop time of 0.220191 on 1 procs for 316 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.074051389 -453.074051422 -453.074051422 Force two-norm initial, final = 0.00531827 3.8378e-07 Force max component initial, final = 0.00472482 3.023e-07 Final line search alpha, max atom move = 1 3.023e-07 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19109 | 0.19109 | 0.19109 | 0.0 | 86.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068243 | 0.0068243 | 0.0068243 | 0.0 | 3.10 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.11 Other | | 0.02199 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19857 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19857 -453.07405 -453.07405 1.2058642 2.1995714 0.43250082 0.9855203 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 19857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19857 -453.07405 -453.07405 1.2058642 2.1995714 0.43250082 0.9855203 -453.07405 0 19900 -453.07405 -453.07405 0.032739097 -0.051432488 0.033526741 0.11612304 -453.07405 0 20000 -453.07405 -453.07405 0.0055200406 0.012325927 0.0057341869 -0.0014999919 -453.07405 0 20100 -453.07405 -453.07405 0.00066117432 -0.0002691197 0.0019504578 0.00030218487 -453.07405 0 20200 -453.07405 -453.07405 0.0025206529 0.0012300807 0.0010281799 0.0053036982 -453.07405 0 20255 -453.07405 -453.07405 6.8127161e-06 0.00021056471 0.00021581184 -0.0004059384 -453.07405 0 Loop time of 0.285967 on 1 procs for 398 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 = -453.074051271 -453.07405128 -453.07405128 Force two-norm initial, final = 0.00261461 5.46611e-07 Force max component initial, final = 0.00233612 4.3114e-07 Final line search alpha, max atom move = 1 4.3114e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24765 | 0.24765 | 0.24765 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087643 | 0.0087643 | 0.0087643 | 0.0 | 3.06 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.12 Other | | 0.02912 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20255 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20255 -453.07405 -453.07405 1.2079293 2.2044194 0.43318013 0.98618842 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 20255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20255 -453.07405 -453.07405 1.2079293 2.2044194 0.43318013 0.98618842 -453.07405 0 20300 -453.07405 -453.07405 0.036059714 -0.057947502 0.026228243 0.1398984 -453.07405 0 20314 -453.07405 -453.07405 0.014572936 -0.0078930962 0.043906511 0.0077053924 -453.07405 0 Loop time of 0.0420818 on 1 procs for 59 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -453.0740512 -453.074051209 -453.074051209 Force two-norm initial, final = 0.00261966 6.2164e-05 Force max component initial, final = 0.00234127 4.66324e-05 Final line search alpha, max atom move = 1 4.66324e-05 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036505 | 0.036505 | 0.036505 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 3.02 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.11 Other | | 0.00424 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20314 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20314 -453.07405 -453.07405 1.2246262 2.2013676 0.47718688 0.99532417 -453.07405 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: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 20314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20314 -453.07405 -453.07405 1.2246262 2.2013676 0.47718688 0.99532417 -453.07405 0 20400 -453.07405 -453.07405 -0.012563656 -0.014213094 -0.01547252 -0.008005355 -453.07405 0 20500 -453.07405 -453.07405 -0.010418434 -0.019939181 -0.014350699 0.0030345768 -453.07405 0 20600 -453.07405 -453.07405 -8.3895974e-05 -0.00020387207 -5.0398077e-05 2.5822296e-06 -453.07405 0 20700 -453.07405 -453.07405 -1.6674054e-07 -3.6697808e-06 -9.4705828e-07 4.1166174e-06 -453.07405 0 20800 -453.07405 -453.07405 -2.6346797e-10 3.7494588e-08 -2.0407072e-08 -1.787792e-08 -453.07405 0 20900 -453.07405 -453.07405 -3.6239847e-08 -4.3909466e-08 -2.5132494e-08 -3.9677581e-08 -453.07405 0 20962 -453.07405 -453.07405 -3.2570123e-08 -4.0507175e-08 -2.9458731e-08 -2.7744464e-08 -453.07405 0 Loop time of 0.501951 on 1 procs for 648 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 = -453.074051201 -453.07405121 -453.07405121 Force two-norm initial, final = 0.00262947 6.0857e-11 Force max component initial, final = 0.00233803 4.30219e-11 Final line search alpha, max atom move = 1 4.30219e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43273 | 0.43273 | 0.43273 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015608 | 0.015608 | 0.015608 | 0.0 | 3.11 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.12 Other | | 0.05289 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:16 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 ***********************************************************